Hmdb loader

Showing metabocard for Alpha-Linolenoyl-CoA (HMDB0006290)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-22 21:51:25 UTC
Update Date2022-03-07 02:49:31 UTC
HMDB IDHMDB0006290
Secondary Accession Numbers
  • HMDB06290
Metabolite Identification
Common NameAlpha-Linolenoyl-CoA
DescriptionAlpha-Linolenoyl-CoA, also known as a-linolenoyl-CoA, 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. Alpha-Linolenoyl-CoA is a strong basic compound (based on its pKa).
Structure
Data?1582752379
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006290 (Alpha-Linolenoyl-CoA)


  Mrv1652309042000322D          

 68 70  0  0  1  0            999 V2000
   38.8467   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8467   -9.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7886   -8.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7305   -8.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7305   -9.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7886  -10.2703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.8123   -8.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1730   -9.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8123  -10.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.7886   -7.1472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3578  -12.2355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.1086  -12.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7226  -11.3969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.7332  -10.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7762  -11.3583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   37.3506  -13.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0642  -13.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7146  -10.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5401  -10.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9862  -12.8186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.9862  -11.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0900  -13.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5947  -13.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6159   -9.9800    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.6159   -9.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6638  -10.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2244  -10.9742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7396  -10.0080    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.7396   -9.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7874  -10.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3481  -11.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9206  -10.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6325  -10.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3495  -10.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0614  -10.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7784  -10.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4903  -10.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2073  -10.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9192  -10.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6362  -10.0614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.3532  -10.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0702  -10.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8746  -11.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8674  -11.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9142  -11.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2102   -9.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0776   -9.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0564  -11.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2036  -10.4343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3614  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7902  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5046  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2190  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9334  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6419  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3504  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0648  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7793  -10.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4937  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2081  -10.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9225  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6374  -10.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3519  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0663  -10.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7807  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4892  -10.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4892   -9.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  2  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  2  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  2  0  0  0  0
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 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 63 62  1  0  0  0  0
 64 63  1  0  0  0  0
 65 64  1  0  0  0  0
 66 65  1  0  0  0  0
 67 66  1  0  0  0  0
 68 67  2  0  0  0  0
 49 67  1  0  0  0  0
M  END
Download

3D MOL for HMDB0006290 (Alpha-Linolenoyl-CoA)

HMDB0006290
     RDKit          3D
Alpha-Linolenoyl-CoA
131133  0  0  0  0  0  0  0  0999 V2000
   19.4785   -0.2997    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    0.1352   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4049    1.2520   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8597    2.4178   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9484    2.9025   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5306    2.1086    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2962    1.7667    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1154    2.1116    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.7926   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3066    0.4239    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3720    1.2327    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0913    1.5219    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1641    2.3539    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8813    2.6402    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    1.3382    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428    1.6566   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    0.3381   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -0.5116   -1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    0.0299   -2.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249   -2.2120   -2.1287 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717   -3.2950   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -3.0070    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290   -2.9850   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -2.6766    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -2.4299    2.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -2.6444    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -2.1336    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -2.0947    1.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -1.3691    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868   -0.6881   -0.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -1.3714    0.4083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0559   -2.0731    1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -2.0292   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -3.4447   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -1.3031   -2.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -2.0163   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229   -0.7169   -1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4929   -0.6882   -1.1543 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1370   -1.3130    0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9841    0.9419   -1.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0743   -1.4419   -2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4969   -2.3178   -2.1983 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.1945   -2.6698   -3.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9581   -3.7499   -1.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4515   -1.4790   -1.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3456   -0.5929   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1024    0.0926   -0.6020 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.0382    1.0275   -1.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5601    1.4672    0.1424 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.6200    2.4141   -0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7953    2.3232   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4853    3.4708   -0.4916 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7230    4.3472    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8713    5.6501    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0696    6.3493    0.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8657    6.2298    1.3477 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7412    5.5840    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6132    4.3078    1.2075 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5760    3.6758    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0144    0.1385    0.7261 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.2557   -0.2351    0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9054   -0.7764    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3260   -1.9797   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8713   -3.3153    0.6820 P   0  0  0  0  0  5  0  0  0  0  0  0
  -14.0157   -4.2347    1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7566   -4.2033   -0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0453   -2.8201    2.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3589   -1.3667    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6986    0.3223    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3327   -0.1865   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0700   -0.7713   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2944    0.0326    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1093    1.0762   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1628    3.1371   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3300    3.9494    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0322    3.2775   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3127    1.7842    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1065    1.1595    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4437    2.6957    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2988    2.7265   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1796    0.1682   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0113   -0.5743   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7536    2.1158    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0300    0.5541    1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3839    2.0024   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6138    0.5510   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    3.3056    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9464    1.7837    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    3.2867    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    3.1416   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618    0.7051   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766    0.8222    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    2.1640   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    2.2605    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    0.6135   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -0.1466    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -4.3447   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130   -3.3856   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -2.1463    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6816   -3.9135    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -3.1856   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -3.6692    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -1.9477   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -2.8822    2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -1.1024    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -2.6503    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -0.3424    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922   -3.0138    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238   -4.1150   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -3.5245   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -3.8149   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224   -1.6274   -2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -1.5829   -2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -0.2092   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8081   -2.6390   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5570   -2.4975   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4312    1.4830   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1279   -4.0354   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8031    0.1561   -2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9853   -1.2166   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3530    0.7039   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7090    1.8712    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1603    1.4399   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0334    7.1701   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8984    5.9714    2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0536    0.2629    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8763   -0.5503    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2986   -1.0080    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0165   -5.1526   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5404   -3.0978    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60127  1  1
 61128  1  0
 62129  1  0
 66130  1  0
 67131  1  0
M  END
Download

