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
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
External Links
No external links
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Broccoli | Vegetables, Cabbages | Publications | Show |
Metabolism
No metabolism information available