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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:29:16 UTC

Update Date

2022-03-07 02:54:53 UTC

HMDB ID

HMDB0036353

Secondary Accession Numbers

HMDB36353

Metabolite Identification

Common Name

Glycerol trisinapate

Description

Glycerol trisinapate belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review a small amount of articles have been published on Glycerol trisinapate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061309052D          

 51 53  0  0  0  0            999 V2000
   12.8605   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 21  7  1  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22  8  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  2  0  0  0  0
 27 15  1  0  0  0  0
 28 16  2  0  0  0  0
 29 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 25  2  0  0  0  0
 34 26  1  0  0  0  0
 35 27  2  0  0  0  0
 35 28  1  0  0  0  0
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 36 30  1  0  0  0  0
 37 31  2  0  0  0  0
 38 32  2  0  0  0  0
 39 33  2  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43  1  1  0  0  0  0
 43 25  1  0  0  0  0
 44  2  1  0  0  0  0
 44 26  1  0  0  0  0
 45  3  1  0  0  0  0
 45 27  1  0  0  0  0
 46  4  1  0  0  0  0
 46 28  1  0  0  0  0
 47  5  1  0  0  0  0
 47 29  1  0  0  0  0
 48  6  1  0  0  0  0
 48 30  1  0  0  0  0
 49 19  1  0  0  0  0
 49 31  1  0  0  0  0
 50 20  1  0  0  0  0
 50 32  1  0  0  0  0
 51 24  1  0  0  0  0
 51 33  1  0  0  0  0
M  END

HMDB0036353
     RDKit          3D
Glycerol trisinapate
 89 91  0  0  0  0  0  0  0  0999 V2000
    3.2073   -3.1068   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -4.3703   -0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -5.0307    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163   -4.4416    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -5.0779    2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -4.4970    3.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -3.4049    3.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -2.7155    3.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -3.0865    4.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -1.5869    3.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -0.6973    3.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    0.3391    2.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692    1.0789    2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    1.5633    1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    2.3312    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874    2.7465    1.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625    2.6480   -1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612    2.1753   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660    2.3369   -3.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258    1.7537   -3.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828    1.7656   -5.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    1.1787   -5.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    0.5927   -5.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092    2.3903   -5.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    2.4192   -7.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    2.9966   -5.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    3.5977   -6.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415    4.3132   -6.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4758    2.9590   -4.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    1.0674    2.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663    0.9515    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    0.1114    0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    1.7976    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329    1.6794    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    2.4574    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669    2.3041   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    2.9906   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419    2.7978   -2.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    1.8122   -3.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202    3.9258    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087    4.6618   -0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    4.1451    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876    5.0909    2.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224    5.3232    3.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    3.4097    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -6.2900    3.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239   -6.9424    2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674   -8.0847    2.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -9.1417    3.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -6.2245    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   -6.8371    0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -3.2018   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6808    3.2489   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8367    1.2467   -2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4918    0.1491   -4.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    1.1808   -6.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7768    2.5101    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    0.9436   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    1.5567   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1707    1.6419   -3.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    2.1567   -3.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767    0.8507   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5368    5.3549    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    5.7179    2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    4.3341    3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    5.9990    3.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    3.5898    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -6.8472    3.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -9.3844    3.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578  -10.0687    3.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561   -8.8529    4.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457   -6.4143   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
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 51 89  1  0
M  END


  Mrv0541 05061309052D          

 51 53  0  0  0  0            999 V2000
   12.8605   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 24  1  0  0  0  0
 51 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036353

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OCC(COC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H38O15/c1-43-25-13-21(14-26(44-2)34(25)40)7-10-31(37)49-19-24(51-33(39)12-9-23-17-29(47-5)36(42)30(18-23)48-6)20-50-32(38)11-8-22-15-27(45-3)35(41)28(16-22)46-4/h7-18,24,40-42H,19-20H2,1-6H3/b10-7+,11-8+,12-9+

