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Showing metabocard for (11Z,14Z)-icosa-11,14-dienoyl-CoA (HMDB0303949)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:54:44 UTC
Update Date2021-09-24 05:54:44 UTC
HMDB IDHMDB0303949
Secondary Accession NumbersNone
Metabolite Identification
Common Name(11Z,14Z)-icosa-11,14-dienoyl-CoA
Description4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(icosa-11,14-dienoylsulfanyl)ethyl]carboximidato}ethyl)-3,3-dimethylbutanecarboximidate belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Based on a literature review a significant number of articles have been published on 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(icosa-11,14-dienoylsulfanyl)ethyl]carboximidato}ethyl)-3,3-dimethylbutanecarboximidate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303949 ((11Z,14Z)-icosa-11,14-dienoyl-CoA)


  Mrv1533005141521352D          

 69 71  0  0  0  0            999 V2000
   16.3108   -9.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3108  -10.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5963  -11.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5963  -12.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819  -12.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819  -13.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1674  -13.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1674  -14.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819  -14.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5963  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3108  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0253  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7397  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4542  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1687  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8831  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5976  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3121  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0266  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0266  -14.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7410  -16.1271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.4555  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1700  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8844  -15.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5989  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5989  -16.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3134  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0279  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7423  -15.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4568  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4568  -16.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1713  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1713  -14.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8857  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4732  -16.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2982  -15.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6002  -16.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3147  -16.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0292  -16.5396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.6167  -17.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7436  -16.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4581  -16.5396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.8706  -17.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1726  -16.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8870  -16.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6015  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6877  -15.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0747  -14.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2462  -13.9476    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   36.0532  -14.1191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   34.4392  -13.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4177  -13.1406    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   36.4947  -15.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8303  -14.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9072  -15.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3552  -16.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7277  -15.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1402  -16.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9472  -16.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4992  -17.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3062  -16.9203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2443  -17.8764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4373  -18.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8853  -17.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.0334  -15.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.2797  -15.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0456  -15.8251    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   32.4417  -15.8251    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
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 50 52  2  0  0  0  0
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 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 47 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
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 66 67  2  0  0  0  0
 58 67  1  0  0  0  0
 43 68  1  0  0  0  0
 40 69  1  0  0  0  0
M  CHG  4  51  -1  53  -1  68  -1  69  -1
M  END
Download

3D MOL for HMDB0303949 ((11Z,14Z)-icosa-11,14-dienoyl-CoA)

