precursor

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

Identification

PhytoHub ID
PHUB000495
Name
Cyanidin 3-(sinapoyl)-diglucoside-5-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
979.866
Monoisotopic Mass
979.271393562
Chemical Formula
C44H51O25
IUPAC Name
3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-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}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
KHCIHWRSUJQREL-HMBDQTPVSA-O
InChI Identifier
InChI=1S/C44H50O25/c1-60-24-7-16(8-25(61-2)31(24)51)3-6-30(50)62-15-29-34(54)36(56)39(59)43(68-29)69-41-37(57)33(53)28(14-46)67-44(41)65-26-12-19-22(63-40(26)17-4-5-20(48)21(49)9-17)10-18(47)11-23(19)64-42-38(58)35(55)32(52)27(13-45)66-42/h3-12,27-29,32-39,41-46,52-59H,13-15H2,1-2H3,(H3-,47,48,49,50,51)/p+1/t27-,28+,29+,32-,33+,34+,35+,36-,37-,38-,39+,41+,42-,43-,44+/m1/s1
SMILES
COC1=CC(\C=C\C(=O)OC[C@@H]2O[C@H](O[C@@H]3[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC(O)=C(O)C=C4)O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
6.64e-01 g/l
LogS (ALOGPS)
-3.18
LogP (ALOGPS)
1.29
Hydrogen Acceptors
24
Hydrogen Donors
14
Rotatable Bond Count
16
Polar Surface Area
396.50000000000006
Refractivity
235.29020000000008
Polarizability
94.01659368823928
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.6789468869085615
pKa (strongest acidic)
6.647198283294131
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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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