precursor

Showing entry for 1-Sinapoyl-2-feruloylgentiobiose

Identification

PhytoHub ID
PHUB000516
Name
1-Sinapoyl-2-feruloylgentiobiose
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
724.665
Monoisotopic Mass
724.221464448
Chemical Formula
C33H40O18
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-3,5-dimethoxyphenyl)prop-2-enoate
InChI Key
QYKVHEQRAXPEEL-XVYDYJIPSA-N
InChI Identifier
InChI=1S/C33H40O18/c1-44-18-10-15(4-7-17(18)35)5-8-23(36)50-31-29(42)27(40)22(14-47-32-30(43)28(41)26(39)21(13-34)48-32)49-33(31)51-24(37)9-6-16-11-19(45-2)25(38)20(12-16)46-3/h4-12,21-22,26-35,38-43H,13-14H2,1-3H3/b8-5+,9-6+
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(OC)=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.70e-01 g/l
LogS (ALOGPS)
-3.29
LogP (ALOGPS)
0.88
Hydrogen Acceptors
16
Hydrogen Donors
8
Rotatable Bond Count
15
Polar Surface Area
269.81999999999994
Refractivity
170.82350000000005
Polarizability
72.80526935728417
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981083422322401
pKa (strongest acidic)
9.186297828852574
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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