Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-malonyl-2''-glucuronosylglucoside)
Synonyms
LM ID
LMPK12010150
Formula
C30H31O20
Exact Mass
Calculate m/z
711.140875
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)
QOHDMYMGZLODBT-HMYIHKNWSA-O
InChi (Click to copy)
InChI=1S/C30H30O20/c31-10-4-13(33)11-6-16(25(46-15(11)5-10)9-1-2-12(32)14(34)3-9)47-30-27(50-29-24(42)21(39)23(41)26(49-29)28(43)44)22(40)20(38)17(48-30)8-45-19(37)7-18(35)36/h1-6,17,20-24,26-27,29-30,38-42H,7-8H2,(H5-,31,32,33,34,35,36,43,44)/p+1/t17-,20-,21+,22+,23+,24-,26+,27-,29+,30-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O3)=CC=2C(O)=C1

Other Databases

KEGG ID
C16373
CHEBI ID
80479
METABOLOMICS ID
FL7AACGL0041
PubChem CID
23724737

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 581.14
Topological Polar Surface Area 335.33
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 20
logP 1.47
Molar Refractivity 162.03

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Created at
-
Updated at
20th Dec 2021