> <INCHI_KEY>
FEUWBELGELLWPV-SRDSWEMOSA-N

> <FORMULA>
C36H38O15

> <MOLECULAR_WEIGHT>
710.6779

> <EXACT_MASS>
710.221070546

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
73.5903204537731

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy})propan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
5.405934572333334

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.288748445667288

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.811627190198328

> <JCHEM_PKA_STRONGEST_BASIC>
-4.206776905685282

> <JCHEM_POLAR_SURFACE_AREA>
194.96999999999994

> <JCHEM_REFRACTIVITY>
183.94110000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy})propan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036353
     RDKit          3D
Glycerol trisinapate
 89 91  0  0  0  0  0  0  0  0999 V2000
    3.2073   -3.1068   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2163   -4.4416    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -5.0779    2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -4.4970    3.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6663    0.3391    2.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0922    3.4097    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -6.2900    3.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239   -6.9424    2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674   -8.0847    2.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -9.1417    3.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -6.2245    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   -6.8371    0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 80  1  0
 44 81  1  0
 44 82  1  0
 44 83  1  0
 45 84  1  0
 46 85  1  0
 49 86  1  0
 49 87  1  0
 49 88  1  0
 51 89  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      24.006 -10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.339 -15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671 -13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.671 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.339 -10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.005 -13.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.671 -17.710   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      16.004  -6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.671 -10.010   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      22.673 -13.090   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000 -10.780   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.671 -19.250   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      22.673 -10.010   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      17.338 -17.710   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.003 -17.710   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      14.671  -8.470   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
CONECT    1   43                                                            
CONECT    2   44                                                            
CONECT    3   45                                                            
CONECT    4   46                                                            
CONECT    5   47                                                            
CONECT    6   48                                                            
CONECT    7   10   21                                                       
CONECT    8   11   22                                                       
CONECT    9   12   23                                                       
CONECT   10    7   31                                                       
CONECT   11    8   32                                                       
CONECT   12    9   33                                                       
CONECT   13   21   25                                                       
CONECT   14   21   26                                                       
CONECT   15   22   27                                                       
CONECT   16   22   28                                                       
CONECT   17   23   29                                                       
CONECT   18   23   30                                                       
CONECT   19   24   49                                                       
CONECT   20   24   50                                                       
CONECT   21    7   13   14                                                  
CONECT   22    8   15   16                                                  
CONECT   23    9   17   18                                                  
CONECT   24   19   20   51                                                  
CONECT   25   13   34   43                                                  
CONECT   26   14   34   44                                                  
CONECT   27   15   35   45                                                  
CONECT   28   16   35   46                                                  
CONECT   29   17   36   47                                                  
CONECT   30   18   36   48                                                  
CONECT   31   10   37   49                                                  
CONECT   32   11   38   50                                                  
CONECT   33   12   39   51                                                  
CONECT   34   25   26   40                                                  
CONECT   35   27   28   41                                                  
CONECT   36   29   30   42                                                  
CONECT   37   31                                                            
CONECT   38   32                                                            
CONECT   39   33                                                            
CONECT   40   34                                                            
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43    1   25                                                       
CONECT   44    2   26                                                       
CONECT   45    3   27                                                       
CONECT   46    4   28                                                       
CONECT   47    5   29                                                       
CONECT   48    6   30                                                       
CONECT   49   19   31                                                       
CONECT   50   20   32                                                       
CONECT   51   24   33                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