3D SDF for HMDB0006290 (Alpha-Linolenoyl-CoA)


  Mrv1652309042000322D          

 68 70  0  0  1  0            999 V2000
   38.8467   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8467   -9.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7886   -8.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7305   -8.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7305   -9.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7886  -10.2703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.8123   -8.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1730   -9.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8123  -10.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.7886   -7.1472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3578  -12.2355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.1086  -12.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7226  -11.3969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.7332  -10.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7762  -11.3583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   37.3506  -13.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0642  -13.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7146  -10.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5401  -10.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9862  -12.8186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.9862  -11.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0900  -13.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5947  -13.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6159   -9.9800    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.6159   -9.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6638  -10.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2244  -10.9742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7396  -10.0080    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.7396   -9.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7874  -10.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3481  -11.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9206  -10.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6325  -10.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3495  -10.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0614  -10.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7784  -10.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4903  -10.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2073  -10.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9192  -10.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6362  -10.0614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.3532  -10.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0702  -10.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8746  -11.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8674  -11.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9142  -11.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2102   -9.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0776   -9.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0564  -11.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2036  -10.4343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3614  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7902  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5046  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2190  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9334  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6419  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3504  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0648  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7793  -10.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4937  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2081  -10.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9225  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6374  -10.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3519  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0663  -10.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7807  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4892  -10.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4892   -9.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
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 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
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 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
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 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
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 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
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 53 52  2  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  2  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  2  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 63 62  1  0  0  0  0
 64 63  1  0  0  0  0
 65 64  1  0  0  0  0
 66 65  1  0  0  0  0
 67 66  1  0  0  0  0
 68 67  2  0  0  0  0
 49 67  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006290

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H](O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-/t28-,32+,33?,34+,38-/m1/s1

> <INCHI_KEY>
OMKFKBGZHNJNEX-QJTDXEISSA-N

> <FORMULA>
C39H64N7O17P3S

> <MOLECULAR_WEIGHT>
1027.948

> <EXACT_MASS>
1027.329223883

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
97.82238586406274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
0.40168173885203867

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761868

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781339821

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
249.19970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006290 (Alpha-Linolenoyl-CoA)