HMDB0303949
     RDKit          3D
(11Z,14Z)-icosa-11,14-dienoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
   19.7138   -0.7151   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4900   -1.1591   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7617    0.1160   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4036    0.9088   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4564    0.2381    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0964    0.0713    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6746    0.4923   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2022    0.2536   -1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6706    1.6146   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7699    2.3267   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301    2.2431   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987    1.0012    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8931   -0.0642   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5749    0.5562   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6213   -0.3683   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617   -1.5227   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900   -0.9561    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766   -0.0555    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971    0.4801    2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845    1.3806    2.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    1.8926    3.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    1.7661    1.1199 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    2.1540    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.0032   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -0.0749   -0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -1.2349   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -1.3118   -1.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -2.3242    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532   -3.2505   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -2.5935   -0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -2.1616    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264   -2.3717    2.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5543    0.7928    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085    0.0168   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8922    0.3646    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361    0.2738    2.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6958    0.7367    2.6747 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2623    1.7929    1.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7108    1.3300    4.2634 O   0  0  0  0  0  1  0  0  0  0  0  0
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   -9.7477   -0.6891    1.3743 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.1847    0.0643    0.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0281   -2.2674    0.9179 O   0  0  0  0  0  1  0  0  0  0  0  0
  -11.1827    0.1186    1.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8125    0.5134    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0888    1.2546    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0308    0.5176    1.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2965    0.8391    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9308   -0.2605    0.4152 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3785   -1.4523    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2482   -2.2499   -0.5211 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3892   -1.5324   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5752   -1.8610   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8487   -3.0949   -1.9171 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5316   -0.8800   -1.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3256    0.3076   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1580    0.6030   -0.1204 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1589   -0.3132   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1645    2.0376    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1221    2.0929   -0.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7645    1.7367   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8179    0.8804   -1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6361    1.6377   -2.9506 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.1806    1.5899   -3.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5313    0.9452   -4.1851 O   0  0  0  0  0  1  0  0  0  0  0  0
  -14.0502    3.2999   -2.8310 O   0  0  0  0  0  1  0  0  0  0  0  0
   20.0032    0.3334   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6044   -1.3581   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5780   -0.7722    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8260   -1.7264   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8384   -1.8059   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9774   -0.1495   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5162    0.7483   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3667    1.1709    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9823    1.9187   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8254   -0.7762    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4343    0.8186    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3631   -0.4642    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2158    1.0309   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1859   -0.3929   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7388   -0.1904   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2224    2.0842   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6636    3.3819   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8043    2.6647   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1760    3.0232    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8634    1.2440    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4774    0.5796    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7547   -0.9468    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4785   -0.2849   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8667    1.3167   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516    1.1358    0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    0.1432   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1429   -0.8345   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140   -2.0537   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813   -2.2374   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5314   -1.8408    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6154   -0.4359    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    0.7756    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -0.6348    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -0.3840    2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635    1.0273    2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    2.9184   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    2.7190    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    0.6746   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    1.4287   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    0.0318    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -1.9552    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -2.9324    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -3.5159   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -4.1860    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999   -2.4626   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -2.1068    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1522   -2.3244    2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    1.1065    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    0.2414    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    1.6909    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.0425   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -0.7992   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007    0.9978   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774    1.3559    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5192   -0.3551    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0897    1.2520    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9513   -0.3833   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8142    2.1192    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9497    1.0981    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3841   -1.7891    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5163   -3.7636   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3750   -3.3759   -2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0909    1.0480   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1797    2.9416    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4659    3.0103   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3742    2.7065   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 51 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 66 69  1  0
 64 49  1  0
 61 52  1  0
 61 55  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  2 73  1  0
  2 74  1  0
  3 75  1  0
  3 76  1  0
  4 77  1  0
  4 78  1  0
  5 79  1  0
  5 80  1  0
  6 81  1  0
  7 82  1  0
  8 83  1  0
  8 84  1  0
  9 85  1  0
 10 86  1  0
 11 87  1  0
 11 88  1  0
 12 89  1  0
 12 90  1  0
 13 91  1  0
 13 92  1  0
 14 93  1  0
 14 94  1  0
 15 95  1  0
 15 96  1  0
 16 97  1  0
 16 98  1  0
 17 99  1  0
 17100  1  0
 18101  1  0
 18102  1  0
 19103  1  0
 19104  1  0
 23105  1  0
 23106  1  0
 24107  1  0
 24108  1  0
 25109  1  0
 28110  1  0
 28111  1  0
 29112  1  0
 29113  1  0
 30114  1  0
 33115  1  0
 34116  1  0
 36117  1  0
 36118  1  0
 36119  1  0
 37120  1  0
 37121  1  0
 37122  1  0
 38123  1  0
 38124  1  0
 48125  1  0
 48126  1  0
 49127  1  0
 51128  1  0
 53129  1  0
 57130  1  0
 57131  1  0
 59132  1  0
 62133  1  0
 63134  1  0
 64135  1  0
M  CHG  4  42  -1  46  -1  68  -1  69  -1
M  END
Download

3D SDF for HMDB0303949 ((11Z,14Z)-icosa-11,14-dienoyl-CoA)


  Mrv1533005141521352D          

 69 71  0  0  0  0            999 V2000
   16.3108   -9.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3108  -10.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5963  -11.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5963  -12.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819  -12.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819  -13.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1674  -13.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1674  -14.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819  -14.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5963  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3108  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0253  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7397  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4542  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1687  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8831  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5976  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3121  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0266  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0266  -14.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7410  -16.1271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.4555  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1700  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8844  -15.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5989  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5989  -16.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3134  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0279  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7423  -15.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4568  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4568  -16.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1713  -15.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1713  -14.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8857  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4732  -16.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2982  -15.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6002  -16.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3147  -16.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0292  -16.5396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.6167  -17.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7436  -16.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4581  -16.5396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.8706  -17.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1726  -16.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8870  -16.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6015  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6877  -15.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0747  -14.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2462  -13.9476    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   36.0532  -14.1191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   34.4392  -13.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4177  -13.1406    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   36.4947  -15.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8303  -14.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9072  -15.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3552  -16.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7277  -15.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1402  -16.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9472  -16.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4992  -17.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3062  -16.9203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2443  -17.8764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4373  -18.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8853  -17.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.0334  -15.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.2797  -15.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0456  -15.8251    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   32.4417  -15.8251    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 50 53  1  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 47 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 59 65  1  0  0  0  0
 60 66  1  0  0  0  0
 66 67  2  0  0  0  0
 58 67  1  0  0  0  0
 43 68  1  0  0  0  0
 40 69  1  0  0  0  0
M  CHG  4  51  -1  53  -1  68  -1  69  -1
M  END
> <DATABASE_ID>
HMDB0303949

