Structure Database (LMSD)

Common Name
Bisdemalonylsalvianin
Systematic Name
3,5,7,4'-Tetrahydroxyflavylium 3-(6"-p-caffeylglucoside)-5-glucoside
Synonyms
LM ID
LMPK12010042
Formula
C36H37O18
Exact Mass
Calculate m/z
757.197995
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)
Structure of anthocyanins in scarlet, purple, and blue flowers of Salvia,
Tetrahedron Letts, 1989

String Representations

InChiKey (Click to copy)
MLLMLJXCGLXOIJ-AQAMAIGXSA-O
InChi (Click to copy)
InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=C(O)C(O)=CC=4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

KEGG ID
C12640
CHEBI ID
31966
METABOLOMICS ID
FL7AAAGL0028
PubChem CID
5282161

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 638.82
Topological Polar Surface Area 301.19
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 3.26
Molar Refractivity 186.96

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Created at
-
Updated at
18th Nov 2024