HMDB0006290
     RDKit          3D
Alpha-Linolenoyl-CoA
131133  0  0  0  0  0  0  0  0999 V2000
   19.4785   -0.2997    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    0.1352   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4049    1.2520   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8597    2.4178   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9484    2.9025   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5306    2.1086    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2962    1.7667    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1154    2.1116    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.7926   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3066    0.4239    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3720    1.2327    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0913    1.5219    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1641    2.3539    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8813    2.6402    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    1.3382    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428    1.6566   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    0.3381   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -0.5116   -1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    0.0299   -2.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249   -2.2120   -2.1287 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717   -3.2950   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -3.0070    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290   -2.9850   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -2.6766    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -2.4299    2.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -2.6444    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -2.1336    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -2.0947    1.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -1.3691    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868   -0.6881   -0.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -1.3714    0.4083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0559   -2.0731    1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -2.0292   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -3.4447   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -1.3031   -2.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -2.0163   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229   -0.7169   -1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4929   -0.6882   -1.1543 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1370   -1.3130    0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9841    0.9419   -1.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0743   -1.4419   -2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4969   -2.3178   -2.1983 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.1945   -2.6698   -3.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1024    0.0926   -0.6020 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.0382    1.0275   -1.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5601    1.4672    0.1424 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.6200    2.4141   -0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7953    2.3232   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4853    3.4708   -0.4916 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7230    4.3472    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.7412    5.5840    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6132    4.3078    1.2075 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5760    3.6758    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0144    0.1385    0.7261 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.2557   -0.2351    0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9054   -0.7764    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3260   -1.9797   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8713   -3.3153    0.6820 P   0  0  0  0  0  5  0  0  0  0  0  0
  -14.0157   -4.2347    1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7566   -4.2033   -0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0453   -2.8201    2.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3589   -1.3667    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6986    0.3223    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3327   -0.1865   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0700   -0.7713   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2944    0.0326    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1093    1.0762   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1628    3.1371   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3300    3.9494    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0322    3.2775   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3127    1.7842    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1065    1.1595    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4437    2.6957    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2988    2.7265   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1796    0.1682   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0113   -0.5743   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7536    2.1158    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0300    0.5541    1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3839    2.0024   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6138    0.5510   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    3.3056    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9464    1.7837    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    3.2867    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    3.1416   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618    0.7051   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766    0.8222    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    2.1640   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    2.2605    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    0.6135   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -0.1466    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -4.3447   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0006290 (Alpha-Linolenoyl-CoA)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      72.514 -16.126   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      72.514 -18.156   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      74.272 -15.111   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      76.030 -16.126   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      76.030 -18.156   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      74.272 -19.171   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      70.583 -15.498   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      69.390 -17.141   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      70.583 -18.783   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      74.272 -13.341   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      69.735 -22.840   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      67.403 -22.840   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      66.682 -21.274   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      68.569 -20.086   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      70.516 -21.202   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      69.721 -24.555   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      67.320 -24.555   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      66.667 -19.439   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      64.475 -19.439   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      65.308 -23.928   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      65.308 -22.281   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      63.635 -24.502   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      64.577 -25.784   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      62.750 -18.629   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      62.750 -16.983   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      60.972 -19.491   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      62.019 -20.485   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      59.247 -18.682   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      59.247 -17.035   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      57.470 -19.543   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      58.516 -20.537   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      42.785 -18.716   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      44.114 -19.494   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      45.452 -18.732   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      46.781 -19.510   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      48.120 -18.748   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      49.449 -19.527   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      50.787 -18.765   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      52.116 -19.543   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      53.454 -18.781   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      54.793 -19.543   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      56.131 -18.781   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      53.899 -20.594   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      55.752 -20.646   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      52.107 -21.083   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      54.526 -17.619   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      52.412 -17.619   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0      46.772 -21.050   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      41.447 -19.477   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0      17.475 -18.707   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.808 -19.477   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.142 -18.707   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.475 -18.707   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.809 -19.477   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.142 -18.707   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.465 -18.707   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.787 -19.477   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.121 -18.707   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.455 -18.707   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      30.788 -19.477   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      32.122 -18.707   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      33.455 -19.477   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      34.790 -18.707   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      36.124 -19.477   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      37.457 -18.707   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      38.791 -19.477   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      40.113 -18.707   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      40.113 -17.180   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    6    9                                                  
CONECT    3    1    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   15                                                  
CONECT   10    3                                                            
CONECT   11   12   15   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11    9                                                  
CONECT   16   11                                                            
CONECT   17   12   20                                                       
CONECT   18   13   19                                                       
CONECT   19   18   24                                                       
CONECT   20   21   17   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   25   19   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   29   26   30   31                                             
CONECT   29   28                                                            
CONECT   30   28   42                                                       
CONECT   31   28                                                            
CONECT   32   33   49                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   46   47                                             
CONECT   41   40   42   43   44                                             
CONECT   42   41   30                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   39                                                            
CONECT   46   40                                                            
CONECT   47   40                                                            
CONECT   48   35                                                            
CONECT   49   32   67                                                       
CONECT   50   51                                                            
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   49                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END
Download

