precursor

Showing entry for Cyanidin 3-O-diglucoside-5-O-glucoside

Identification

PhytoHub ID
PHUB000501
Name
Cyanidin 3-O-diglucoside-5-O-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
773.669
Monoisotopic Mass
773.21348476
Chemical Formula
C33H41O21
IUPAC Name
3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
InChI Key
LOXRHOFBKUTJEZ-KVGMNMRRSA-O
InChI Identifier
InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27-,28+,30+,31-,32-,33+/m1/s1
SMILES
OC[C@@H]1O[C@H](O[C@@H]2[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)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
5.81e+00 g/l
LogS (ALOGPS)
-2.14
LogP (ALOGPS)
-0.63
Hydrogen Acceptors
21
Hydrogen Donors
14
Rotatable Bond Count
10
Polar Surface Area
351.74000000000007
Refractivity
180.81520000000003
Polarizability
73.04161370115082
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.678622844118399
pKa (strongest acidic)
6.648190543120489
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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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