precursor

Showing entry for 1,2-Diferuloylgentiobiose

Identification

PhytoHub ID
PHUB000509
Name
1,2-Diferuloylgentiobiose
Synonyms
Not Available
CAS Number
Not Available
Average Mass
694.639
Monoisotopic Mass
694.210899764
Chemical Formula
C32H38O17
IUPAC Name
4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChI Key
DTGPXHDRUSYIIK-NXZHAISVSA-N
InChI Identifier
InChI=1S/C32H38O17/c1-43-19-11-15(3-7-17(19)34)5-9-23(36)48-30-28(41)26(39)22(14-45-31-29(42)27(40)25(38)21(13-33)46-31)47-32(30)49-24(37)10-6-16-4-8-18(35)20(12-16)44-2/h3-12,21-22,25-35,38-42H,13-14H2,1-2H3/b9-5+,10-6+
SMILES
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
4.19e-01 g/l
LogS (ALOGPS)
-3.22
LogP (ALOGPS)
0.82
Hydrogen Acceptors
15
Hydrogen Donors
8
Rotatable Bond Count
14
Polar Surface Area
260.59
Refractivity
164.36030000000002
Polarizability
67.16089611137508
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981083422322401
pKa (strongest acidic)
9.5652317815449
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

No spectra information available

Food Sources

NameGroup
BroccoliVegetables, Cabbages PublicationsShow

Metabolism

No metabolism information available

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