Hmdb loader

Showing metabocard for DG(a-15:0/LTE4/0:0) (HMDB0297547)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (131)transporters (1) Show 132 proteinsXML
enzymes (131)transporters (1) Show 132 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2021-09-19 09:38:16 UTC
Update Date2022-11-30 20:10:23 UTC
HMDB IDHMDB0297547
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(a-15:0/LTE4/0:0)
DescriptionDG(a-15:0/LTE4/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(a-15:0/LTE4/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0297547 (DG(a-15:0/LTE4/0:0))


  Mrv1652309192111382D          

 51 50  0  0  1  0            999 V2000
   12.8632  -18.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0754  -18.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8936  -19.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4694  -17.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6816  -18.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0756  -17.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2878  -17.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6818  -17.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8939  -17.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879  -16.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5001  -17.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941  -16.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063  -16.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003  -16.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821  -15.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065  -15.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4692  -18.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2570  -18.3921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4388  -17.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2266  -17.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8630  -18.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6508  -18.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8326  -17.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2568  -19.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0750  -20.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0446  -19.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6506  -19.5817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4385  -19.3368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0445  -19.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4383  -20.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2261  -19.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8321  -20.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6199  -20.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8017  -19.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5895  -19.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7713  -18.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1653  -17.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3471  -17.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7411  -16.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9229  -15.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3169  -15.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6203  -18.5321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0143  -17.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081  -18.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5899  -17.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3777  -17.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5595  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9535  -15.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3473  -16.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 19 22  1  6  0  0  0
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 29 44  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END
Download

3D MOL for HMDB0297547 (DG(a-15:0/LTE4/0:0))

HMDB0297547
     RDKit          3D
DG(a-15:0/LTE4/0:0)
122121  0  0  0  0  0  0  0  0999 V2000
  -15.7424    3.6544    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4075    2.5725   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4415    1.3331    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1860    0.7816    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1715    0.2569    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5277    1.0959   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2211    1.3651   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3138    0.8031   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5932    1.8610    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2967    1.9916    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4310    1.0730    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0902    1.1791    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3312    0.1959   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    0.0994   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748   -1.0007   -1.4903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9045   -0.4172   -2.2322 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -0.4738   -1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -1.6980   -1.6231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3454   -2.9381   -1.5255 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -1.8947   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -2.7958    0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -1.2309   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212   -1.6247    0.0747 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7460   -2.5145   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -1.6958   -1.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -0.5702    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978    0.1012   -0.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316    0.9351   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550    1.2565   -1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4851    1.5027   -2.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7394    0.8098   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120    1.0623   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3305    0.2332    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5491    0.5003   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    1.9008   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777    2.2760    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4333    1.5304    1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8352    1.3459    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1186    0.5538    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5317    0.3791   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4847   -0.4882   -1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4903   -0.2375    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7604    0.4787    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356   -2.2296   -0.5726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4474   -1.8466    0.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5918   -2.6358   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5797   -3.8402    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865   -3.7993    2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1604   -2.7395    3.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1314   -1.9653    2.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.7096    3.7492    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2657    4.6270    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.9795    0.5027   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2039    1.4700    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.4588   -0.1038    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5117   -0.4982    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7984   -0.4971   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1237    1.5349   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8530    2.0027   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7771    0.0758    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5746    0.1845   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8126    2.7968    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8006    0.2630   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6739    1.9896    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8615   -0.5547   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4345    0.7978   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -1.3110   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8203    0.4541   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -1.5304   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -3.5873   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   -3.3456   -2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -2.3781    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -3.3448   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -2.8601   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -2.1795   -2.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -1.0726    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    0.1452    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337    1.3826   -3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357    2.5783   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -0.3088   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857    1.1433   -2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3565    0.8686    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    2.1571   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5399    0.3803    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0707   -0.8400    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3564   -0.1831   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3313    0.3035   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8543    2.0884   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2225    2.6257   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142    2.3400    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7979    3.3785    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4779    2.0011    2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9812    0.4725    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3252    0.8193    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3674    2.3493    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6587   -0.4946    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6208   -1.1743   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4239   -1.1093   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1931   -1.3052    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51122  1  0
M  END
Download

