precursor

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

Identification

PhytoHub ID
PHUB000510
Name
1,2'-Disinapoyl-2-feruloylgentiobiose
Synonyms
Not Available
CAS Number
Not Available
Average Mass
930.8546
Monoisotopic Mass
930.279373284
Chemical Formula
C44H50O22
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-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-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
MOLSDFPDBSMILESInChI

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
93.6144309447621
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981084069384999
pKa (strongest acidic)
8.93360873977877
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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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