precursor

Showing entry for Cyanidin 3-(sinapoyl)-glucoside-5-glucoside

Identification

PhytoHub ID
PHUB000496
Name
Cyanidin 3-(sinapoyl)-glucoside-5-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
817.725
Monoisotopic Mass
817.21857014
Chemical Formula
C38H41O20
IUPAC Name
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
InChI Key
OIMSOHQKVWQFBN-CQGDMFOASA-O
InChI Identifier
InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)44)3-6-28(43)53-14-27-31(46)33(48)35(50)38(58-27)56-25-12-18-21(54-36(25)16-4-5-19(41)20(42)9-16)10-17(40)11-22(18)55-37-34(49)32(47)30(45)26(13-39)57-37/h3-12,26-27,30-35,37-39,45-50H,13-14H2,1-2H3,(H3-,40,41,42,43,44)/p+1/t26-,27+,30-,31+,32+,33-,34-,35+,37-,38+/m1/s1
SMILES
COC1=CC(\C=C\C(=O)OC[C@@H]2O[C@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
2.26e-01 g/l
LogS (ALOGPS)
-3.58
LogP (ALOGPS)
2.01
Hydrogen Acceptors
19
Hydrogen Donors
11
Rotatable Bond Count
13
Polar Surface Area
317.34999999999997
Refractivity
202.87690000000003
Polarizability
78.54697757932408
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.6789468869085615
pKa (strongest acidic)
6.647201503078723
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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