COMPND    HMDB0036353
HETATM    1  C1  UNL     1       3.207  -3.107  -0.571  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.750  -4.370  -0.257  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.221  -5.031   0.884  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.216  -4.442   1.621  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.687  -5.078   2.747  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.576  -4.497   3.493  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.025  -3.405   3.113  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.151  -2.716   3.766  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.694  -3.087   4.813  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.633  -1.587   3.168  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.642  -0.697   3.455  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.666   0.339   2.317  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.969   1.079   2.311  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.122   1.563   1.020  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.057   2.331   0.418  1.00  0.00           C  
HETATM   16  O5  UNL     1      -5.987   2.746   1.119  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.962   2.648  -1.038  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.961   2.175  -1.731  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.666   2.337  -3.137  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.526   1.754  -3.650  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.183   1.766  -5.002  1.00  0.00           C  
HETATM   22  O6  UNL     1      -1.056   1.179  -5.452  1.00  0.00           O  
HETATM   23  C17 UNL     1       0.026   0.593  -5.667  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.009   2.390  -5.902  1.00  0.00           C  
HETATM   25  O7  UNL     1      -2.697   2.419  -7.253  1.00  0.00           O  
HETATM   26  C19 UNL     1      -4.179   2.997  -5.398  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.944   3.598  -6.345  1.00  0.00           O  
HETATM   28  C20 UNL     1      -6.141   4.313  -6.125  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.476   2.959  -4.058  1.00  0.00           C  
HETATM   30  O9  UNL     1      -1.509   1.067   2.185  1.00  0.00           O  
HETATM   31  C22 UNL     1      -0.566   0.952   1.192  1.00  0.00           C  
HETATM   32  O10 UNL     1      -0.756   0.111   0.291  1.00  0.00           O  
HETATM   33  C23 UNL     1       0.646   1.798   1.191  1.00  0.00           C  
HETATM   34  C24 UNL     1       1.533   1.679   0.253  1.00  0.00           C  
HETATM   35  C25 UNL     1       2.752   2.457   0.164  1.00  0.00           C  
HETATM   36  C26 UNL     1       3.667   2.304  -0.856  1.00  0.00           C  
HETATM   37  C27 UNL     1       4.836   2.991  -0.986  1.00  0.00           C  
HETATM   38  O11 UNL     1       5.742   2.798  -2.046  1.00  0.00           O  
HETATM   39  C28 UNL     1       5.350   1.812  -3.009  1.00  0.00           C  
HETATM   40  C29 UNL     1       5.120   3.926   0.001  1.00  0.00           C  
HETATM   41  O12 UNL     1       6.309   4.662  -0.082  1.00  0.00           O  
HETATM   42  C30 UNL     1       4.269   4.145   1.051  1.00  0.00           C  
HETATM   43  O13 UNL     1       4.588   5.091   2.026  1.00  0.00           O  
HETATM   44  C31 UNL     1       3.722   5.323   3.131  1.00  0.00           C  
HETATM   45  C32 UNL     1       3.092   3.410   1.124  1.00  0.00           C  
HETATM   46  C33 UNL     1       2.201  -6.290   3.083  1.00  0.00           C  
HETATM   47  C34 UNL     1       3.224  -6.942   2.374  1.00  0.00           C  
HETATM   48  O14 UNL     1       3.767  -8.085   2.617  1.00  0.00           O  
HETATM   49  C35 UNL     1       3.738  -9.142   3.527  1.00  0.00           C  
HETATM   50  C36 UNL     1       3.722  -6.224   1.219  1.00  0.00           C  
HETATM   51  O15 UNL     1       4.745  -6.837   0.478  1.00  0.00           O  
HETATM   52  H1  UNL     1       2.127  -3.202  -0.764  1.00  0.00           H  
HETATM   53  H2  UNL     1       3.345  -2.473   0.359  1.00  0.00           H  
HETATM   54  H3  UNL     1       3.775  -2.592  -1.373  1.00  0.00           H  
HETATM   55  H4  UNL     1       1.876  -3.491   1.299  1.00  0.00           H  
HETATM   56  H5  UNL     1       0.225  -4.972   4.385  1.00  0.00           H  
HETATM   57  H6  UNL     1       0.375  -2.961   2.181  1.00  0.00           H  
HETATM   58  H7  UNL     1      -2.436  -0.131   4.376  1.00  0.00           H  
HETATM   59  H8  UNL     1      -3.593  -1.227   3.510  1.00  0.00           H  
HETATM   60  H9  UNL     1      -2.727  -0.407   1.396  1.00  0.00           H  
HETATM   61  H10 UNL     1      -4.793   0.377   2.588  1.00  0.00           H  
HETATM   62  H11 UNL     1      -4.005   1.882   3.085  1.00  0.00           H  
HETATM   63  H12 UNL     1      -5.681   3.249  -1.530  1.00  0.00           H  
HETATM   64  H13 UNL     1      -3.246   1.570  -1.133  1.00  0.00           H  
HETATM   65  H14 UNL     1      -1.837   1.247  -2.982  1.00  0.00           H  
HETATM   66  H15 UNL     1      -0.002  -0.353  -6.309  1.00  0.00           H  
HETATM   67  H16 UNL     1       0.492   0.149  -4.705  1.00  0.00           H  
HETATM   68  H17 UNL     1       0.945   1.181  -6.044  1.00  0.00           H  
HETATM   69  H18 UNL     1      -1.854   1.979  -7.592  1.00  0.00           H  
HETATM   70  H19 UNL     1      -6.920   3.617  -5.773  1.00  0.00           H  
HETATM   71  H20 UNL     1      -6.470   4.693  -7.136  1.00  0.00           H  
HETATM   72  H21 UNL     1      -6.025   5.127  -5.400  1.00  0.00           H  
HETATM   73  H22 UNL     1      -5.389   3.433  -3.663  1.00  0.00           H  
HETATM   74  H23 UNL     1       0.777   2.510   1.980  1.00  0.00           H  
HETATM   75  H24 UNL     1       1.363   0.944  -0.531  1.00  0.00           H  
HETATM   76  H25 UNL     1       3.402   1.557  -1.616  1.00  0.00           H  
HETATM   77  H26 UNL     1       6.171   1.642  -3.742  1.00  0.00           H  
HETATM   78  H27 UNL     1       4.434   2.157  -3.551  1.00  0.00           H  
HETATM   79  H28 UNL     1       5.077   0.851  -2.529  1.00  0.00           H  
HETATM   80  H29 UNL     1       6.537   5.355   0.622  1.00  0.00           H  
HETATM   81  H30 UNL     1       2.743   5.718   2.853  1.00  0.00           H  
HETATM   82  H31 UNL     1       3.647   4.334   3.664  1.00  0.00           H  
HETATM   83  H32 UNL     1       4.246   5.999   3.832  1.00  0.00           H  
HETATM   84  H33 UNL     1       2.430   3.590   1.949  1.00  0.00           H  
HETATM   85  H34 UNL     1       1.849  -6.847   3.945  1.00  0.00           H  
HETATM   86  H35 UNL     1       2.714  -9.384   3.875  1.00  0.00           H  
HETATM   87  H36 UNL     1       4.158 -10.069   3.074  1.00  0.00           H  
HETATM   88  H37 UNL     1       4.356  -8.853   4.393  1.00  0.00           H  
HETATM   89  H38 UNL     1       5.146  -6.414  -0.324  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3
CONECT    3    4    4   50
CONECT    4    5   55
CONECT    5    6   46   46
CONECT    6    7    7   56
CONECT    7    8   57
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   58   59
CONECT   12   13   30   60
CONECT   13   14   61   62
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   63
CONECT   18   19   64
CONECT   19   20   20   29
CONECT   20   21   65
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   66   67   68
CONECT   24   25   26
CONECT   25   69
CONECT   26   27   29   29
CONECT   27   28
CONECT   28   70   71   72
CONECT   29   73
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   34   74
CONECT   34   35   75
CONECT   35   36   36   45
CONECT   36   37   76
CONECT   37   38   40   40
CONECT   38   39
CONECT   39   77   78   79
CONECT   40   41   42
CONECT   41   80
CONECT   42   43   45   45
CONECT   43   44
CONECT   44   81   82   83
CONECT   45   84
CONECT   46   47   85
CONECT   47   48   50   50
CONECT   48   49
CONECT   49   86   87   88
CONECT   50   51
CONECT   51   89
END

