precursor

Showing entry for 1,2'-Disinapoyl-2-feruloylgentiobiose

Identification

PhytoHub ID
PHUB000510
Name
1,2'-Disinapoyl-2-feruloylgentiobiose
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
930.862
Monoisotopic Mass
930.27937325
Chemical Formula
C44H50O22
IUPAC Name
2-[(3,4-dihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
InChI Key
AZUSMVXIHUPOCX-UQYOVKQCSA-N
InChI Identifier
InChI=1S/C44H50O22/c1-56-25-14-21(6-10-24(25)46)7-11-32(47)65-42-40(55)38(53)31(63-44(42)66-34(49)13-9-23-17-28(59-4)36(51)29(18-23)60-5)20-61-43-41(39(54)37(52)30(19-45)62-43)64-33(48)12-8-22-15-26(57-2)35(50)27(16-22)58-3/h6-18,30-31,37-46,50-55H,19-20H2,1-5H3/b11-7+,12-8+,13-9+
SMILES
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)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)
5.27e-02 g/l
LogS (ALOGPS)
-4.25
LogP (ALOGPS)
2.79
Hydrogen Acceptors
19
Hydrogen Donors
8
Rotatable Bond Count
21
Polar Surface Area
314.58000000000004
Refractivity
225.2985000000001
Polarizability
93.61443094476209
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981084069384999
pKa (strongest acidic)
8.93360873977877
Number of Rings
5
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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