Structure Database (LMSD)

Systematic Name
Cyanidin 3,5-diglucoside (6'',6'''-malyl diester)
Synonyms
LM ID
LMPK12010207
Formula
C31H33O19
Exact Mass
Calculate m/z
709.16161
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
QFZHDMKCXNVVKG-PVYCLFTASA-O
InChi (Click to copy)
InChI=1S/C31H32O19/c32-11-4-16-12-6-18(28(46-16)10-1-2-13(33)14(34)3-10)48-31-27(42)24(39)22(37)19(49-31)8-44-21(36)7-15(35)29(43)45-9-20-23(38)25(40)26(41)30(50-20)47-17(12)5-11/h1-6,15,19-20,22-27,30-31,35,37-42H,7-9H2,(H2-,32,33,34)/p+1/t15?,19-,20-,22-,23-,24+,25+,26-,27-,30-,31-/m1/s1
SMILES (Click to copy)
C12O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C(CC(OC[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC5C(C6C=C(O)C(O)=CC=6)=[O+]C(=CC(O)=C1)C=2C=5)O4)=O)O)=O)O3

Other Databases

METABOLOMICS ID
FL7AACGL0098
PubChem CID
102438707

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 6
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 590.83
Topological Polar Surface Area 315.54
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 0.64
Molar Refractivity 164.33

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Created at
-
Updated at
13th Dec 2021