3D PDB for HMDB0006290 (Alpha-Linolenoyl-CoA)

COMPND    HMDB0006290
HETATM    1  C1  UNL     1      19.479  -0.300   0.290  1.00  0.00           C  
HETATM    2  C2  UNL     1      18.202   0.135  -0.415  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.405   1.252  -1.328  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.860   2.418  -1.223  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.948   2.903  -0.214  1.00  0.00           C  
HETATM    6  C6  UNL     1      16.531   2.109   0.904  1.00  0.00           C  
HETATM    7  C7  UNL     1      15.296   1.767   1.139  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.115   2.112   0.329  1.00  0.00           C  
HETATM    9  C9  UNL     1      13.525   0.793  -0.103  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.307   0.424   0.209  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.372   1.233   1.004  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.091   1.522   0.196  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.164   2.354   1.034  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.881   2.640   0.328  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.186   1.338   0.027  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.843   1.657  -0.614  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.134   0.338  -0.885  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.810  -0.512  -1.865  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.685   0.030  -2.584  1.00  0.00           O  
HETATM   20  S1  UNL     1       5.525  -2.212  -2.129  1.00  0.00           S  
HETATM   21  C19 UNL     1       5.572  -3.295  -0.736  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.610  -3.007   0.370  1.00  0.00           C  
HETATM   23  N1  UNL     1       3.229  -2.985  -0.013  1.00  0.00           N  
HETATM   24  C21 UNL     1       2.278  -2.677   0.991  1.00  0.00           C  
HETATM   25  O2  UNL     1       2.639  -2.430   2.164  1.00  0.00           O  
HETATM   26  C22 UNL     1       0.841  -2.644   0.653  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.079  -2.134   1.852  1.00  0.00           C  
HETATM   28  N2  UNL     1      -1.360  -2.095   1.618  1.00  0.00           N  
HETATM   29  C24 UNL     1      -1.967  -1.369   0.593  1.00  0.00           C  
HETATM   30  O3  UNL     1      -1.287  -0.688  -0.210  1.00  0.00           O  
HETATM   31  C25 UNL     1      -3.424  -1.371   0.408  1.00  0.00           C  
HETATM   32  O4  UNL     1      -4.056  -2.073   1.451  1.00  0.00           O  
HETATM   33  C26 UNL     1      -3.821  -2.029  -0.908  1.00  0.00           C  
HETATM   34  C27 UNL     1      -3.343  -3.445  -0.911  1.00  0.00           C  
HETATM   35  C28 UNL     1      -3.251  -1.303  -2.097  1.00  0.00           C  
HETATM   36  C29 UNL     1      -5.331  -2.016  -1.044  1.00  0.00           C  
HETATM   37  O5  UNL     1      -5.823  -0.717  -1.035  1.00  0.00           O  
HETATM   38  P1  UNL     1      -7.493  -0.688  -1.154  1.00  0.00           P  
HETATM   39  O6  UNL     1      -8.137  -1.313   0.065  1.00  0.00           O  
HETATM   40  O7  UNL     1      -7.984   0.942  -1.210  1.00  0.00           O  
HETATM   41  O8  UNL     1      -8.074  -1.442  -2.553  1.00  0.00           O  
HETATM   42  P2  UNL     1      -9.497  -2.318  -2.198  1.00  0.00           P  
HETATM   43  O9  UNL     1     -10.194  -2.670  -3.471  1.00  0.00           O  
HETATM   44  O10 UNL     1      -8.958  -3.750  -1.445  1.00  0.00           O  
HETATM   45  O11 UNL     1     -10.452  -1.479  -1.103  1.00  0.00           O  
HETATM   46  C30 UNL     1     -11.346  -0.593  -1.700  1.00  0.00           C  
HETATM   47  C31 UNL     1     -12.102   0.093  -0.602  1.00  0.00           C  
HETATM   48  O12 UNL     1     -13.038   1.027  -1.092  1.00  0.00           O  
HETATM   49  C32 UNL     1     -13.560   1.467   0.142  1.00  0.00           C  
HETATM   50  N3  UNL     1     -14.620   2.414  -0.007  1.00  0.00           N  
