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

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
BroccoliVegetables, Cabbages PublicationsShow

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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