precursor

Showing entry for 1,2-Disinapoylgentiobiose

Identification

PhytoHub ID
PHUB000511
Name
1,2-Disinapoylgentiobiose
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
754.691
Monoisotopic Mass
754.232029132
Chemical Formula
C34H42O19
IUPAC Name
4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
InChI Key
MBGNTECDWBKCKH-KQQUZDAGSA-N
InChI Identifier
InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)28(41)22(14-49-33-31(44)29(42)27(40)21(13-35)50-33)51-34(32)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5+,8-6+
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(OC)=C2)=CC(OC)=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.36e-01 g/l
LogS (ALOGPS)
-3.35
LogP (ALOGPS)
0.89
Hydrogen Acceptors
17
Hydrogen Donors
8
Rotatable Bond Count
16
Polar Surface Area
279.04999999999995
Refractivity
177.28670000000005
Polarizability
75.61540215438458
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981083422322401
pKa (strongest acidic)
8.987170695214031
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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