HETATM   51  C33 UNL     1     -15.795   2.323  -0.606  1.00  0.00           C  
HETATM   52  N4  UNL     1     -16.485   3.471  -0.492  1.00  0.00           N  
HETATM   53  C34 UNL     1     -15.723   4.347   0.214  1.00  0.00           C  
HETATM   54  C35 UNL     1     -15.871   5.650   0.644  1.00  0.00           C  
HETATM   55  N5  UNL     1     -17.070   6.349   0.339  1.00  0.00           N  
HETATM   56  N6  UNL     1     -14.866   6.230   1.348  1.00  0.00           N  
HETATM   57  C36 UNL     1     -13.741   5.584   1.638  1.00  0.00           C  
HETATM   58  N7  UNL     1     -13.613   4.308   1.207  1.00  0.00           N  
HETATM   59  C37 UNL     1     -14.576   3.676   0.503  1.00  0.00           C  
HETATM   60  C38 UNL     1     -14.014   0.138   0.726  1.00  0.00           C  
HETATM   61  O13 UNL     1     -15.256  -0.235   0.278  1.00  0.00           O  
HETATM   62  C39 UNL     1     -12.905  -0.776   0.287  1.00  0.00           C  
HETATM   63  O14 UNL     1     -13.326  -1.980  -0.215  1.00  0.00           O  
HETATM   64  P3  UNL     1     -12.871  -3.315   0.682  1.00  0.00           P  
HETATM   65  O15 UNL     1     -14.016  -4.235   1.022  1.00  0.00           O  
HETATM   66  O16 UNL     1     -11.757  -4.203  -0.227  1.00  0.00           O  
HETATM   67  O17 UNL     1     -12.045  -2.820   2.086  1.00  0.00           O  
HETATM   68  H1  UNL     1      19.359  -1.367   0.560  1.00  0.00           H  
HETATM   69  H2  UNL     1      19.699   0.322   1.176  1.00  0.00           H  
HETATM   70  H3  UNL     1      20.333  -0.187  -0.408  1.00  0.00           H  
HETATM   71  H4  UNL     1      18.070  -0.771  -1.165  1.00  0.00           H  
HETATM   72  H5  UNL     1      17.294   0.033   0.151  1.00  0.00           H  
HETATM   73  H6  UNL     1      19.109   1.076  -2.215  1.00  0.00           H  
HETATM   74  H7  UNL     1      18.163   3.137  -2.057  1.00  0.00           H  
HETATM   75  H8  UNL     1      17.330   3.949   0.180  1.00  0.00           H  
HETATM   76  H9  UNL     1      16.032   3.277  -0.766  1.00  0.00           H  
HETATM   77  H10 UNL     1      17.313   1.784   1.625  1.00  0.00           H  
HETATM   78  H11 UNL     1      15.107   1.159   2.034  1.00  0.00           H  
HETATM   79  H12 UNL     1      13.444   2.696   0.984  1.00  0.00           H  
HETATM   80  H13 UNL     1      14.299   2.727  -0.548  1.00  0.00           H  
HETATM   81  H14 UNL     1      14.180   0.168  -0.694  1.00  0.00           H  
HETATM   82  H15 UNL     1      12.011  -0.574  -0.177  1.00  0.00           H  
HETATM   83  H16 UNL     1      11.754   2.116   1.502  1.00  0.00           H  
HETATM   84  H17 UNL     1      11.030   0.554   1.853  1.00  0.00           H  
HETATM   85  H18 UNL     1      10.384   2.002  -0.755  1.00  0.00           H  
HETATM   86  H19 UNL     1       9.614   0.551  -0.038  1.00  0.00           H  
HETATM   87  H20 UNL     1       9.692   3.306   1.334  1.00  0.00           H  
HETATM   88  H21 UNL     1       8.946   1.784   1.968  1.00  0.00           H  
HETATM   89  H22 UNL     1       7.259   3.287   0.971  1.00  0.00           H  
HETATM   90  H23 UNL     1       8.116   3.142  -0.639  1.00  0.00           H  
HETATM   91  H24 UNL     1       7.762   0.705  -0.658  1.00  0.00           H  
HETATM   92  H25 UNL     1       6.977   0.822   1.013  1.00  0.00           H  
HETATM   93  H26 UNL     1       6.047   2.164  -1.572  1.00  0.00           H  
HETATM   94  H27 UNL     1       5.196   2.260   0.039  1.00  0.00           H  
HETATM   95  H28 UNL     1       4.108   0.614  -1.275  1.00  0.00           H  
HETATM   96  H29 UNL     1       5.029  -0.147   0.084  1.00  0.00           H  
HETATM   97  H30 UNL     1       5.386  -4.345  -1.104  1.00  0.00           H  
HETATM   98  H31 UNL     1       6.613  -3.386  -0.289  1.00  0.00           H  
HETATM   99  H32 UNL     1       4.862  -2.146   1.011  1.00  0.00           H  
HETATM  100  H33 UNL     1       4.682  -3.913   1.107  1.00  0.00           H  