HMDB0036353
     RDKit          3D
Glycerol trisinapate
 89 91  0  0  0  0  0  0  0  0999 V2000
    3.2073   -3.1068   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -4.3703   -0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -5.0307    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163   -4.4416    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -5.0779    2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -4.4970    3.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -3.4049    3.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -2.7155    3.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -3.0865    4.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -1.5869    3.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -0.6973    3.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    0.3391    2.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692    1.0789    2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    1.5633    1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    2.3312    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874    2.7465    1.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625    2.6480   -1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612    2.1753   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660    2.3369   -3.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258    1.7537   -3.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828    1.7656   -5.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    1.1787   -5.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    0.5927   -5.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092    2.3903   -5.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    2.4192   -7.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    2.9966   -5.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    3.5977   -6.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415    4.3132   -6.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4758    2.9590   -4.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    1.0674    2.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663    0.9515    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    0.1114    0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    1.7976    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329    1.6794    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    2.4574    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669    2.3041   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    2.9906   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419    2.7978   -2.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    1.8122   -3.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202    3.9258    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087    4.6618   -0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    4.1451    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876    5.0909    2.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224    5.3232    3.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    3.4097    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -6.2900    3.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239   -6.9424    2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674   -8.0847    2.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -9.1417    3.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -6.2245    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   -6.8371    0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -3.2018   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -2.4732    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -2.5916   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759   -3.4912    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -4.9718    4.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749   -2.9611    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -0.1309    4.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930   -1.2274    3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -0.4073    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930    0.3772    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053    1.8819    3.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808    3.2489   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.5700   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367    1.2467   -2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -0.3530   -6.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    0.1491   -4.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    1.1808   -6.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    1.9795   -7.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9204    3.6173   -5.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4704    4.6930   -7.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0250    5.1274   -5.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    3.4325   -3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    2.5101    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    0.9436   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    1.5567   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1707    1.6419   -3.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    2.1567   -3.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767    0.8507   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5368    5.3549    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    5.7179    2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    4.3341    3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    5.9990    3.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    3.5898    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -6.8472    3.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -9.3844    3.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578  -10.0687    3.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561   -8.8529    4.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457   -6.4143   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 12 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
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 37 38  1  0
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  5 46  2  0
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 48 49  1  0
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  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  6 56  1  0
  7 57  1  0
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 46 85  1  0
 49 86  1  0
 49 87  1  0
 49 88  1  0
 51 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycerol trisinapic acid	Generator
Tri-O-sinapoylglycerol	HMDB
1,3-Bis({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy})propan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₃₈O₁₅