3D SDF for HMDB0297547 (DG(a-15:0/LTE4/0:0))


  Mrv1652309192111382D          

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M  END
> <DATABASE_ID>
HMDB0297547

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)CC)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H71NO8S/c1-4-6-7-8-9-10-11-12-13-17-20-23-28-38(37(44)27-25-29-39(45)46)51-33-36(42)41(48)50-35(31-43)32-49-40(47)30-24-21-18-15-14-16-19-22-26-34(3)5-2/h9-10,12-13,17,20,23,28,34-38,43-44H,4-8,11,14-16,18-19,21-22,24-27,29-33,42H2,1-3H3,(H,45,46)/b10-9-,13-12-,20-17+,28-23+/t34?,35-,36-,37-,38+/m0/s1

> <INCHI_KEY>
QKKHCRJJAXUTDC-VNQNHIRCSA-N

> <FORMULA>
C41H71NO8S

> <MOLECULAR_WEIGHT>
738.08

> <EXACT_MASS>
737.490039424

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
90.03503418406038

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-[(12-methyltetradecanoyl)oxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
7.305284587102968

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.265554155268564

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1509927498435975

> <JCHEM_PKA_STRONGEST_BASIC>
7.028970803671343

> <JCHEM_POLAR_SURFACE_AREA>
156.38

> <JCHEM_REFRACTIVITY>
213.58160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-[(12-methyltetradecanoyl)oxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0297547 (DG(a-15:0/LTE4/0:0))

HMDB0297547
     RDKit          3D
DG(a-15:0/LTE4/0:0)
122121  0  0  0  0  0  0  0  0999 V2000
  -15.7424    3.6544    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2211    1.3651   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5932    1.8610    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2356   -2.2296   -0.5726 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.4105   -2.5802    4.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7096    3.7492    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.9795    0.5027   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2039    1.4700    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6701    1.4974    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4588   -0.1038    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5117   -0.4982    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7984   -0.4971   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1237    1.5349   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8530    2.0027   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7771    0.0758    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5746    0.1845   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2136    2.5906    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8126    2.7968    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8006    0.2630   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6739    1.9896    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8615   -0.5547   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4345    0.7978   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -1.3110   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139   -0.4192   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    0.4541   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -1.5304   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -3.5873   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   -3.3456   -2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -2.3781    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -3.3448   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -2.8601   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -2.1795   -2.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -1.0726    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    0.1452    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337    1.3826   -3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357    2.5783   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -0.3088   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857    1.1433   -2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3565    0.8686    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    2.1571   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5399    0.3803    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0707   -0.8400    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3564   -0.1831   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3313    0.3035   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8543    2.0884   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2225    2.6257   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142    2.3400    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7979    3.3785    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4779    2.0011    2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9812    0.4725    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3252    0.8193    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3674    2.3493    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6587   -0.4946    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5878    0.9628   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9069    1.4007   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4059    0.1778   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6208   -1.1743   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4239   -1.1093   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4882   -0.3915    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1931   -1.3052    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4735    1.5440    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3587   -0.0781    2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8949    0.4989    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154   -3.0562   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -2.3619    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2572   -2.8280   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0403   -1.7936    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6348   -4.1233    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1935   -4.6965    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -3.8373    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0299   -4.7881    2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423   -2.6236    5.1468 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  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 47118  1  0
 47119  1  0
 48120  1  0
 48121  1  0
 51122  1  0
M  END
Download

PDB for HMDB0297547 (DG(a-15:0/LTE4/0:0))

