Structure Database (LMSD)

Systematic Name
Malvidin 3-(6''-acetylglucoside)
Synonyms
LM ID
LMPK12010381
Formula
C25H27O13
Exact Mass
Calculate m/z
535.14517
Status
Curated
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)
WGYWEDJQQFKGID-FGBFUVBKSA-O
InChi (Click to copy)
InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1/t19-,21-,22+,23-,25-/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(=O)C)O3)=CC=2C(O)=C1

Other Databases

CHEBI ID
75689
METABOLOMICS ID
FL7AAIGL0010
PubChem CID
72193646

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 450.75
Topological Polar Surface Area 197.97
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 2.98
Molar Refractivity 131.15

Admin

Created at
-
Updated at
13th Dec 2021