Average Molecular Weight

710.6779

Monoisotopic Molecular Weight

710.221070546

IUPAC Name

1,3-bis({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy})propan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

1,3-bis({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy})propan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OCC(COC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

InChI Identifier

InChI=1S/C36H38O15/c1-43-25-13-21(14-26(44-2)34(25)40)7-10-31(37)49-19-24(51-33(39)12-9-23-17-29(47-5)36(42)30(18-23)48-6)20-50-32(38)11-8-22-15-27(45-3)35(41)28(16-22)46-4/h7-18,24,40-42H,19-20H2,1-6H3/b10-7+,11-8+,12-9+

InChI Key

FEUWBELGELLWPV-SRDSWEMOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Tricarboxylic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Fatty acid ester
Phenol
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Cancer

Cancer (HMDB: HMDB0036353)

Disposition

Biological location

Cell membrane (HMDB: HMDB0036353)
Adiposome (HMDB: HMDB0036353)

Biofluid or Excreta

Blood (HMDB: HMDB0036353)

Tissue substructure

Adipose tissue (HMDB: HMDB0036353)

Cellular substructure

Extracellular (HMDB: HMDB0036353)
Membrane (HMDB: HMDB0036353)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036353)

Source

Endogenous

Endogenous (HMDB: HMDB0036353)

Plant

Plant (HMDB: HMDB0036353)

Animal

Animal (HMDB: HMDB0036353)

Exogenous

Food

Food (HMDB: HMDB0036353)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036353)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036353)

Cellular process

Cell signaling (HMDB: HMDB0036353)

Multicellular process

Inflammatory response (HMDB: HMDB0036353)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036353)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036353)

Nutrient

Nutrient (HMDB: HMDB0036353)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036353)

