Hmdb loader

Showing metabocard for DG(PGE2/i-17:0/0:0) (HMDB0299397)

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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 23:12:59 UTC
Update Date2022-11-30 20:11:12 UTC
HMDB IDHMDB0299397
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(PGE2/i-17:0/0:0)
DescriptionDG(PGE2/i-17:0/0:0) 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(PGE2/i-17:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0299397 (DG(PGE2/i-17:0/0:0))


  Mrv1652309202101132D          

 48 48  0  0  1  0            999 V2000
    4.4073   -2.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -1.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -3.8463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6802   -4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -5.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -4.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -4.1238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7202   -4.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -3.5107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5192   -2.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -2.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776   -1.3448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8622   -1.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4186    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363   -2.6088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8363   -3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5507   -2.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652   -3.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9797   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6941   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4086   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8376   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5520   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6954   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4099   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9823   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2678   -3.4338    0.0000 C   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  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
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  1 26  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
Download

3D MOL for HMDB0299397 (DG(PGE2/i-17:0/0:0))

HMDB0299397
     RDKit          3D
DG(PGE2/i-17:0/0:0)
118118  0  0  0  0  0  0  0  0999 V2000
  -14.2169   -0.7055   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9567    0.5430   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2265    1.7858   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2379    2.2989   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0063    1.5064   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1039    1.3939   -1.3650 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6734    0.8100   -2.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7960    0.7313   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5137    0.3360    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2624   -0.3167    0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6646   -1.7129    1.1479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9722   -2.0654    2.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3008   -2.6464    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6896   -1.7961   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8688   -1.0018   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529   -2.0960   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994   -3.2669    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -3.7326    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -2.8544    1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -1.5990    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092   -0.5149    1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -1.6255    1.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312   -0.4736    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705   -0.8825    0.3504 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1180   -1.2768    1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559   -0.1643    2.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    0.2130   -0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    0.2178   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -0.8441   -1.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    1.4026   -1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.5459   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    2.3031    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848    1.9566    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4523    3.1109    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9580    2.9322    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4575    2.7552    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9358    2.6032    1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4766    1.3947    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9543    1.3949    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6962    0.2677    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4870    0.3379   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1748   -0.6540   -1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9002   -2.0913   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2375   -2.6661   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4877   -2.4878   -2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3242   -0.9044   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4158    2.1076    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4336    1.2137   -3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0369    0.5620   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2563    0.4965    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8417    0.2244    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7538   -1.7489    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0439   -3.0375    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5376   -3.3979    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1922   -3.1978   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1472    0.3140   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336   -1.5660    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899    0.1480    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6445   -4.1111   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6846   -3.4619    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -2.6715    2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -0.1694   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    0.3377    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -1.7450   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -2.1719    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.4094    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -0.3568    3.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    1.7530   -2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    1.1446   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    3.4419   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    2.7967   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    3.2934    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    1.6165    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    0.9971    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954    1.8034    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2045    3.1599   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3918    3.8524   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1736    3.6012    2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2866    2.5117    2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4456    3.5037    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0440    0.5082    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    1.4530   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4167    2.3494    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2427    1.3838    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3145   -0.6715    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7730    0.4324    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    0.4259   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2884   -0.4968   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0063   -0.3526   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5513   -2.6378   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0092   -2.1296    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0299397 (DG(PGE2/i-17:0/0:0))


  Mrv1652309202101132D          

 48 48  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0299397

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H70O8/c1-4-5-17-23-33(42)27-28-36-35(37(43)29-38(36)44)24-19-15-16-20-25-39(45)47-31-34(30-41)48-40(46)26-21-14-12-10-8-6-7-9-11-13-18-22-32(2)3/h15,19,27-28,32-36,38,41-42,44H,4-14,16-18,20-26,29-31H2,1-3H3/b19-15-,28-27+/t33-,34-,35+,36+,38+/m0/s1

> <INCHI_KEY>
KLCMWAUPRUOLAZ-WEGBIQRVSA-N

> <FORMULA>
C40H70O8

> <MOLECULAR_WEIGHT>
678.992

> <EXACT_MASS>
678.507069214

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.41079429331656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}propan-2-yl 15-methylhexadecanoate

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
9.25880023766667

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.931625257743473

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.324379397541577

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263137772602732

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
194.599

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}propan-2-yl 15-methylhexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0299397 (DG(PGE2/i-17:0/0:0))

