Identification

PhytoHub ID
PHUB000507
Name
1,2,2'-Triferuloylgentiobiose
Synonyms
Not Available
CAS Number
Not Available
Average Mass
870.81
Monoisotopic Mass
870.258243881
Chemical Formula
C42H46O20
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-methoxyphenyl)prop-2-enoate
InChI Key
KHUQBGCNTVZZRF-ZOWBABNGSA-N
InChI Identifier
InChI=1S/C42H46O20/c1-54-27-16-21(4-10-24(27)44)7-13-32(47)60-39-37(52)35(50)30(19-43)58-41(39)57-20-31-36(51)38(53)40(61-33(48)14-8-22-5-11-25(45)28(17-22)55-2)42(59-31)62-34(49)15-9-23-6-12-26(46)29(18-23)56-3/h4-18,30-31,35-46,50-53H,19-20H2,1-3H3/b13-7+,14-8+,15-9+
SMILES
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C(O)C(O)C2OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
4.53e-02 g/l
LogS (ALOGPS)
-4.28
LogP (ALOGPS)
2.76
Hydrogen Acceptors
17
Hydrogen Donors
8
Rotatable Bond Count
19
Polar Surface Area
296.12
Refractivity
212.37210000000002
Polarizability
85.59352052840691
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981084069384999
pKa (strongest acidic)
9.3900653589517
FreewebChemaxon powered

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

Back