Structure Database (LMSD)

HO OH OH O O O HO HO OH O O HO + O HO OH O O O
Systematic Name
Malvidin 3-(6''-acetylglucoside)-5-glucoside
Synonyms
LM ID
LMPK12010387
Formula
C31H37O18
Exact Mass
Calculate m/z
697.197995
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
CXOWDWWWNNFRII-IOUFFHECSA-O
InChi (Click to copy)
InChI=1S/C31H36O18/c1-11(33)44-10-21-24(37)26(39)28(41)31(49-21)47-19-8-14-15(45-29(19)12-4-17(42-2)22(35)18(5-12)43-3)6-13(34)7-16(14)46-30-27(40)25(38)23(36)20(9-32)48-30/h4-8,20-21,23-28,30-32,36-41H,9-10H2,1-3H3,(H-,34,35)/p+1/t20-,21-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL7AAIGL0016
PubChem CID
101918997

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 586.14
Topological Polar Surface Area 279.19
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 2.17
Molar Refractivity 166.93

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Created at
-
Updated at
13th Dec 2021