HMDB0299397
     RDKit          3D
DG(PGE2/i-17:0/0:0)
118118  0  0  0  0  0  0  0  0999 V2000
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  -11.6734    0.8100   -2.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1472    0.3140   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336   -1.5660    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899    0.1480    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918   -0.1412   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048   -2.0605   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919   -3.2083    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445   -4.1111   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -4.7167    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -4.0019    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -3.4619    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -2.6715    2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -0.1694   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    0.3377    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -1.7450   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -2.1719    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.4094    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -0.3568    3.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    1.7530   -2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    1.1446   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    3.4419   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    2.7967   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    3.2934    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    1.6165    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    0.9971    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954    1.8034    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867    4.0771    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045    3.1599   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3918    3.8524   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793    2.0731   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9961    1.8419    2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1736    3.6012    2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2866    2.5117    2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4456    3.5037    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0440    0.5082    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    1.4530   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4167    2.3494    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2427    1.3838    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3145   -0.6715    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7730    0.4324    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    0.4259   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8739    1.3548   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2884   -0.4968   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0063   -0.3526   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5513   -2.6378   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0092   -2.1296    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6942   -3.7002   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3209   -2.9243    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3687   -3.5681   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7163   -1.9152   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3274   -2.4437   -3.1037 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  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
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 46112  1  0
 47113  1  0
 47114  1  0
 47115  1  0
 48116  1  0
 48117  1  0
 48118  1  0
M  END
Download

PDB for HMDB0299397 (DG(PGE2/i-17:0/0:0))

HEADER    PROTEIN                                 20-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-SEP-21         0                                  
HETATM    1  O   UNK     0       8.227  -4.870   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.893  -4.100   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.893  -2.560   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.560  -4.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.226  -4.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.892  -4.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.892  -6.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.559  -7.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.225  -6.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.109  -7.180   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.270  -8.711   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.125  -9.742   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.776  -9.032   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.546  -7.698   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.078  -7.537   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.516  -6.553   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.836  -5.047   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.691  -4.017   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.012  -2.510   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.476  -2.034   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.867  -1.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.187   0.027   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.043   1.057   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.363   2.563   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.781   3.594   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.561  -4.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.894  -4.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.894  -6.410   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.228  -7.180   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.228  -4.100   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.562  -4.870   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.562  -6.410   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.895  -4.100   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.229  -4.870   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.563  -4.100   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.896  -4.870   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.230  -4.100   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.564  -4.870   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.897  -4.100   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.231  -4.870   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.565  -4.100   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.899  -4.870   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.232  -4.100   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.566  -4.870   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.900  -4.100   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.233  -4.870   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.567  -4.100   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.233  -6.410   0.000  0.00  0.00           C+0
CONECT    1    2   26                                                       
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   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    1   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   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   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END
Download

3D PDB for HMDB0299397 (DG(PGE2/i-17:0/0:0))