Emulsifier (HMDB: HMDB0036353)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	4.41	ALOGPS
logP	5.41	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	8.81	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	194.97 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	183.94 m³·mol⁻¹	ChemAxon
Polarizability	73.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	249.881	30932474
DeepCCS	[M-H]-	248.047	30932474
DeepCCS	[M-2H]-	281.35	30932474
DeepCCS	[M+Na]+	255.622	30932474
AllCCS	[M+H]+	261.8	32859911
AllCCS	[M+H-H2O]+	260.9	32859911
AllCCS	[M+NH4]+	262.5	32859911
AllCCS	[M+Na]+	262.8	32859911
AllCCS	[M-H]-	261.1	32859911
AllCCS	[M+Na-2H]-	263.9	32859911
AllCCS	[M+HCOO]-	267.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycerol trisinapate	COC1=CC(\C=C\C(=O)OCC(COC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	10496.7	Standard polar	33892256
Glycerol trisinapate	COC1=CC(\C=C\C(=O)OCC(COC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	5743.3	Standard non polar	33892256
Glycerol trisinapate	COC1=CC(\C=C\C(=O)OCC(COC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	6028.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol trisinapate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol trisinapate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol trisinapate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol trisinapate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol trisinapate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol trisinapate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 10V, Positive-QTOF	splash10-004i-0000000900-ea7cc6ab40d12d64a9b5	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 20V, Positive-QTOF	splash10-004i-0000000900-ea7cc6ab40d12d64a9b5	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 40V, Positive-QTOF	splash10-01p9-0000900700-3229a7b809c23679db2f	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 10V, Positive-QTOF	splash10-0a4i-0190101100-b5e00a11149494c5e49c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 20V, Positive-QTOF	splash10-0bti-0390623000-9652abe89729f92e2a7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 40V, Positive-QTOF	splash10-0a70-0690014000-4f6f3c1e4c080fc02d7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 10V, Negative-QTOF	splash10-00di-0090100100-1252eb119e28dd188c36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 20V, Negative-QTOF	splash10-0c00-0390313000-bff036937655e579918a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 40V, Negative-QTOF	splash10-03di-0290206000-6f5c496ed84f11559a05	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 10V, Positive-QTOF	splash10-004i-0000000900-59a18dcd56e7b568f1e4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 20V, Positive-QTOF	splash10-004i-0000000900-59a18dcd56e7b568f1e4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 40V, Positive-QTOF	splash10-01p9-0010900700-d5adbd31ff62588224a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 10V, Positive-QTOF	splash10-001i-0000000900-3f89578a78f47ef8e3c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 20V, Positive-QTOF	splash10-001i-0000000900-3f89578a78f47ef8e3c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 40V, Positive-QTOF	splash10-001i-0000000900-3f89578a78f47ef8e3c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 10V, Positive-QTOF	splash10-014i-0000000900-04a205fd3d41641c84fe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 20V, Positive-QTOF	splash10-014i-0000000900-04a205fd3d41641c84fe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol trisinapate 40V, Positive-QTOF	splash10-0166-0090900900-383512ee004d0826270e	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015227

KNApSAcK ID

Not Available

Chemspider ID

4476503

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317745

PDB ID

Not Available

ChEBI ID

168662

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
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Showing metabocard for Glycerol trisinapate (HMDB0036353)

MOL for HMDB0036353 (Glycerol trisinapate)

3D MOL for HMDB0036353 (Glycerol trisinapate)

3D SDF for HMDB0036353 (Glycerol trisinapate)

3D-SDF for HMDB0036353 (Glycerol trisinapate)

PDB for HMDB0036353 (Glycerol trisinapate)

3D PDB for HMDB0036353 (Glycerol trisinapate)

SMILES for HMDB0036353 (Glycerol trisinapate)

INCHI for HMDB0036353 (Glycerol trisinapate)

Structure for HMDB0036353 (Glycerol trisinapate)

3D Structure for HMDB0036353 (Glycerol trisinapate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra