Hmdb loader

Showing metabocard for DG(2:0/20:3(5Z,8Z,14Z)-O(11S,12R)/0:0) (HMDB0296851)

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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 04:34:52 UTC
Update Date2022-11-30 20:10:05 UTC
HMDB IDHMDB0296851
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(2:0/20:3(5Z,8Z,14Z)-O(11S,12R)/0:0)
DescriptionDG(2:0/20:3(5Z,8Z,14Z)-O(11S,12R)/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(2:0/20:3(5Z,8Z,14Z)-O(11S,12R)/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 HMDB0296851 (DG(2:0/20:3(5Z,8Z,14Z)-O(11S,12R)/0:0))

DG(2:0/20:3(5Z,8Z,14Z)-O(11S,12R)/0:0)
  Mrv1652309192106352D          

 31 31  0  0  1  0            999 V2000
   24.1452   -6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1839   -7.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2225   -6.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1451   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2610   -7.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1836   -8.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5465   -6.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5465   -5.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8324   -7.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4691   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4691   -9.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7550   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0409   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3267   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6126   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7875   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0734   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3593   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5343   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8201   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1060   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1060   -9.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3918   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6777   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9635   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1385   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7103   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2820   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  6  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6 10  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
Download

3D MOL for HMDB0296851 (DG(2:0/20:3(5Z,8Z,14Z)-O(11S,12R)/0:0))

HMDB0296851
     RDKit          3D
DG(2:0/20:3(5Z,8Z,14Z)-O(11S,12R)/0:0)
 71 71  0  0  0  0  0  0  0  0999 V2000
   10.1457    1.7014   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7336    0.7357   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0333   -0.4747   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7811   -0.1616   -2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887    0.5617   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4414   -0.2621    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283   -0.6919    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482   -0.3768   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    0.3942    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    1.6349    0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    0.6105    1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    0.4452    2.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.9342    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397   -1.2161    2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -0.2269    1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -0.4664    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -0.7822   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -0.9401    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -2.3716    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3276   -2.6599   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4401   -1.7751   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7617   -1.6808   -2.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1402   -1.0496   -0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2125   -0.1897   -0.5484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4528   -0.7328    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5123    0.1074   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9079    1.1822   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9250    2.1128   -0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3773    2.4505   -1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4720    3.4620   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8646    1.9064   -2.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2659    2.3530   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9654    2.3326   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4827    1.1420   -2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1608    1.1877    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6804    0.3542   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7236   -0.9961   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8583   -1.1639   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9974    0.5776   -2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310   -1.0274   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3565    1.4930   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856    0.8996   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896   -0.5383    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -1.3029    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390    0.0259   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302   -1.3673   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898    0.3368   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.2292    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778    0.5017    3.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    1.2498    2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -1.7271    2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -2.2937    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.1984    2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    0.8331    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411   -0.3751   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867   -0.9393   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697   -0.8135    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1597   -0.1927    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435   -3.0153    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -2.4660    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -2.5951   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926   -3.7257   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3860   -0.2029   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2873   -0.8151    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6768   -1.7146   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2854   -0.1952    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8070    1.0979    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9500    1.5461   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4724    4.0919   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2427    4.1116   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4686    2.9895   -1.7281 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
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 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 11  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
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 16 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 24 63  1  6
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
M  END
Download

3D SDF for HMDB0296851 (DG(2:0/20:3(5Z,8Z,14Z)-O(11S,12R)/0:0))

DG(2:0/20:3(5Z,8Z,14Z)-O(11S,12R)/0:0)
  Mrv1652309192106352D          

 31 31  0  0  1  0            999 V2000
   24.1452   -6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1839   -7.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2225   -6.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1451   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2610   -7.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1836   -8.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5465   -6.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5465   -5.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8324   -7.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4691   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4691   -9.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7550   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0409   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3267   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6126   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7875   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0734   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3593   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5343   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8201   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1060   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1060   -9.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3918   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6777   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9635   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1385   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7103   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2820   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  6  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6 10  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0296851