HEADER    PROTEIN                                 19-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-SEP-21         0                                  
HETATM    1  O   UNK     0      24.011 -33.744   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      22.541 -34.201   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      22.201 -35.704   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      21.410 -33.156   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.939 -33.614   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.808 -32.569   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.337 -33.026   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.206 -31.981   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.735 -32.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.604 -31.393   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.134 -31.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.002 -30.805   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.532 -31.262   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.401 -30.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.740 -28.715   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.930 -30.675   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.799 -29.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.143 -34.789   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.613 -34.332   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.952 -32.830   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      28.423 -32.373   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      27.744 -35.377   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      29.215 -34.920   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      29.554 -33.418   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      30.346 -35.965   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      30.007 -37.467   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      31.817 -35.508   0.000  0.00  0.00           C+0
HETATM   28  S   UNK     0      32.948 -36.553   0.000  0.00  0.00           S+0
HETATM   29  C   UNK     0      34.418 -36.095   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.550 -37.140   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.020 -36.683   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.151 -37.728   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.622 -37.271   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.753 -38.316   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      42.224 -37.859   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.563 -36.357   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.034 -35.899   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      44.373 -34.397   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      43.242 -33.352   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      43.581 -31.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      42.450 -30.805   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.789 -29.303   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      41.658 -28.258   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.758 -34.593   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      33.627 -33.548   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      36.228 -34.136   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      36.568 -32.634   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      38.038 -32.177   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      38.378 -30.675   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      37.246 -29.630   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      39.848 -30.217   0.000  0.00  0.00           O+0
CONECT    1    2   18                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18    1   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   44                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   29   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END
Download

3D PDB for HMDB0297547 (DG(a-15:0/LTE4/0:0))