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCC=CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4

> <INCHI_KEY>
YCKYOUVXZZJCIU-UHFFFAOYSA-J

> <FORMULA>
C41H66N7O17P3S

> <MOLECULAR_WEIGHT>
1053.99

> <EXACT_MASS>
1053.347070181

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
106.35727654059612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-[(2-{[2-(icosa-11,14-dienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
1.6096042311879228

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9035532644795476

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207410939325603

> <JCHEM_PKA_STRONGEST_BASIC>
4.945899126735286

> <JCHEM_POLAR_SURFACE_AREA>
374.94999999999993

> <JCHEM_REFRACTIVITY>
252.79830000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-[(2-{[2-(icosa-11,14-dienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303949 ((11Z,14Z)-icosa-11,14-dienoyl-CoA)

HMDB0303949
     RDKit          3D
(11Z,14Z)-icosa-11,14-dienoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
   19.7138   -0.7151   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4900   -1.1591   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7617    0.1160   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4036    0.9088   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4564    0.2381    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0964    0.0713    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6746    0.4923   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2022    0.2536   -1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6706    1.6146   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7699    2.3267   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301    2.2431   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987    1.0012    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8931   -0.0642   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5749    0.5562   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6213   -0.3683   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617   -1.5227   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900   -0.9561    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766   -0.0555    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971    0.4801    2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845    1.3806    2.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    1.8926    3.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    1.7661    1.1199 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    2.1540    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.0032   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -0.0749   -0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -1.2349   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -1.3118   -1.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -2.3242    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532   -3.2505   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -2.5935   -0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -2.1616    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264   -2.3717    2.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -1.5246    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063   -1.4432    2.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   -0.1027    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    0.7928    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085    0.0168   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8922    0.3646    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361    0.2738    2.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6958    0.7367    2.6747 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2623    1.7929    1.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7108    1.3300    4.2634 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.6884   -0.6397    2.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7477   -0.6891    1.3743 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.1847    0.0643    0.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0281   -2.2674    0.9179 O   0  0  0  0  0  1  0  0  0  0  0  0
  -11.1827    0.1186    1.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8125    0.5134    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0888    1.2546    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0308    0.5176    1.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2965    0.8391    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9308   -0.2605    0.4152 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3785   -1.4523    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2482   -2.2499   -0.5211 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3892   -1.5324   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5752   -1.8610   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8487   -3.0949   -1.9171 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5316   -0.8800   -1.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3256    0.3076   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1580    0.6030   -0.1204 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1589   -0.3132   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1645    2.0376    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1221    2.0929   -0.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7645    1.7367   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8179    0.8804   -1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6361    1.6377   -2.9506 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.1806    1.5899   -3.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5313    0.9452   -4.1851 O   0  0  0  0  0  1  0  0  0  0  0  0
  -14.0502    3.2999   -2.8310 O   0  0  0  0  0  1  0  0  0  0  0  0
   20.0032    0.3334   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6044   -1.3581   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5780   -0.7722    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8260   -1.7264   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8384   -1.8059   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9774   -0.1495   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5162    0.7483   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3667    1.1709    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9823    1.9187   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8254   -0.7762    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4343    0.8186    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3631   -0.4642    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2158    1.0309   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1859   -0.3929   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7388   -0.1904   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2224    2.0842   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6636    3.3819   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8043    2.6647   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1760    3.0232    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8634    1.2440    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4774    0.5796    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7547   -0.9468    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4785   -0.2849   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8667    1.3167   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516    1.1358    0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    0.1432   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1429   -0.8345   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140   -2.0537   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813   -2.2374   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5314   -1.8408    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6154   -0.4359    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    0.7756    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -0.6348    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -0.3840    2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635    1.0273    2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    2.9184   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    2.7190    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    0.6746   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    1.4287   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    0.0318    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -1.9552    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -2.9324    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -3.5159   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -4.1860    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999   -2.4626   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -2.1068    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1522   -2.3244    2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    1.1065    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    0.2414    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    1.6909    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.0425   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -0.7992   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007    0.9978   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774    1.3559    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5192   -0.3551    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0897    1.2520    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9513   -0.3833   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8142    2.1192    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9497    1.0981    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3841   -1.7891    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5163   -3.7636   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3750   -3.3759   -2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0909    1.0480   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1797    2.9416    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4659    3.0103   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3742    2.7065   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
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 40 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 51 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 66 69  1  0
 64 49  1  0
 61 52  1  0
 61 55  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  2 73  1  0
  2 74  1  0
  3 75  1  0
  3 76  1  0
  4 77  1  0
  4 78  1  0
  5 79  1  0
  5 80  1  0
  6 81  1  0
  7 82  1  0
  8 83  1  0
  8 84  1  0
  9 85  1  0
 10 86  1  0
 11 87  1  0
 11 88  1  0
 12 89  1  0
 12 90  1  0
 13 91  1  0
 13 92  1  0
 14 93  1  0
 14 94  1  0
 15 95  1  0
 15 96  1  0
 16 97  1  0
 16 98  1  0
 17 99  1  0
 17100  1  0
 18101  1  0
 18102  1  0
 19103  1  0
 19104  1  0
 23105  1  0
 23106  1  0
 24107  1  0
 24108  1  0
 25109  1  0
 28110  1  0
 28111  1  0
 29112  1  0
 29113  1  0
 30114  1  0
 33115  1  0
 34116  1  0
 36117  1  0
 36118  1  0
 36119  1  0
 37120  1  0
 37121  1  0
 37122  1  0
 38123  1  0
 38124  1  0
 48125  1  0
 48126  1  0
 49127  1  0
 51128  1  0
 53129  1  0
 57130  1  0
 57131  1  0
 59132  1  0
 62133  1  0
 63134  1  0
 64135  1  0
M  CHG  4  42  -1  46  -1  68  -1  69  -1
M  END
Download