HETATM  101  H34 UNL     1       2.933  -3.186  -0.970  1.00  0.00           H  
HETATM  102  H35 UNL     1       0.450  -3.669   0.443  1.00  0.00           H  
HETATM  103  H36 UNL     1       0.645  -1.948  -0.195  1.00  0.00           H  
HETATM  104  H37 UNL     1       0.259  -2.882   2.664  1.00  0.00           H  
HETATM  105  H38 UNL     1       0.381  -1.102   2.135  1.00  0.00           H  
HETATM  106  H39 UNL     1      -2.000  -2.650   2.264  1.00  0.00           H  
HETATM  107  H40 UNL     1      -3.817  -0.342   0.421  1.00  0.00           H  
HETATM  108  H41 UNL     1      -3.792  -3.014   1.363  1.00  0.00           H  
HETATM  109  H42 UNL     1      -4.124  -4.115  -0.468  1.00  0.00           H  
HETATM  110  H43 UNL     1      -2.398  -3.524  -0.306  1.00  0.00           H  
HETATM  111  H44 UNL     1      -3.171  -3.815  -1.966  1.00  0.00           H  
HETATM  112  H45 UNL     1      -2.222  -1.627  -2.368  1.00  0.00           H  
HETATM  113  H46 UNL     1      -3.889  -1.583  -2.989  1.00  0.00           H  
HETATM  114  H47 UNL     1      -3.356  -0.209  -1.982  1.00  0.00           H  
HETATM  115  H48 UNL     1      -5.808  -2.639  -0.258  1.00  0.00           H  
HETATM  116  H49 UNL     1      -5.557  -2.497  -2.036  1.00  0.00           H  
HETATM  117  H50 UNL     1      -7.431   1.483  -0.571  1.00  0.00           H  
HETATM  118  H51 UNL     1      -8.128  -4.035  -1.907  1.00  0.00           H  
HETATM  119  H52 UNL     1     -10.803   0.156  -2.288  1.00  0.00           H  
HETATM  120  H53 UNL     1     -11.985  -1.217  -2.356  1.00  0.00           H  
HETATM  121  H54 UNL     1     -11.353   0.704  -0.040  1.00  0.00           H  
HETATM  122  H55 UNL     1     -12.709   1.871   0.696  1.00  0.00           H  
HETATM  123  H56 UNL     1     -16.160   1.440  -1.122  1.00  0.00           H  
HETATM  124  H57 UNL     1     -17.033   7.170  -0.298  1.00  0.00           H  
HETATM  125  H58 UNL     1     -18.000   6.083   0.726  1.00  0.00           H  
HETATM  126  H59 UNL     1     -12.898   5.971   2.190  1.00  0.00           H  
HETATM  127  H60 UNL     1     -14.054   0.263   1.831  1.00  0.00           H  
HETATM  128  H61 UNL     1     -15.876  -0.550   0.984  1.00  0.00           H  
HETATM  129  H62 UNL     1     -12.299  -1.008   1.200  1.00  0.00           H  
HETATM  130  H63 UNL     1     -12.016  -5.153  -0.326  1.00  0.00           H  
HETATM  131  H64 UNL     1     -12.540  -3.098   2.901  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4    4   73
CONECT    4    5   74
CONECT    5    6   75   76
CONECT    6    7    7   77
CONECT    7    8   78
CONECT    8    9   79   80
CONECT    9   10   10   81
CONECT   10   11   82
CONECT   11   12   83   84
CONECT   12   13   85   86
CONECT   13   14   87   88
CONECT   14   15   89   90
CONECT   15   16   91   92
CONECT   16   17   93   94
CONECT   17   18   95   96
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   97   98
CONECT   22   23   99  100
CONECT   23   24  101
CONECT   24   25   25   26
CONECT   26   27  102  103
CONECT   27   28  104  105
CONECT   28   29  106
CONECT   29   30   30   31
CONECT   31   32   33  107
CONECT   32  108
CONECT   33   34   35   36
CONECT   34  109  110  111
CONECT   35  112  113  114
CONECT   36   37  115  116
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  117
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  118
CONECT   45   46
CONECT   46   47  119  120
CONECT   47   48   62  121
CONECT   48   49
CONECT   49   50   60  122
CONECT   50   51   59
CONECT   51   52   52  123
CONECT   52   53
CONECT   53   54   54   59
CONECT   54   55   56
CONECT   55  124  125
CONECT   56   57   57
CONECT   57   58  126
CONECT   58   59   59
CONECT   60   61   62  127
CONECT   61  128
CONECT   62   63  129
CONECT   63   64
CONECT   64   65   65   66   67
CONECT   66  130
CONECT   67  131
END
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SMILES for HMDB0006290 (Alpha-Linolenoyl-CoA)