COMPND    HMDB0297547
HETATM    1  C1  UNL     1     -15.742   3.654   0.511  1.00  0.00           C  
HETATM    2  C2  UNL     1     -16.408   2.572  -0.360  1.00  0.00           C  
HETATM    3  C3  UNL     1     -16.441   1.333   0.450  1.00  0.00           C  
HETATM    4  C4  UNL     1     -15.186   0.782   0.949  1.00  0.00           C  
HETATM    5  C5  UNL     1     -14.172   0.257   0.014  1.00  0.00           C  
HETATM    6  C6  UNL     1     -13.528   1.096  -0.965  1.00  0.00           C  
HETATM    7  C7  UNL     1     -12.221   1.365  -1.004  1.00  0.00           C  
HETATM    8  C8  UNL     1     -11.314   0.803  -0.008  1.00  0.00           C  
HETATM    9  C9  UNL     1     -10.593   1.861   0.739  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.297   1.992   0.794  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.431   1.073   0.100  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.090   1.179   0.154  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.331   0.196  -0.593  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.021   0.099  -0.649  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.375  -1.001  -1.490  1.00  0.00           C  
HETATM   16  S1  UNL     1      -2.905  -0.417  -2.232  1.00  0.00           S  
HETATM   17  C16 UNL     1      -1.436  -0.474  -1.232  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.611  -1.698  -1.623  1.00  0.00           C  
HETATM   19  N1  UNL     1      -1.345  -2.938  -1.526  1.00  0.00           N  
HETATM   20  C18 UNL     1       0.581  -1.895  -0.782  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.508  -2.796   0.127  1.00  0.00           O  
HETATM   22  O2  UNL     1       1.797  -1.231  -0.849  1.00  0.00           O  
HETATM   23  C19 UNL     1       2.821  -1.625   0.075  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.746  -2.514  -0.838  1.00  0.00           C  
HETATM   25  O3  UNL     1       4.156  -1.696  -1.860  1.00  0.00           O  
HETATM   26  C21 UNL     1       3.663  -0.570   0.655  1.00  0.00           C  
HETATM   27  O4  UNL     1       4.498   0.101  -0.197  1.00  0.00           O  
HETATM   28  C22 UNL     1       4.332   0.935  -1.236  1.00  0.00           C  
HETATM   29  O5  UNL     1       3.155   1.256  -1.579  1.00  0.00           O  
HETATM   30  C23 UNL     1       5.485   1.503  -2.017  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.739   0.810  -1.614  1.00  0.00           C  
HETATM   32  C25 UNL     1       7.112   1.062  -0.198  1.00  0.00           C  
HETATM   33  C26 UNL     1       8.330   0.233   0.164  1.00  0.00           C  
HETATM   34  C27 UNL     1       9.549   0.500  -0.635  1.00  0.00           C  
HETATM   35  C28 UNL     1      10.091   1.901  -0.521  1.00  0.00           C  
HETATM   36  C29 UNL     1      10.478   2.276   0.845  1.00  0.00           C  
HETATM   37  C30 UNL     1      11.433   1.530   1.651  1.00  0.00           C  
HETATM   38  C31 UNL     1      12.835   1.346   1.258  1.00  0.00           C  
HETATM   39  C32 UNL     1      13.119   0.554   0.057  1.00  0.00           C  
HETATM   40  C33 UNL     1      14.532   0.379  -0.375  1.00  0.00           C  
HETATM   41  C34 UNL     1      14.485  -0.488  -1.652  1.00  0.00           C  
HETATM   42  C35 UNL     1      15.490  -0.238   0.567  1.00  0.00           C  
HETATM   43  C36 UNL     1      15.760   0.479   1.843  1.00  0.00           C  
HETATM   44  C37 UNL     1      -4.236  -2.230  -0.573  1.00  0.00           C  
HETATM   45  O6  UNL     1      -3.447  -1.847   0.502  1.00  0.00           O  