PDB for HMDB0303949 ((11Z,14Z)-icosa-11,14-dienoyl-CoA)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      30.447 -18.554   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.447 -20.094   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.113 -20.864   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.113 -22.404   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.779 -23.174   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.779 -24.714   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.446 -25.484   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.446 -27.024   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.779 -27.794   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.779 -29.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.113 -30.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.447 -29.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.780 -30.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.114 -29.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.448 -30.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.782 -29.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.115 -30.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.449 -29.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.783 -30.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.116 -29.334   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      41.116 -27.794   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0      42.450 -30.104   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0      43.784 -29.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.117 -30.104   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      46.451 -29.334   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      47.785 -30.104   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      47.785 -31.644   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      49.118 -29.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.452 -30.104   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      51.786 -29.334   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      53.119 -30.104   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      53.119 -31.644   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      54.453 -29.334   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      54.453 -27.794   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      55.787 -30.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      55.017 -31.438   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      56.557 -28.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      57.120 -30.874   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      58.454 -30.104   0.000  0.00  0.00           O+0
HETATM   40  P   UNK     0      59.788 -30.874   0.000  0.00  0.00           P+0
HETATM   41  O   UNK     0      59.018 -32.208   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      61.121 -31.644   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      62.455 -30.874   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      63.225 -32.208   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      63.789 -30.104   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      65.122 -30.874   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      66.456 -30.104   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      66.617 -28.572   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      65.473 -27.542   0.000  0.00  0.00           O+0
HETATM   50  P   UNK     0      65.793 -26.035   0.000  0.00  0.00           P+0
HETATM   51  O   UNK     0      67.299 -26.356   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      64.287 -25.715   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      66.113 -24.529   0.000  0.00  0.00           O-1
HETATM   54  C   UNK     0      68.123 -28.252   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      68.750 -26.845   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      68.893 -29.586   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      67.863 -30.730   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0      70.425 -29.747   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      71.195 -31.080   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      72.701 -30.760   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      73.732 -31.905   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      75.238 -31.585   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      73.256 -33.369   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      71.750 -33.690   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      70.719 -32.545   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      72.862 -29.229   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      71.455 -28.602   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      61.685 -29.540   0.000  0.00  0.00           O-1
HETATM   69  O   UNK     0      60.558 -29.540   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   69                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45   68                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   57                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50                                                            
CONECT   54   48   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56   47                                                       
CONECT   58   56   59   67                                                  
CONECT   59   58   60   65                                                  
CONECT   60   59   61   66                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   59                                                       
CONECT   66   60   67                                                       
CONECT   67   66   58                                                       
CONECT   68   43                                                            
CONECT   69   40                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END
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3D PDB for HMDB0303949 ((11Z,14Z)-icosa-11,14-dienoyl-CoA)