COMPND    HMDB0299397
HETATM    1  C1  UNL     1     -14.217  -0.705  -0.820  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.957   0.543  -1.059  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.226   1.786  -1.387  1.00  0.00           C  
HETATM    4  C4  UNL     1     -13.238   2.299  -0.422  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.006   1.506  -0.172  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.104   1.394  -1.365  1.00  0.00           C  
HETATM    7  O1  UNL     1     -11.673   0.810  -2.473  1.00  0.00           O  
HETATM    8  C7  UNL     1      -9.796   0.731  -0.992  1.00  0.00           C  
HETATM    9  C8  UNL     1      -9.514   0.336   0.234  1.00  0.00           C  
HETATM   10  C9  UNL     1      -8.262  -0.317   0.676  1.00  0.00           C  
HETATM   11  C10 UNL     1      -8.665  -1.713   1.148  1.00  0.00           C  
HETATM   12  O2  UNL     1      -7.972  -2.065   2.295  1.00  0.00           O  
HETATM   13  C11 UNL     1      -8.301  -2.646   0.039  1.00  0.00           C  
HETATM   14  C12 UNL     1      -7.690  -1.796  -1.046  1.00  0.00           C  
HETATM   15  O3  UNL     1      -7.626  -2.159  -2.187  1.00  0.00           O  
HETATM   16  C13 UNL     1      -7.240  -0.531  -0.389  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.916  -0.789   0.359  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.869  -1.002  -0.656  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.153  -2.096  -0.790  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.299  -3.267   0.054  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.129  -3.733   0.831  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.513  -2.854   1.834  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.916  -1.599   1.397  1.00  0.00           C  
HETATM   24  O4  UNL     1      -2.509  -0.515   1.318  1.00  0.00           O  
HETATM   25  O5  UNL     1      -0.563  -1.625   1.041  1.00  0.00           O  
HETATM   26  C21 UNL     1       0.131  -0.474   0.603  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.571  -0.883   0.350  1.00  0.00           C  
HETATM   28  C23 UNL     1       2.118  -1.277   1.730  1.00  0.00           C  
HETATM   29  O6  UNL     1       1.956  -0.164   2.551  1.00  0.00           O  
HETATM   30  O7  UNL     1       2.348   0.213  -0.093  1.00  0.00           O  
HETATM   31  C24 UNL     1       3.084   0.218  -1.246  1.00  0.00           C  
HETATM   32  O8  UNL     1       3.057  -0.844  -1.937  1.00  0.00           O  
HETATM   33  C25 UNL     1       3.856   1.403  -1.640  1.00  0.00           C  
HETATM   34  C26 UNL     1       3.732   2.546  -0.692  1.00  0.00           C  
HETATM   35  C27 UNL     1       4.215   2.303   0.694  1.00  0.00           C  
HETATM   36  C28 UNL     1       5.685   1.957   0.795  1.00  0.00           C  
HETATM   37  C29 UNL     1       6.452   3.111   0.234  1.00  0.00           C  
HETATM   38  C30 UNL     1       7.958   2.932   0.283  1.00  0.00           C  
HETATM   39  C31 UNL     1       8.457   2.755   1.681  1.00  0.00           C  
HETATM   40  C32 UNL     1       9.936   2.603   1.768  1.00  0.00           C  
HETATM   41  C33 UNL     1      10.477   1.395   0.995  1.00  0.00           C  
HETATM   42  C34 UNL     1      11.954   1.395   1.194  1.00  0.00           C  
HETATM   43  C35 UNL     1      12.696   0.268   0.514  1.00  0.00           C  
HETATM   44  C36 UNL     1      12.487   0.338  -0.952  1.00  0.00           C  
HETATM   45  C37 UNL     1      13.175  -0.654  -1.803  1.00  0.00           C  
HETATM   46  C38 UNL     1      12.900  -2.091  -1.610  1.00  0.00           C  
HETATM   47  C39 UNL     1      13.238  -2.666  -0.263  1.00  0.00           C  
HETATM   48  C40 UNL     1      11.488  -2.488  -2.007  1.00  0.00           C  
HETATM   49  H1  UNL     1     -13.324  -0.904  -1.391  1.00  0.00           H  
HETATM   50  H2  UNL     1     -14.940  -1.558  -1.075  1.00  0.00           H  
HETATM   51  H3  UNL     1     -14.080  -0.810   0.293  1.00  0.00           H  
HETATM   52  H4  UNL     1     -15.642   0.349  -1.954  1.00  0.00           H  
HETATM   53  H5  UNL     1     -15.697   0.698  -0.223  1.00  0.00           H  
HETATM   54  H6  UNL     1     -15.017   2.595  -1.498  1.00  0.00           H  
HETATM   55  H7  UNL     1     -13.836   1.684  -2.428  1.00  0.00           H  
HETATM   56  H8  UNL     1     -12.932   3.355  -0.612  1.00  0.00           H  
HETATM   57  H9  UNL     1     -13.769   2.364   0.580  1.00  0.00           H  
HETATM   58  H10 UNL     1     -11.416   2.108   0.594  1.00  0.00           H  
HETATM   59  H11 UNL     1     -12.160   0.536   0.341  1.00  0.00           H  
HETATM   60  H12 UNL     1     -10.775   2.422  -1.707  1.00  0.00           H  
HETATM   61  H13 UNL     1     -11.434   1.214  -3.327  1.00  0.00           H  
HETATM   62  H14 UNL     1      -9.037   0.562  -1.758  1.00  0.00           H  
HETATM   63  H15 UNL     1     -10.256   0.497   1.005  1.00  0.00           H  
HETATM   64  H16 UNL     1      -7.842   0.224   1.559  1.00  0.00           H  
HETATM   65  H17 UNL     1      -9.754  -1.749   1.392  1.00  0.00           H  
HETATM   66  H18 UNL     1      -8.044  -3.037   2.465  1.00  0.00           H  
