Structure Database (LMSD)

Systematic Name
Malvidin 3-O-(6-O-(Z)-p-coumalonyl-β-glucopyranoside)-5-O-β-glucopyranoside
Synonyms
LM ID
LMPK12010402
Formula
C38H41O19
Exact Mass
Calculate m/z
801.22421
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/
Oxalis triangularis (#519208)
Magnoliopsida (#3398)
Acylated anthocyanins from leaves of Oxalis triangularis.,
Phytochemistry, 2005
Pubmed ID: 15921712

String Representations

InChiKey (Click to copy)
KGEHZUCHEKVXEU-YGNBPFPGSA-O
InChi (Click to copy)
InChI=1S/C38H40O19/c1-50-23-9-17(10-24(51-2)29(23)43)36-25(13-20-21(53-36)11-19(41)12-22(20)54-37-34(48)32(46)30(44)26(14-39)56-37)55-38-35(49)33(47)31(45)27(57-38)15-52-28(42)8-5-16-3-6-18(40)7-4-16/h3-13,26-27,30-35,37-39,44-49H,14-15H2,1-2H3,(H2-,40,41,42,43)/p+1/t26?,27-,30-,31-,32+,33?,34?,35?,37-,38-/m1/s1
SMILES (Click to copy)
C1(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=CC(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@@H]3O[C@H](COC(/C=C\C4C=CC(O)=CC=4)=O)[C@@H](O)C(O)C3O)=CC1=2

Other Databases

METABOLOMICS ID
FL7AAIGL0031
PubChem CID
44257007

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 6
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 682.21
Topological Polar Surface Area 299.42
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 3.57
Molar Refractivity 198.39

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Created at
-
Updated at
28th Nov 2024