COMPND    HMDB0303949
HETATM    1  C1  UNL     1      19.714  -0.715  -0.362  1.00  0.00           C  
HETATM    2  C2  UNL     1      18.490  -1.159  -1.109  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.762   0.116  -1.560  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.404   0.909  -0.353  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.456   0.238   0.570  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.096   0.071   0.068  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.675   0.492  -1.093  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.202   0.254  -1.484  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.671   1.615  -1.746  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.770   2.327  -1.203  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.830   2.243  -0.127  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.599   1.001   0.617  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.893  -0.064  -0.218  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.575   0.556  -0.635  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.621  -0.368  -1.327  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.262  -1.523  -0.368  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.790  -0.956   0.932  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.577  -0.055   0.809  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.297   0.480   2.175  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.085   1.381   2.216  1.00  0.00           C  
HETATM   21  O1  UNL     1       4.017   1.893   3.433  1.00  0.00           O  
HETATM   22  S1  UNL     1       2.988   1.766   1.120  1.00  0.00           S  
HETATM   23  C21 UNL     1       1.885   2.154   0.014  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.292   1.003  -0.854  1.00  0.00           C  
HETATM   25  N1  UNL     1       0.877  -0.075  -0.008  1.00  0.00           N  
HETATM   26  C23 UNL     1       0.202  -1.235  -0.429  1.00  0.00           C  
HETATM   27  O2  UNL     1      -0.126  -1.312  -1.664  1.00  0.00           O  
HETATM   28  C24 UNL     1      -0.101  -2.324   0.514  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.153  -3.251  -0.021  1.00  0.00           C  
HETATM   30  N2  UNL     1      -2.467  -2.594  -0.095  1.00  0.00           N  
HETATM   31  C26 UNL     1      -3.080  -2.162   1.121  1.00  0.00           C  
HETATM   32  O3  UNL     1      -2.426  -2.372   2.197  1.00  0.00           O  
HETATM   33  C27 UNL     1      -4.377  -1.525   1.155  1.00  0.00           C  
HETATM   34  O4  UNL     1      -4.806  -1.443   2.510  1.00  0.00           O  
HETATM   35  C28 UNL     1      -4.449  -0.103   0.653  1.00  0.00           C  
HETATM   36  C29 UNL     1      -3.554   0.793   1.460  1.00  0.00           C  
HETATM   37  C30 UNL     1      -4.109   0.017  -0.800  1.00  0.00           C  
HETATM   38  C31 UNL     1      -5.892   0.365   0.890  1.00  0.00           C  
HETATM   39  O5  UNL     1      -6.136   0.274   2.250  1.00  0.00           O  
HETATM   40  P1  UNL     1      -7.696   0.737   2.675  1.00  0.00           P  
HETATM   41  O6  UNL     1      -8.262   1.793   1.781  1.00  0.00           O  
HETATM   42  O7  UNL     1      -7.711   1.330   4.263  1.00  0.00           O1-
HETATM   43  O8  UNL     1      -8.688  -0.640   2.658  1.00  0.00           O  
HETATM   44  P2  UNL     1      -9.748  -0.689   1.374  1.00  0.00           P  
HETATM   45  O9  UNL     1      -9.185   0.064   0.176  1.00  0.00           O  
HETATM   46  O10 UNL     1     -10.028  -2.267   0.918  1.00  0.00           O1-
HETATM   47  O11 UNL     1     -11.183   0.119   1.782  1.00  0.00           O  
HETATM   48  C32 UNL     1     -11.813   0.513   0.582  1.00  0.00           C  
HETATM   49  C33 UNL     1     -13.089   1.255   0.833  1.00  0.00           C  
HETATM   50  O12 UNL     1     -14.031   0.518   1.547  1.00  0.00           O  
HETATM   51  C34 UNL     1     -15.296   0.839   1.101  1.00  0.00           C  
HETATM   52  N3  UNL     1     -15.931  -0.260   0.415  1.00  0.00           N  
