precursor

Showing entry for 1,2,2'-Trisinapoylgentiobiose

Identification

PhytoHub ID
PHUB000508
Name
1,2,2'-Trisinapoylgentiobiose
Synonyms
Not Available
CAS Number
Not Available
Average Mass
960.8806
Monoisotopic Mass
960.28993797
Chemical Formula
C45H52O23
IUPAC Name
6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
InChI Key
HVHNDGOZMSAQDC-SRDSWEMOSA-N
InChI Identifier
InChI=1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H,19-20H2,1-6H3/b10-7+,11-8+,12-9+
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(OC)=C2)=CC(OC)=C1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
5.81e-02 g/l
LogS (ALOGPS)
-4.22
LogP (ALOGPS)
2.84
Hydrogen Acceptors
20
Hydrogen Donors
8
Rotatable Bond Count
22
Polar Surface Area
323.81000000000006
Refractivity
231.7617000000001
Polarizability
96.48824903266336
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981084069384999
pKa (strongest acidic)
8.811359787913212
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

No spectra information available

Food Sources

NameGroup
BroccoliVegetables, Cabbages PublicationsShow

Metabolism

No metabolism information available

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