HETATM   46  C38 UNL     1      -5.592  -2.636  -0.009  1.00  0.00           C  
HETATM   47  C39 UNL     1      -5.580  -3.840   0.856  1.00  0.00           C  
HETATM   48  C40 UNL     1      -4.787  -3.799   2.109  1.00  0.00           C  
HETATM   49  C41 UNL     1      -5.160  -2.739   3.060  1.00  0.00           C  
HETATM   50  O7  UNL     1      -6.131  -1.965   2.880  1.00  0.00           O  
HETATM   51  O8  UNL     1      -4.411  -2.580   4.211  1.00  0.00           O  
HETATM   52  H1  UNL     1     -14.710   3.749   0.168  1.00  0.00           H  
HETATM   53  H2  UNL     1     -16.266   4.627   0.353  1.00  0.00           H  
HETATM   54  H3  UNL     1     -15.796   3.348   1.596  1.00  0.00           H  
HETATM   55  H4  UNL     1     -17.509   2.893  -0.478  1.00  0.00           H  
HETATM   56  H5  UNL     1     -15.930   2.529  -1.307  1.00  0.00           H  
HETATM   57  H6  UNL     1     -16.979   0.503  -0.146  1.00  0.00           H  
HETATM   58  H7  UNL     1     -17.204   1.470   1.299  1.00  0.00           H  
HETATM   59  H8  UNL     1     -14.670   1.497   1.681  1.00  0.00           H  
HETATM   60  H9  UNL     1     -15.459  -0.104   1.630  1.00  0.00           H  
HETATM   61  H10 UNL     1     -13.512  -0.498   0.527  1.00  0.00           H  
HETATM   62  H11 UNL     1     -14.798  -0.497  -0.648  1.00  0.00           H  
HETATM   63  H12 UNL     1     -14.124   1.535  -1.783  1.00  0.00           H  
HETATM   64  H13 UNL     1     -11.853   2.003  -1.783  1.00  0.00           H  
HETATM   65  H14 UNL     1     -11.777   0.076   0.707  1.00  0.00           H  
HETATM   66  H15 UNL     1     -10.575   0.185  -0.554  1.00  0.00           H  
HETATM   67  H16 UNL     1     -11.214   2.591   1.288  1.00  0.00           H  
HETATM   68  H17 UNL     1      -8.813   2.797   1.368  1.00  0.00           H  
HETATM   69  H18 UNL     1      -8.801   0.263  -0.489  1.00  0.00           H  
HETATM   70  H19 UNL     1      -6.674   1.990   0.733  1.00  0.00           H  
HETATM   71  H20 UNL     1      -6.861  -0.555  -1.208  1.00  0.00           H  
HETATM   72  H21 UNL     1      -4.434   0.798  -0.097  1.00  0.00           H  
HETATM   73  H22 UNL     1      -5.162  -1.311  -2.236  1.00  0.00           H  
HETATM   74  H23 UNL     1      -1.614  -0.419  -0.150  1.00  0.00           H  
HETATM   75  H24 UNL     1      -0.820   0.454  -1.466  1.00  0.00           H  
HETATM   76  H25 UNL     1      -0.345  -1.530  -2.688  1.00  0.00           H  
HETATM   77  H26 UNL     1      -0.990  -3.587  -0.799  1.00  0.00           H  
HETATM   78  H27 UNL     1      -1.446  -3.346  -2.472  1.00  0.00           H  
HETATM   79  H28 UNL     1       2.463  -2.378   0.812  1.00  0.00           H  
HETATM   80  H29 UNL     1       3.122  -3.345  -1.182  1.00  0.00           H  
HETATM   81  H30 UNL     1       4.607  -2.860  -0.274  1.00  0.00           H  
HETATM   82  H31 UNL     1       4.384  -2.179  -2.682  1.00  0.00           H  
HETATM   83  H32 UNL     1       4.326  -1.073   1.423  1.00  0.00           H  
HETATM   84  H33 UNL     1       2.999   0.145   1.237  1.00  0.00           H  
HETATM   85  H34 UNL     1       5.334   1.383  -3.113  1.00  0.00           H  
HETATM   86  H35 UNL     1       5.536   2.578  -1.792  1.00  0.00           H  
HETATM   87  H36 UNL     1       6.615  -0.309  -1.731  1.00  0.00           H  
HETATM   88  H37 UNL     1       7.586   1.143  -2.296  1.00  0.00           H  
HETATM   89  H38 UNL     1       6.357   0.869   0.542  1.00  0.00           H  
HETATM   90  H39 UNL     1       7.406   2.157  -0.043  1.00  0.00           H  