HETATM   53  C35 UNL     1     -15.378  -1.452   0.149  1.00  0.00           C  
HETATM   54  N4  UNL     1     -16.248  -2.250  -0.521  1.00  0.00           N  
HETATM   55  C36 UNL     1     -17.389  -1.532  -0.684  1.00  0.00           C  
HETATM   56  C37 UNL     1     -18.575  -1.861  -1.293  1.00  0.00           C  
HETATM   57  N5  UNL     1     -18.849  -3.095  -1.917  1.00  0.00           N  
HETATM   58  N6  UNL     1     -19.532  -0.880  -1.278  1.00  0.00           N  
HETATM   59  C38 UNL     1     -19.326   0.308  -0.710  1.00  0.00           C  
HETATM   60  N7  UNL     1     -18.158   0.603  -0.120  1.00  0.00           N  
HETATM   61  C39 UNL     1     -17.159  -0.313  -0.094  1.00  0.00           C  
HETATM   62  C40 UNL     1     -15.164   2.038   0.148  1.00  0.00           C  
HETATM   63  O13 UNL     1     -16.122   2.093  -0.814  1.00  0.00           O  
HETATM   64  C41 UNL     1     -13.765   1.737  -0.398  1.00  0.00           C  
HETATM   65  O14 UNL     1     -13.818   0.880  -1.458  1.00  0.00           O  
HETATM   66  P3  UNL     1     -13.636   1.638  -2.951  1.00  0.00           P  
HETATM   67  O15 UNL     1     -12.181   1.590  -3.333  1.00  0.00           O  
HETATM   68  O16 UNL     1     -14.531   0.945  -4.185  1.00  0.00           O1-
HETATM   69  O17 UNL     1     -14.050   3.300  -2.831  1.00  0.00           O1-
HETATM   70  H1  UNL     1      20.003   0.333  -0.622  1.00  0.00           H  
HETATM   71  H2  UNL     1      20.604  -1.358  -0.618  1.00  0.00           H  
HETATM   72  H3  UNL     1      19.578  -0.772   0.723  1.00  0.00           H  
HETATM   73  H4  UNL     1      18.826  -1.726  -2.012  1.00  0.00           H  
HETATM   74  H5  UNL     1      17.838  -1.806  -0.506  1.00  0.00           H  
HETATM   75  H6  UNL     1      16.977  -0.150  -2.266  1.00  0.00           H  
HETATM   76  H7  UNL     1      18.516   0.748  -2.130  1.00  0.00           H  
HETATM   77  H8  UNL     1      18.367   1.171   0.175  1.00  0.00           H  
HETATM   78  H9  UNL     1      16.982   1.919  -0.673  1.00  0.00           H  
HETATM   79  H10 UNL     1      16.825  -0.776   0.914  1.00  0.00           H  
HETATM   80  H11 UNL     1      16.434   0.819   1.548  1.00  0.00           H  
HETATM   81  H12 UNL     1      14.363  -0.464   0.718  1.00  0.00           H  
HETATM   82  H13 UNL     1      15.216   1.031  -1.835  1.00  0.00           H  
HETATM   83  H14 UNL     1      13.186  -0.393  -2.355  1.00  0.00           H  
HETATM   84  H15 UNL     1      12.739  -0.190  -0.625  1.00  0.00           H  
HETATM   85  H16 UNL     1      13.222   2.084  -2.644  1.00  0.00           H  
HETATM   86  H17 UNL     1      11.664   3.382  -1.737  1.00  0.00           H  
HETATM   87  H18 UNL     1       9.804   2.665  -0.429  1.00  0.00           H  
HETATM   88  H19 UNL     1      11.176   3.023   0.669  1.00  0.00           H  
HETATM   89  H20 UNL     1       9.863   1.244   1.465  1.00  0.00           H  
HETATM   90  H21 UNL     1      11.477   0.580   1.121  1.00  0.00           H  
HETATM   91  H22 UNL     1       9.755  -0.947   0.414  1.00  0.00           H  
HETATM   92  H23 UNL     1      10.479  -0.285  -1.113  1.00  0.00           H  
HETATM   93  H24 UNL     1       8.867   1.317  -1.430  1.00  0.00           H  
HETATM   94  H25 UNL     1       8.152   1.136   0.188  1.00  0.00           H  
HETATM   95  H26 UNL     1       6.696   0.143  -1.588  1.00  0.00           H  
HETATM   96  H27 UNL     1       8.143  -0.834  -2.183  1.00  0.00           H  
HETATM   97  H28 UNL     1       6.414  -2.054  -0.846  1.00  0.00           H  
HETATM   98  H29 UNL     1       8.081  -2.237  -0.260  1.00  0.00           H  
HETATM   99  H30 UNL     1       6.531  -1.841   1.585  1.00  0.00           H  
HETATM  100  H31 UNL     1       7.615  -0.436   1.478  1.00  0.00           H  
HETATM  101  H32 UNL     1       5.807   0.776   0.123  1.00  0.00           H  
HETATM  102  H33 UNL     1       4.700  -0.635   0.459  1.00  0.00           H  
