Structure Database (LMSD)

Common Name
Cyanidin 3-(4''-malonyl-2''-glucuronosylglucoside)
Systematic Name
3,5,7,3',4'-Pentahydroxyflavylium 3-(4''-malonyl-2''-glucuronosylglucoside)
Synonyms
LM ID
LMPK12010149
Formula
C30H31O20
Exact Mass
Calculate m/z
711.140875
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/
Bellis perennis (#41492)
Magnoliopsida (#3398)
Three cyanidin 3-glucuronylglucosides from red flowers of Bellis perennis,
Phytochemistry, 1991

String Representations

InChiKey (Click to copy)
HGNJMFMOAOMZKL-XVBFHDPJSA-O
InChi (Click to copy)
InChI=1S/C30H30O20/c31-8-17-25(48-19(38)7-18(36)37)23(42)27(50-29-22(41)20(39)21(40)26(49-29)28(43)44)30(47-17)46-16-6-11-13(34)4-10(32)5-15(11)45-24(16)9-1-2-12(33)14(35)3-9/h1-6,17,20-23,25-27,29-31,39-42H,7-8H2,(H5-,32,33,34,35,36,37,43,44)/p+1/t17-,20+,21+,22-,23+,25-,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](OC(=O)CC(=O)O)[C@@H](CO)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0040
PubChem CID
101617546

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
18th Nov 2024