HETATM   91  H40 UNL     1       8.540   0.380   1.258  1.00  0.00           H  
HETATM   92  H41 UNL     1       8.071  -0.840   0.064  1.00  0.00           H  
HETATM   93  H42 UNL     1      10.356  -0.183  -0.274  1.00  0.00           H  
HETATM   94  H43 UNL     1       9.331   0.303  -1.711  1.00  0.00           H  
HETATM   95  H44 UNL     1      10.854   2.088  -1.264  1.00  0.00           H  
HETATM   96  H45 UNL     1       9.223   2.626  -0.847  1.00  0.00           H  
HETATM   97  H46 UNL     1       9.514   2.340   1.484  1.00  0.00           H  
HETATM   98  H47 UNL     1      10.798   3.379   0.794  1.00  0.00           H  
HETATM   99  H48 UNL     1      11.478   2.001   2.715  1.00  0.00           H  
HETATM  100  H49 UNL     1      10.981   0.473   1.852  1.00  0.00           H  
HETATM  101  H50 UNL     1      13.325   0.819   2.154  1.00  0.00           H  
HETATM  102  H51 UNL     1      13.367   2.349   1.178  1.00  0.00           H  
HETATM  103  H52 UNL     1      12.659  -0.495   0.212  1.00  0.00           H  
HETATM  104  H53 UNL     1      12.588   0.963  -0.846  1.00  0.00           H  
HETATM  105  H54 UNL     1      14.907   1.401  -0.683  1.00  0.00           H  
HETATM  106  H55 UNL     1      14.406   0.178  -2.530  1.00  0.00           H  
HETATM  107  H56 UNL     1      13.621  -1.174  -1.634  1.00  0.00           H  
HETATM  108  H57 UNL     1      15.424  -1.109  -1.709  1.00  0.00           H  
HETATM  109  H58 UNL     1      16.488  -0.391   0.051  1.00  0.00           H  
HETATM  110  H59 UNL     1      15.193  -1.305   0.817  1.00  0.00           H  
HETATM  111  H60 UNL     1      15.474   1.544   1.863  1.00  0.00           H  
HETATM  112  H61 UNL     1      15.359  -0.078   2.710  1.00  0.00           H  
HETATM  113  H62 UNL     1      16.895   0.499   2.022  1.00  0.00           H  
HETATM  114  H63 UNL     1      -3.815  -3.056  -1.117  1.00  0.00           H  
HETATM  115  H64 UNL     1      -2.645  -2.362   0.669  1.00  0.00           H  
HETATM  116  H65 UNL     1      -6.257  -2.828  -0.864  1.00  0.00           H  
HETATM  117  H66 UNL     1      -6.040  -1.794   0.575  1.00  0.00           H  
HETATM  118  H67 UNL     1      -6.635  -4.123   1.130  1.00  0.00           H  
HETATM  119  H68 UNL     1      -5.193  -4.696   0.237  1.00  0.00           H  
HETATM  120  H69 UNL     1      -3.697  -3.837   1.996  1.00  0.00           H  
HETATM  121  H70 UNL     1      -5.030  -4.788   2.646  1.00  0.00           H  
HETATM  122  H71 UNL     1      -4.842  -2.624   5.147  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7    7   63
CONECT    7    8   64
CONECT    8    9   65   66
CONECT    9   10   10   67
CONECT   10   11   68
CONECT   11   12   12   69
CONECT   12   13   70
CONECT   13   14   14   71
CONECT   14   15   72
CONECT   15   16   44   73
CONECT   16   17
CONECT   17   18   74   75
CONECT   18   19   20   76
CONECT   19   77   78
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   26   79
CONECT   24   25   80   81
CONECT   25   82
CONECT   26   27   83   84
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   85   86
CONECT   31   32   87   88
CONECT   32   33   89   90
CONECT   33   34   91   92
CONECT   34   35   93   94
CONECT   35   36   95   96
CONECT   36   37   97   98
CONECT   37   38   99  100
CONECT   38   39  101  102
CONECT   39   40  103  104
CONECT   40   41   42  105
CONECT   41  106  107  108
CONECT   42   43  109  110
CONECT   43  111  112  113
CONECT   44   45   46  114
CONECT   45  115
CONECT   46   47  116  117
CONECT   47   48  118  119
CONECT   48   49  120  121
CONECT   49   50   50   51
CONECT   51  122
END
Download

SMILES for HMDB0297547 (DG(a-15:0/LTE4/0:0))

CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)CC)[C@@H](O)CCCC(O)=O
Download

INCHI for HMDB0297547 (DG(a-15:0/LTE4/0:0))

InChI=1S/C41H71NO8S/c1-4-6-7-8-9-10-11-12-13-17-20-23-28-38(37(44)27-25-29-39(45)46)51-33-36(42)41(48)50-35(31-43)32-49-40(47)30-24-21-18-15-14-16-19-22-26-34(3)5-2/h9-10,12-13,17,20,23,28,34-38,43-44H,4-8,11,14-16,18-19,21-22,24-27,29-33,42H2,1-3H3,(H,45,46)/b10-9-,13-12-,20-17+,28-23+/t34?,35-,36-,37-,38+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-[(12-methyltetradecanoyl)oxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-[(12-methyltetradecanoyl)oxy]propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-[(12-methyltetradecanoyl)oxy]propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acidGenerator
Chemical FormulaC41H71NO8S
Average Molecular Weight738.08
Monoisotopic Molecular Weight737.490039424
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-[(12-methyltetradecanoyl)oxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Traditional Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-[(12-methyltetradecanoyl)oxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)CC)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C41H71NO8S/c1-4-6-7-8-9-10-11-12-13-17-20-23-28-38(37(44)27-25-29-39(45)46)51-33-36(42)41(48)50-35(31-43)32-49-40(47)30-24-21-18-15-14-16-19-22-26-34(3)5-2/h9-10,12-13,17,20,23,28,34-38,43-44H,4-8,11,14-16,18-19,21-22,24-27,29-33,42H2,1-3H3,(H,45,46)/b10-9-,13-12-,20-17+,28-23+/t34?,35-,36-,37-,38+/m0/s1
InChI KeyQKKHCRJJAXUTDC-VNQNHIRCSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP4.17ALOGPS
logP7.31ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)4.15ChemAxon
pKa (Strongest Basic)7.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area156.38 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity213.58 m³·mol⁻¹ChemAxon
Polarizability90.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+280.04732859911
AllCCS[M+H-H2O]+279.82932859911
AllCCS[M+Na]+280.25832859911
AllCCS[M+NH4]+280.21632859911
AllCCS[M-H]-259.49232859911
AllCCS[M+Na-2H]-266.18432859911
AllCCS[M+HCOO]-273.57632859911
DeepCCS[M+H]+276.40330932474
DeepCCS[M-H]-274.57830932474
DeepCCS[M-2H]-307.84130932474
DeepCCS[M+Na]+282.00930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202227.8664 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.26 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4976.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid302.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid300.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid204.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid851.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1406.8 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 Acid938.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)238.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2769.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1051.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2760.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid925.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid685.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate148.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA214.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-15:0/LTE4/0:0) 10V, Positive-QTOFsplash10-03di-0000000900-4792ba4f16efa22dd49c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-15:0/LTE4/0:0) 20V, Positive-QTOFsplash10-03di-0000000900-4792ba4f16efa22dd49c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-15:0/LTE4/0:0) 40V, Positive-QTOFsplash10-01i0-0009190100-452b271034abba2f84612021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-15:0/LTE4/0:0) 10V, Positive-QTOFsplash10-0a4i-0000000900-cd73a975f93d93a35ac02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-15:0/LTE4/0:0) 20V, Positive-QTOFsplash10-0002-0080800900-f5ef0cac5a8f4a3fc9b92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-15:0/LTE4/0:0) 40V, Positive-QTOFsplash10-0002-0080800900-2d2bb248105a2a34e0082021-10-21Wishart LabView Spectrum
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Diacylglycerol kinase theta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:
DGKQ
Uniprot ID:
P52824
Molecular weight:
101154.0
Enzyme Details
2. Pancreatic triacylglycerol lipase
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
PNLIP
Uniprot ID:
P16233
Molecular weight:
51156.48
Enzyme Details
3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB1
Uniprot ID:
Q9NQ66
Molecular weight:
138565.805
Enzyme Details
4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:
PLCB4
Uniprot ID:
Q15147
Molecular weight:
136105.065
Enzyme Details
5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB2
Uniprot ID:
Q00722
Molecular weight:
134023.21
Enzyme Details
6. Diacylglycerol kinase gamma
General function:
Involved in diacylglycerol kinase activity
Specific function:
Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:
DGKG
Uniprot ID:
P49619
Molecular weight:
89095.3
Enzyme Details
7. Hepatic triacylglycerol lipase
General function:
Involved in catalytic activity
Specific function:
Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:
LIPC
Uniprot ID:
P11150
Molecular weight:
55914.1
Enzyme Details
8. Lysosomal acid lipase/cholesteryl ester hydrolase
General function:
Involved in lipid metabolic process
Specific function:
Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:
LIPA
Uniprot ID:
P38571
Molecular weight:
45418.71
Enzyme Details
9. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB3
Uniprot ID:
Q01970
Molecular weight:
138797.725
Enzyme Details
10. Inactive pancreatic lipase-related protein 1
General function:
Involved in catalytic activity
Specific function:
May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:
PNLIPRP1
Uniprot ID:
P54315
Molecular weight:
Not Available

Transporters

Enzyme Details
1. Long-chain fatty acid transport protein 1
General function:
Lipid transport and metabolism
Specific function:
Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:
SLC27A1
Uniprot ID:
Q6PCB7
Molecular weight:
71107.5

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters