Structure Database (LMSD)

Systematic Name
Malvidin 3-(6''-p-coumarylglucoside)
Synonyms
LM ID
LMPK12010383
Formula
C32H31O14
Exact Mass
Calculate m/z
639.171385
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)
HXQOVGDXCHFLOP-KWNZYCHBSA-O
InChi (Click to copy)
InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1/t25-,28-,29+,30-,32-/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=C/C4C=CC(O)=CC=4)=O)O3)=CC=2C(O)=C1

Other Databases

CHEBI ID
75693
METABOLOMICS ID
FL7AAIGL0012
PubChem CID
72193651

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 546.82
Topological Polar Surface Area 218.20
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 4.38
Molar Refractivity 162.61

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Created at
-
Updated at
13th Dec 2021