Np mrd loader

Showing NP-Card for Glycerol trisinapate (NP0337031)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 08:58:14 UTC
Updated at2024-09-11 08:58:15 UTC
NP-MRD IDNP0337031
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlycerol trisinapate
DescriptionGlycerol trisinapate, also known as tri-O-sinapoylglycerol, 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. Glycerol trisinapate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Glycerol trisinapate has been detected, but not quantified in, root vegetables. This could make glycerol trisinapate a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337031 (Glycerol trisinapate)


  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
 36 29  2  0  0  0  0
 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
Download

3D MOL for NP0337031 (Glycerol trisinapate)

Download
3D SDF for NP0337031 (Glycerol trisinapate)

  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
 36 29  2  0  0  0  0
 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
> <DATABASE_ID>
NP0337031

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

Download
3D-SDF for NP0337031 (Glycerol trisinapate)
Download
PDB for NP0337031 (Glycerol trisinapate)
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

Download
3D PDB for NP0337031 (Glycerol trisinapate)
Download
SMILES for NP0337031 (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
Download
INCHI for NP0337031 (Glycerol trisinapate)
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+
Download
View in JSmol
Synonyms
ValueSource
Glycerol trisinapic acidGenerator
Tri-O-sinapoylglycerolHMDB
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 acidGenerator
Chemical FormulaC36H38O15
Average Mass710.6779 Da
Monoisotopic Mass710.22107 Da
IUPAC Name1,3-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 Name1,3-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 NumberNot 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 KeyFEUWBELGELLWPV-SRDSWEMOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassTriradylcglycerols  
Direct ParentTriacylglycerols  
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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.41ALOGPS
logP5.41ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)8.81ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area194.97 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity183.94 m³·mol⁻¹ChemAxon
Polarizability73.59 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0036353  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015227  
KNApSAcK IDNot Available
Chemspider ID4476503  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5317745  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References