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O6/c1-3-4-5-6-10-13-16-23-24(31-23)17-14-11-8-7-9-12-15-18-25(28)30-22(19-26)20-29-21(2)27/h7,9-11,13-14,22-24,26H,3-6,8,12,15-20H2,1-2H3/b9-7-,13-10-,14-11-/t22-,23?,24?/m0/s1

> <INCHI_KEY>
ZGWMIKOCDLUSQN-JOPQXDATSA-N

> <FORMULA>
C25H40O6

> <MOLECULAR_WEIGHT>
436.589

> <EXACT_MASS>
436.282489008

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.43566926293762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(acetyloxy)-3-hydroxypropan-2-yl (5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoate

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
4.915756418333334

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784225624075

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477179712029

> <JCHEM_POLAR_SURFACE_AREA>
85.36

> <JCHEM_REFRACTIVITY>
124.5337

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(acetyloxy)-3-hydroxypropan-2-yl (5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0296851 (DG(2:0/20:3(5Z,8Z,14Z)-O(11S,12R)/0:0))

HMDB0296851
     RDKit          3D
DG(2:0/20:3(5Z,8Z,14Z)-O(11S,12R)/0:0)
 71 71  0  0  0  0  0  0  0  0999 V2000
   10.1457    1.7014   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7336    0.7357   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0333   -0.4747   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7811   -0.1616   -2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887    0.5617   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4414   -0.2621    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283   -0.6919    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482   -0.3768   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    0.3942    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    1.6349    0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    0.6105    1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    0.4452    2.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.9342    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397   -1.2161    2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -0.2269    1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -0.4664    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -0.7822   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -0.9401    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -2.3716    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3276   -2.6599   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4401   -1.7751   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7617   -1.6808   -2.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1402   -1.0496   -0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2125   -0.1897   -0.5484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4528   -0.7328    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5123    0.1074   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9079    1.1822   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9250    2.1128   -0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3773    2.4505   -1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4720    3.4620   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8646    1.9064   -2.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2659    2.3530   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9654    2.3326   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4827    1.1420   -2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1608    1.1877    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6804    0.3542   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7236   -0.9961   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8583   -1.1639   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9974    0.5776   -2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310   -1.0274   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3565    1.4930   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856    0.8996   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896   -0.5383    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -1.3029    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390    0.0259   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302   -1.3673   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898    0.3368   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.2292    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778    0.5017    3.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    1.2498    2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -1.7271    2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -2.2937    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.1984    2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    0.8331    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411   -0.3751   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867   -0.9393   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697   -0.8135    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1597   -0.1927    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435   -3.0153    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -2.4660    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -2.5951   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926   -3.7257   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3860   -0.2029   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2873   -0.8151    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6768   -1.7146   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2854   -0.1952    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8070    1.0979    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9500    1.5461   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4724    4.0919   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2427    4.1116   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4686    2.9895   -1.7281 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 11  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 24 63  1  6
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
M  END
Download

PDB for HMDB0296851 (DG(2:0/20:3(5Z,8Z,14Z)-O(11S,12R)/0:0))

HEADER    PROTEIN                                 19-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DG(2:0/20:3(5Z,8Z,14Z)-O(11S,12R)/0:0)            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-SEP-21         0                                  
HETATM    1  C   UNK     0      45.071 -12.097   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.277 -13.133   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.482 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.071 -10.024   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.687 -13.133   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      43.276 -15.205   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      38.353 -12.363   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      38.353 -10.923   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      37.020 -13.134   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.942 -15.975   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      41.942 -17.415   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      40.609 -15.204   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      39.276 -15.975   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.943 -15.204   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.610 -15.975   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.070 -15.975   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.737 -15.204   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.404 -15.975   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.864 -15.975   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.531 -15.204   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.198 -15.975   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      28.198 -17.415   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      26.865 -15.204   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.532 -15.975   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.199 -15.204   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.659 -15.204   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.326 -15.975   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.992 -15.204   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.659 -15.975   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.326 -15.204   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.993 -15.975   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    3                                                  
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3    7                                                       
CONECT    6    2   10                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   23                                                       
CONECT   23   21   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END
Download

3D PDB for HMDB0296851 (DG(2:0/20:3(5Z,8Z,14Z)-O(11S,12R)/0:0))

COMPND    HMDB0296851
HETATM    1  C1  UNL     1      10.146   1.701  -1.846  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.734   0.736  -0.758  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.033  -0.475  -1.294  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.781  -0.162  -2.048  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.789   0.562  -1.141  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.441  -0.262   0.015  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.228  -0.692   0.334  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.048  -0.377  -0.473  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.995   0.394   0.302  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.305   1.635   0.849  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.244   0.610   1.766  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.009   0.445   2.647  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.523  -0.934   2.463  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.340  -1.216   2.018  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.680  -0.227   1.634  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.023  -0.466   0.219  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.215  -0.782  -0.190  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.364  -0.940   0.710  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.889  -2.372   0.578  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.328  -2.660  -0.812  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.440  -1.775  -1.197  1.00  0.00           C  
HETATM   22  O2  UNL     1      -5.762  -1.681  -2.411  1.00  0.00           O  
HETATM   23  O3  UNL     1      -6.140  -1.050  -0.261  1.00  0.00           O  
HETATM   24  C21 UNL     1      -7.212  -0.190  -0.548  1.00  0.00           C  
HETATM   25  C22 UNL     1      -8.453  -0.733   0.158  1.00  0.00           C  
HETATM   26  O4  UNL     1      -9.512   0.107  -0.119  1.00  0.00           O  
HETATM   27  C23 UNL     1      -6.908   1.182  -0.032  1.00  0.00           C  
HETATM   28  O5  UNL     1      -7.925   2.113  -0.269  1.00  0.00           O  
HETATM   29  C24 UNL     1      -8.377   2.450  -1.529  1.00  0.00           C  
HETATM   30  C25 UNL     1      -9.472   3.462  -1.633  1.00  0.00           C  
HETATM   31  O6  UNL     1      -7.865   1.906  -2.551  1.00  0.00           O  
HETATM   32  H1  UNL     1       9.266   2.353  -2.063  1.00  0.00           H  
HETATM   33  H2  UNL     1      10.965   2.333  -1.453  1.00  0.00           H  
HETATM   34  H3  UNL     1      10.483   1.142  -2.733  1.00  0.00           H  
HETATM   35  H4  UNL     1       9.161   1.188   0.051  1.00  0.00           H  
HETATM   36  H5  UNL     1      10.680   0.354  -0.271  1.00  0.00           H  
HETATM   37  H6  UNL     1       9.724  -0.996  -1.995  1.00  0.00           H  
HETATM   38  H7  UNL     1       8.858  -1.164  -0.445  1.00  0.00           H  
HETATM   39  H8  UNL     1       7.997   0.578  -2.871  1.00  0.00           H  
HETATM   40  H9  UNL     1       7.331  -1.027  -2.541  1.00  0.00           H  
HETATM   41  H10 UNL     1       7.357   1.493  -0.823  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.986   0.900  -1.784  1.00  0.00           H  
HETATM   43  H12 UNL     1       7.290  -0.538   0.673  1.00  0.00           H  
HETATM   44  H13 UNL     1       5.149  -1.303   1.240  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.239   0.026  -1.480  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.530  -1.367  -0.692  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.990   0.337  -0.122  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.193   0.229   2.184  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.378   0.502   3.715  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.308   1.250   2.525  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.247  -1.727   2.735  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.096  -2.294   1.927  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.531  -0.198   2.336  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.295   0.833   1.653  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.241  -0.375  -0.525  1.00  0.00           H  
HETATM   56  H25 UNL     1      -2.387  -0.939  -1.274  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.170  -0.813   1.784  1.00  0.00           H  
HETATM   58  H27 UNL     1      -4.160  -0.193   0.399  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.043  -3.015   0.912  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.691  -2.466   1.326  1.00  0.00           H  
HETATM   61  H30 UNL     1      -3.493  -2.595  -1.542  1.00  0.00           H  
HETATM   62  H31 UNL     1      -4.693  -3.726  -0.884  1.00  0.00           H  
HETATM   63  H32 UNL     1      -7.386  -0.203  -1.639  1.00  0.00           H  
HETATM   64  H33 UNL     1      -8.287  -0.815   1.235  1.00  0.00           H  
HETATM   65  H34 UNL     1      -8.677  -1.715  -0.317  1.00  0.00           H  
HETATM   66  H35 UNL     1     -10.285  -0.195   0.427  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.807   1.098   1.086  1.00  0.00           H  
HETATM   68  H37 UNL     1      -5.950   1.546  -0.453  1.00  0.00           H  
HETATM   69  H38 UNL     1      -9.472   4.092  -0.725  1.00  0.00           H  
HETATM   70  H39 UNL     1      -9.243   4.112  -2.502  1.00  0.00           H  
HETATM   71  H40 UNL     1     -10.469   2.989  -1.728  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7    7   43
CONECT    7    8   44
CONECT    8    9   45   46
CONECT    9   10   11   47
CONECT   10   11
CONECT   11   12   48
CONECT   12   13   49   50
CONECT   13   14   14   51
CONECT   14   15   52
CONECT   15   16   53   54
CONECT   16   17   17   55
CONECT   17   18   56
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   27   63
CONECT   25   26   64   65
CONECT   26   66
CONECT   27   28   67   68
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   69   70   71
END
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SMILES for HMDB0296851 (DG(2:0/20:3(5Z,8Z,14Z)-O(11S,12R)/0:0))

CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(C)=O
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INCHI for HMDB0296851 (DG(2:0/20:3(5Z,8Z,14Z)-O(11S,12R)/0:0))

InChI=1S/C25H40O6/c1-3-4-5-6-10-13-16-23-24(31-23)17-14-11-8-7-9-12-15-18-25(28)30-22(19-26)20-29-21(2)27/h7,9-11,13-14,22-24,26H,3-6,8,12,15-20H2,1-2H3/b9-7-,13-10-,14-11-/t22-,23?,24?/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2S)-1-(Acetyloxy)-3-hydroxypropan-2-yl (5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acidHMDB
Chemical FormulaC25H40O6
Average Molecular Weight436.589
Monoisotopic Molecular Weight436.282489008
IUPAC Name(2S)-1-(acetyloxy)-3-hydroxypropan-2-yl (5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoate
Traditional Name(2S)-1-(acetyloxy)-3-hydroxypropan-2-yl (5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoate
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(C)=O
InChI Identifier
InChI=1S/C25H40O6/c1-3-4-5-6-10-13-16-23-24(31-23)17-14-11-8-7-9-12-15-18-25(28)30-22(19-26)20-29-21(2)27/h7,9-11,13-14,22-24,26H,3-6,8,12,15-20H2,1-2H3/b9-7-,13-10-,14-11-/t22-,23?,24?/m0/s1
InChI KeyZGWMIKOCDLUSQN-JOPQXDATSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hepoxilins. These are eicosanoids containing an oxirane group attached to the fatty acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentHepoxilins
Alternative Parents
Substituents
  • Hepoxilin
  • Diradylglycerol
  • Diacylglycerol
  • 1,2-acyl-sn-glycerol
  • Glycerolipid
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP5.43ALOGPS
logP4.92ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area85.36 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity124.53 m³·mol⁻¹ChemAxon
Polarizability50.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+215.08832859911
AllCCS[M+H-H2O]+213.08432859911
AllCCS[M+Na]+217.45232859911
AllCCS[M+NH4]+216.92732859911
AllCCS[M-H]-209.04932859911
AllCCS[M+Na-2H]-212.01332859911
AllCCS[M+HCOO]-215.42732859911
DeepCCS[M+H]+210.57230932474
DeepCCS[M-H]-207.84530932474
DeepCCS[M-2H]-242.97130932474
DeepCCS[M+Na]+219.13730932474

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. 8.33 minutes32390414
Predicted by Siyang on May 30, 202222.1525 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.78 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3793.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid368.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid224.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid227.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid568.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1086.6 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 Acid659.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)111.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2159.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid766.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2163.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid760.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid582.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate328.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA466.7 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 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 Compound157004958
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