HETATM  103  H34 UNL     1       5.017  -0.384   2.843  1.00  0.00           H  
HETATM  104  H35 UNL     1       6.163   1.027   2.560  1.00  0.00           H  
HETATM  105  H36 UNL     1       2.230   2.918  -0.793  1.00  0.00           H  
HETATM  106  H37 UNL     1       0.920   2.719   0.351  1.00  0.00           H  
HETATM  107  H38 UNL     1       2.045   0.675  -1.612  1.00  0.00           H  
HETATM  108  H39 UNL     1       0.400   1.429  -1.382  1.00  0.00           H  
HETATM  109  H40 UNL     1       1.135   0.032   1.033  1.00  0.00           H  
HETATM  110  H41 UNL     1      -0.280  -1.955   1.541  1.00  0.00           H  
HETATM  111  H42 UNL     1       0.848  -2.932   0.578  1.00  0.00           H  
HETATM  112  H43 UNL     1      -0.856  -3.516  -1.047  1.00  0.00           H  
HETATM  113  H44 UNL     1      -1.197  -4.186   0.561  1.00  0.00           H  
HETATM  114  H45 UNL     1      -2.900  -2.463  -1.024  1.00  0.00           H  
HETATM  115  H46 UNL     1      -5.134  -2.107   0.567  1.00  0.00           H  
HETATM  116  H47 UNL     1      -5.152  -2.324   2.747  1.00  0.00           H  
HETATM  117  H48 UNL     1      -4.140   1.106   2.353  1.00  0.00           H  
HETATM  118  H49 UNL     1      -2.626   0.241   1.717  1.00  0.00           H  
HETATM  119  H50 UNL     1      -3.317   1.691   0.831  1.00  0.00           H  
HETATM  120  H51 UNL     1      -3.008   0.042  -0.908  1.00  0.00           H  
HETATM  121  H52 UNL     1      -4.574  -0.799  -1.370  1.00  0.00           H  
HETATM  122  H53 UNL     1      -4.501   0.998  -1.159  1.00  0.00           H  
HETATM  123  H54 UNL     1      -6.077   1.356   0.469  1.00  0.00           H  
HETATM  124  H55 UNL     1      -6.519  -0.355   0.342  1.00  0.00           H  
HETATM  125  H56 UNL     1     -11.090   1.252   0.135  1.00  0.00           H  
HETATM  126  H57 UNL     1     -11.951  -0.383  -0.024  1.00  0.00           H  
HETATM  127  H58 UNL     1     -12.814   2.119   1.502  1.00  0.00           H  
HETATM  128  H59 UNL     1     -15.950   1.098   1.976  1.00  0.00           H  
HETATM  129  H60 UNL     1     -14.384  -1.789   0.408  1.00  0.00           H  
HETATM  130  H61 UNL     1     -19.516  -3.764  -1.522  1.00  0.00           H  
HETATM  131  H62 UNL     1     -18.375  -3.376  -2.831  1.00  0.00           H  
HETATM  132  H63 UNL     1     -20.091   1.048  -0.720  1.00  0.00           H  
HETATM  133  H64 UNL     1     -15.180   2.942   0.773  1.00  0.00           H  
HETATM  134  H65 UNL     1     -16.466   3.010  -0.939  1.00  0.00           H  
HETATM  135  H66 UNL     1     -13.374   2.706  -0.722  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4   75   76
CONECT    4    5   77   78
CONECT    5    6   79   80
CONECT    6    7    7   81
CONECT    7    8   82
CONECT    8    9   83   84
CONECT    9   10   10   85
CONECT   10   11   86
CONECT   11   12   87   88
CONECT   12   13   89   90
CONECT   13   14   91   92
CONECT   14   15   93   94
CONECT   15   16   95   96
CONECT   16   17   97   98
CONECT   17   18   99  100
CONECT   18   19  101  102
CONECT   19   20  103  104
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  105  106
CONECT   24   25  107  108
CONECT   25   26  109
CONECT   26   27   27   28
CONECT   28   29  110  111
CONECT   29   30  112  113
CONECT   30   31  114
CONECT   31   32   32   33
CONECT   33   34   35  115
CONECT   34  116
CONECT   35   36   37   38
CONECT   36  117  118  119
CONECT   37  120  121  122
CONECT   38   39  123  124
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   47   48
CONECT   48   49  125  126
CONECT   49   50   64  127
CONECT   50   51
CONECT   51   52   62  128
CONECT   52   53   61
CONECT   53   54   54  129
CONECT   54   55
CONECT   55   56   56   61
CONECT   56   57   58
CONECT   57  130  131
CONECT   58   59   59
CONECT   59   60  132
CONECT   60   61   61
CONECT   62   63   64  133
CONECT   63  134
CONECT   64   65  135
CONECT   65   66
CONECT   66   67   67   68   69
END
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SMILES for HMDB0303949 ((11Z,14Z)-icosa-11,14-dienoyl-CoA)

CCCCCC=CCC=CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0303949 ((11Z,14Z)-icosa-11,14-dienoyl-CoA)

InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(icosa-11,14-dienoylsulfanyl)ethyl]carboximidato}ethyl)-3,3-dimethylbutanecarboximidic acidGenerator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(icosa-11,14-dienoylsulphanyl)ethyl]carboximidato}ethyl)-3,3-dimethylbutanecarboximidateGenerator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(icosa-11,14-dienoylsulphanyl)ethyl]carboximidato}ethyl)-3,3-dimethylbutanecarboximidic acidGenerator
Chemical FormulaC41H66N7O17P3S
Average Molecular Weight1053.99
Monoisotopic Molecular Weight1053.347070181
IUPAC Name3-hydroxy-3-[(2-{[2-(icosa-11,14-dienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
Traditional Name3-hydroxy-3-[(2-{[2-(icosa-11,14-dienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate
CAS Registry NumberNot Available
SMILES
CCCCCC=CCC=CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4
InChI KeyYCKYOUVXZZJCIU-UHFFFAOYSA-J
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • N-substituted imidazole
  • Alkyl phosphate
  • Organic phosphoric acid derivative
  • N-acyl-amine
  • Monosaccharide
  • Pyrimidine
  • Fatty amide
  • Phosphoric acid ester
  • Imidolactam
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Thiocarboxylic acid ester
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Oxacycle
  • Alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Carbonyl group
  • Primary amine
  • Organic oxide
  • Amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.21ALOGPS
logP1.61ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area374.95 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity252.8 m³·mol⁻¹ChemAxon
Polarizability106.36 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+298.00932859911
AllCCS[M+H-H2O]+298.5332859911
AllCCS[M+Na]+297.33232859911
AllCCS[M+NH4]+297.48932859911
AllCCS[M-H]-313.80632859911
AllCCS[M+Na-2H]-319.58832859911
AllCCS[M+HCOO]-325.87532859911
DeepCCS[M+H]+274.19330932474
DeepCCS[M-H]-272.4730932474
DeepCCS[M-2H]-306.50130932474
DeepCCS[M+Na]+280.4730932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202222.681 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.75 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5300.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid140.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid297.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid163.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid344.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1047.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid901.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)220.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2101.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid971.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2704.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid642.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid616.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate141.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA55.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030087
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75307995
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available