[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H](O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0006290 (Alpha-Linolenoyl-CoA)

InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-/t28-,32+,33?,34+,38-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
a-Linolenoyl-CoAGenerator
Α-linolenoyl-CoAGenerator
(9Z,12Z,15Z)-Octadecatrienoyl-CoAHMDB
(9Z,12Z,15Z)-Octadecatrienoyl-coenzyme AHMDB
alpha-Linolenoyl-coenzyme AHMDB
Chemical FormulaC39H64N7O17P3S
Average Molecular Weight1027.948
Monoisotopic Molecular Weight1027.329223883
IUPAC Name{[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@@H](O)C1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-/t28-,32+,33?,34+,38-/m1/s1
InChI KeyOMKFKBGZHNJNEX-QJTDXEISSA-N
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
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Pyrimidine
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
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
Water Solubility0.84 g/LALOGPS
logP2.84ALOGPS
logP0.4ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity249.2 m³·mol⁻¹ChemAxon
Polarizability97.82 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
DeepCCS[M+H]+279.58930932474
DeepCCS[M-H]-277.93430932474
DeepCCS[M-2H]-312.12630932474
DeepCCS[M+Na]+285.74630932474
AllCCS[M+H]+297.232859911
AllCCS[M+H-H2O]+297.832859911
AllCCS[M+NH4]+296.732859911
AllCCS[M+Na]+296.532859911
AllCCS[M-H]-306.032859911
AllCCS[M+Na-2H]-312.332859911
AllCCS[M+HCOO]-319.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.75 minutes32390414
Predicted by Siyang on May 30, 202216.4871 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.29 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid233.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3187.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid127.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid199.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid170.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid220.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid654.9 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 Acid682.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)773.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1273.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid750.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1112.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid478.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid375.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate322.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA87.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
  • Mitochondria
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 IDFDB023879
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC16162
BioCyc IDNot Available
BiGG ID2218410
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477815
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDLNLNCACOA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Bile acid-CoA:amino acid N-acyltransferase
General function:
Involved in thiolester hydrolase activity
Specific function:
Involved in bile acid metabolism. In liver hepatocytes catalyzes the second step in the conjugation of C24 bile acids (choloneates) to glycine and taurine before excretion into bile canaliculi. The major components of bile are cholic acid and chenodeoxycholic acid. In a first step the bile acids are converted to an acyl-CoA thioester, either in peroxisomes (primary bile acids deriving from the cholesterol pathway), or cytoplasmic at the endoplasmic reticulum (secondary bile acids). May catalyze the conjugation of primary or secondary bile acids, or both. The conjugation increases the detergent properties of bile acids in the intestine, which facilitates lipid and fat-soluble vitamin absorption. In turn, bile acids are deconjugated by bacteria in the intestine and are recycled back to the liver for reconjugation (secondary bile acids). May also act as an acyl-CoA thioesterase that regulates intracellular levels of free fatty acids. In vitro, catalyzes the hydrolysis of long- and very long-chain saturated acyl-CoAs to the free fatty acid and coenzyme A (CoASH), and conjugates glycine to these acyl-CoAs.
