Identification

PhytoHub ID
PHUB000515
Name
1-Sinapoyl-2,2'-diferuloylgentiobiose
Synonyms
Not Available
CAS Number
Not Available
Average Mass
900.836
Monoisotopic Mass
900.268808566
Chemical Formula
C43H48O21
IUPAC Name
6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
InChI Key
JULNRMTUIWVSQY-BHTVJVQFSA-N
InChI Identifier
InChI=1S/C43H48O21/c1-55-26-15-21(5-10-24(26)45)7-12-32(47)62-40-38(53)36(51)30(19-44)60-42(40)59-20-31-37(52)39(54)41(63-33(48)13-8-22-6-11-25(46)27(16-22)56-2)43(61-31)64-34(49)14-9-23-17-28(57-3)35(50)29(18-23)58-4/h5-18,30-31,36-46,50-54H,19-20H2,1-4H3/b12-7+,13-8+,14-9+
SMILES
COC1=CC(\C=C\C(=O)OC2C(OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C(O)C2O)=CC=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
4.88e-02 g/l
LogS (ALOGPS)
-4.27
LogP (ALOGPS)
2.81
Hydrogen Acceptors
18
Hydrogen Donors
8
Rotatable Bond Count
20
Polar Surface Area
305.34999999999997
Refractivity
218.83530000000002
Polarizability
88.1350928070386
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981084069384999
pKa (strongest acidic)
9.104369865528588
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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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