Structure Database (LMSD)

Common Name
Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside)
Systematic Name
3,5,7,3',4'-Pentahydroxyflavylium 3-(6''-p-coumarylglucoside) -5-4''',6'''-dimalonylglucoside)
Synonyms
LM ID
LMPK12010165
Formula
C42H41O24
Exact Mass
Calculate m/z
929.198785
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/
Salvia splendens (#180675)
Magnoliopsida (#3398)
Dimalonated anthocyanins from the flowers of Salvia splendens and S. coccinea,
Phytochemistry, 1987

String Representations

InChiKey (Click to copy)
JJJMVXFRCMSVEA-QBMVVDGVSA-O
InChi (Click to copy)
InChI=1S/C42H40O24/c43-19-5-1-17(2-6-19)3-8-31(51)59-15-27-34(54)35(55)37(57)41(64-27)63-26-12-21-24(61-39(26)18-4-7-22(45)23(46)9-18)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/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](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=CC(O)=CC=4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(=O)CC(O)=O)[C@@H](COC(=O)CC(O)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0056
PubChem CID
101633439

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 6
Aromatic Rings 4
Rotatable Bonds 19
Van der Waals Molecular Volume 784.80
Topological Polar Surface Area 387.93
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 24
logP 3.31
Molar Refractivity 219.21

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Created at
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Updated at
2nd Dec 2024