Gene Name:
BAAT
Uniprot ID:
Q14032
Molecular weight:
46298.865
Enzyme Details
2. Cytosolic acyl coenzyme A thioester hydrolase
General function:
Lipid transport and metabolism
Specific function:
Acyl-CoA thioesterases are a group of enzymes that catalyze the hydrolysis of acyl-CoAs to the free fatty acid and coenzyme A (CoASH), providing the potential to regulate intracellular levels of acyl-CoAs, free fatty acids and CoASH. May play an important physiological function in brain. May play a regulatory role by modulating the cellular levels of fatty acyl-CoA ligands for certain transcription factors as well as the substrates for fatty acid metabolizing enzymes, contributing to lipid homeostasis. Has broad specificity, active towards fatty acyl-CoAs with chain-lengths of C8-C18. Has a maximal activity toward palmitoyl-CoA.
Gene Name:
ACOT7
Uniprot ID:
O00154
Molecular weight:
40454.945
Reactions
Alpha-Linolenoyl-CoA + Water → Coenzyme A + alpha-Linolenic aciddetails
Enzyme Details
3. Acyl-coenzyme A thioesterase 2, mitochondrial
General function:
Involved in thiolester hydrolase activity
Specific function:
Acyl-CoA thioesterases are a group of enzymes that catalyze the hydrolysis of acyl-CoAs to the free fatty acid and coenzyme A (CoASH), providing the potential to regulate intracellular levels of acyl-CoAs, free fatty acids and CoASH. Displays high levels of activity on medium- and long chain acyl CoAs.
Gene Name:
ACOT2
Uniprot ID:
P49753
Molecular weight:
53218.02
Reactions
Alpha-Linolenoyl-CoA + Water → Coenzyme A + alpha-Linolenic aciddetails
Enzyme Details
4. Acyl-coenzyme A thioesterase 4
General function:
Involved in thiolester hydrolase activity
Specific function:
Acyl-CoA thioesterases are a group of enzymes that catalyze the hydrolysis of acyl-CoAs to the free fatty acid and coenzyme A (CoASH), providing the potential to regulate intracellular levels of acyl-CoAs, free fatty acids and CoASH (By similarity). Succinyl-CoA thioesterase that also hydrolyzes long chain saturated and unsaturated monocarboxylic acyl-CoAs.
Gene Name:
ACOT4
Uniprot ID:
Q8N9L9
Molecular weight:
46326.09
Reactions
Alpha-Linolenoyl-CoA + Water → Coenzyme A + alpha-Linolenic aciddetails
Enzyme Details
5. Acyl-coenzyme A thioesterase 8
General function:
Involved in acyl-CoA thioesterase activity
Specific function:
Acyl-CoA thioesterases are a group of enzymes that catalyze the hydrolysis of acyl-CoAs to the free fatty acid and coenzyme A (CoASH), providing the potential to regulate intracellular levels of acyl-CoAs, free fatty acids and CoASH. May mediate Nef-induced down-regulation of CD4. Major thioesterase in peroxisomes. Competes with BAAT (Bile acid CoA: amino acid N-acyltransferase) for bile acid-CoA substrate (such as chenodeoxycholoyl-CoA). Shows a preference for medium-length fatty acyl-CoAs (By similarity). May be involved in the metabolic regulation of peroxisome proliferation.
Gene Name:
ACOT8
Uniprot ID:
O14734
Molecular weight:
35914.02
Enzyme Details
6. Acyl-coenzyme A thioesterase 1
General function:
Involved in thiolester hydrolase activity
Specific function:
Acyl-CoA thioesterases are a group of enzymes that catalyze the hydrolysis of acyl-CoAs to the free fatty acid and coenzyme A (CoASH), providing the potential to regulate intracellular levels of acyl-CoAs, free fatty acids and CoASH. Active towards fatty acyl-CoA with chain-lengths of C12-C16 (By similarity).
Gene Name:
ACOT1
Uniprot ID:
Q86TX2
Molecular weight:
46276.96
Reactions
Alpha-Linolenoyl-CoA + Water → Coenzyme A + alpha-Linolenic aciddetails