HETATM   67  H19 UNL     1      -7.538  -3.398   0.311  1.00  0.00           H  
HETATM   68  H20 UNL     1      -9.192  -3.198  -0.352  1.00  0.00           H  
HETATM   69  H21 UNL     1      -7.147   0.314  -1.068  1.00  0.00           H  
HETATM   70  H22 UNL     1      -6.034  -1.566   1.110  1.00  0.00           H  
HETATM   71  H23 UNL     1      -5.690   0.148   0.943  1.00  0.00           H  
HETATM   72  H24 UNL     1      -4.692  -0.141  -1.356  1.00  0.00           H  
HETATM   73  H25 UNL     1      -3.405  -2.060  -1.621  1.00  0.00           H  
HETATM   74  H26 UNL     1      -5.192  -3.208   0.734  1.00  0.00           H  
HETATM   75  H27 UNL     1      -4.645  -4.111  -0.662  1.00  0.00           H  
HETATM   76  H28 UNL     1      -3.370  -4.717   1.316  1.00  0.00           H  
HETATM   77  H29 UNL     1      -2.314  -4.002   0.076  1.00  0.00           H  
HETATM   78  H30 UNL     1      -1.685  -3.462   2.328  1.00  0.00           H  
HETATM   79  H31 UNL     1      -3.200  -2.672   2.727  1.00  0.00           H  
HETATM   80  H32 UNL     1      -0.369  -0.169  -0.359  1.00  0.00           H  
HETATM   81  H33 UNL     1       0.056   0.338   1.343  1.00  0.00           H  
HETATM   82  H34 UNL     1       1.584  -1.745  -0.318  1.00  0.00           H  
HETATM   83  H35 UNL     1       1.630  -2.172   2.129  1.00  0.00           H  
HETATM   84  H36 UNL     1       3.215  -1.409   1.596  1.00  0.00           H  
HETATM   85  H37 UNL     1       1.128  -0.357   3.093  1.00  0.00           H  
HETATM   86  H38 UNL     1       3.425   1.753  -2.620  1.00  0.00           H  
HETATM   87  H39 UNL     1       4.915   1.145  -1.872  1.00  0.00           H  
HETATM   88  H40 UNL     1       4.229   3.442  -1.133  1.00  0.00           H  
HETATM   89  H41 UNL     1       2.642   2.797  -0.631  1.00  0.00           H  
HETATM   90  H42 UNL     1       4.122   3.293   1.236  1.00  0.00           H  
HETATM   91  H43 UNL     1       3.583   1.617   1.280  1.00  0.00           H  
HETATM   92  H44 UNL     1       5.918   0.997   0.304  1.00  0.00           H  
HETATM   93  H45 UNL     1       5.895   1.803   1.880  1.00  0.00           H  
HETATM   94  H46 UNL     1       6.187   4.077   0.694  1.00  0.00           H  
HETATM   95  H47 UNL     1       6.205   3.160  -0.861  1.00  0.00           H  
HETATM   96  H48 UNL     1       8.392   3.852  -0.155  1.00  0.00           H  
HETATM   97  H49 UNL     1       8.279   2.073  -0.339  1.00  0.00           H  
HETATM   98  H50 UNL     1       7.996   1.842   2.161  1.00  0.00           H  
HETATM   99  H51 UNL     1       8.174   3.601   2.338  1.00  0.00           H  
HETATM  100  H52 UNL     1      10.287   2.512   2.803  1.00  0.00           H  
HETATM  101  H53 UNL     1      10.446   3.504   1.331  1.00  0.00           H  
HETATM  102  H54 UNL     1      10.044   0.508   1.508  1.00  0.00           H  
HETATM  103  H55 UNL     1      10.172   1.453  -0.045  1.00  0.00           H  
HETATM  104  H56 UNL     1      12.417   2.349   0.805  1.00  0.00           H  
HETATM  105  H57 UNL     1      12.243   1.384   2.276  1.00  0.00           H  
HETATM  106  H58 UNL     1      12.314  -0.672   0.978  1.00  0.00           H  
HETATM  107  H59 UNL     1      13.773   0.432   0.719  1.00  0.00           H  
HETATM  108  H60 UNL     1      11.383   0.426  -1.219  1.00  0.00           H  
HETATM  109  H61 UNL     1      12.874   1.355  -1.274  1.00  0.00           H  
HETATM  110  H62 UNL     1      14.288  -0.497  -1.655  1.00  0.00           H  
HETATM  111  H63 UNL     1      13.006  -0.353  -2.867  1.00  0.00           H  
HETATM  112  H64 UNL     1      13.551  -2.638  -2.364  1.00  0.00           H  
HETATM  113  H65 UNL     1      14.009  -2.130   0.293  1.00  0.00           H  
HETATM  114  H66 UNL     1      13.694  -3.700  -0.427  1.00  0.00           H  
HETATM  115  H67 UNL     1      12.321  -2.924   0.343  1.00  0.00           H  
HETATM  116  H68 UNL     1      11.369  -3.568  -1.733  1.00  0.00           H  
HETATM  117  H69 UNL     1      10.716  -1.915  -1.491  1.00  0.00           H  
HETATM  118  H70 UNL     1      11.327  -2.444  -3.104  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7    8   60
CONECT    7   61
CONECT    8    9    9   62
CONECT    9   10   63
CONECT   10   11   16   64
CONECT   11   12   13   65
CONECT   12   66
CONECT   13   14   67   68
CONECT   14   15   15   16
CONECT   16   17   69
CONECT   17   18   70   71
CONECT   18   19   19   72
CONECT   19   20   73
CONECT   20   21   74   75
CONECT   21   22   76   77
CONECT   22   23   78   79
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   80   81
CONECT   27   28   30   82
CONECT   28   29   83   84
CONECT   29   85
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   86   87
CONECT   34   35   88   89
CONECT   35   36   90   91
CONECT   36   37   92   93
CONECT   37   38   94   95
CONECT   38   39   96   97
CONECT   39   40   98   99
CONECT   40   41  100  101
CONECT   41   42  102  103
CONECT   42   43  104  105
CONECT   43   44  106  107
CONECT   44   45  108  109
CONECT   45   46  110  111
CONECT   46   47   48  112
CONECT   47  113  114  115
CONECT   48  116  117  118
END
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SMILES for HMDB0299397 (DG(PGE2/i-17:0/0:0))

CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC(C)C
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INCHI for HMDB0299397 (DG(PGE2/i-17:0/0:0))

InChI=1S/C40H70O8/c1-4-5-17-23-33(42)27-28-36-35(37(43)29-38(36)44)24-19-15-16-20-25-39(45)47-31-34(30-41)48-40(46)26-21-14-12-10-8-6-7-9-11-13-18-22-32(2)3/h15,19,27-28,32-36,38,41-42,44H,4-14,16-18,20-26,29-31H2,1-3H3/b19-15-,28-27+/t33-,34-,35+,36+,38+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2S)-1-Hydroxy-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}propan-2-yl 15-methylhexadecanoic acidGenerator
Chemical FormulaC40H70O8
Average Molecular Weight678.992
Monoisotopic Molecular Weight678.507069214
IUPAC Name(2S)-1-hydroxy-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}propan-2-yl 15-methylhexadecanoate
Traditional Name(2S)-1-hydroxy-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}propan-2-yl 15-methylhexadecanoate
CAS Registry NumberNot Available
SMILES
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C40H70O8/c1-4-5-17-23-33(42)27-28-36-35(37(43)29-38(36)44)24-19-15-16-20-25-39(45)47-31-34(30-41)48-40(46)26-21-14-12-10-8-6-7-9-11-13-18-22-32(2)3/h15,19,27-28,32-36,38,41-42,44H,4-14,16-18,20-26,29-31H2,1-3H3/b19-15-,28-27+/t33-,34-,35+,36+,38+/m0/s1
InChI KeyKLCMWAUPRUOLAZ-WEGBIQRVSA-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
logP7.38ALOGPS
logP9.26ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)14.32ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.36 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity194.6 m³·mol⁻¹ChemAxon
Polarizability83.41 ųChemAxon
Number of Rings1ChemAxon
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]+268.25832859911
AllCCS[M+H-H2O]+268.03432859911
AllCCS[M+Na]+268.4732859911
AllCCS[M+NH4]+268.42832859911
AllCCS[M-H]-253.69932859911
AllCCS[M+Na-2H]-259.47832859911
AllCCS[M+HCOO]-265.90132859911
DeepCCS[M+H]+274.57630932474
DeepCCS[M-H]-272.75130932474
DeepCCS[M-2H]-305.99630932474
DeepCCS[M+Na]+280.18330932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202227.9754 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.87 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5129.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid314.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid321.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid191.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid886.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1401.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1072.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)142.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2772.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid990.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2787.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid873.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid694.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate240.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA406.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(PGE2/i-17:0/0:0) 10V, Positive-QTOFsplash10-0udi-0000000900-4d2560029404c3034d3c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(PGE2/i-17:0/0:0) 20V, Positive-QTOFsplash10-0udi-0000000900-4d2560029404c3034d3c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(PGE2/i-17:0/0:0) 40V, Positive-QTOFsplash10-001k-0019700100-c65528d1f26fc23bb6b62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(PGE2/i-17:0/0:0) 10V, Positive-QTOFsplash10-0002-0000009000-b6672993654303e86ec62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(PGE2/i-17:0/0:0) 20V, Positive-QTOFsplash10-06vi-0008809000-cbe14b221b63d9f318c52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(PGE2/i-17:0/0:0) 40V, Positive-QTOFsplash10-056s-0008809000-e7ed72e982e733a3508c2021-10-21Wishart 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