Structure Database (LMSD)

Systematic Name
Malvidin 3-O-(6-O-(4-O-malonyl-α-rhamnopyranosyl)-β-glucopyranoside
Synonyms
LM ID
LMPK12010401
Formula
C32H37O19
Exact Mass
Calculate m/z
725.19291
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/

String Representations

InChiKey (Click to copy)
SWOZHJRGJSGUJO-WHZCUQESSA-O
InChi (Click to copy)
InChI=1S/C32H36O19/c1-11-29(51-22(37)9-21(35)36)26(41)28(43)31(47-11)46-10-20-24(39)25(40)27(42)32(50-20)49-19-8-14-15(34)6-13(33)7-16(14)48-30(19)12-4-17(44-2)23(38)18(5-12)45-3/h4-8,11,20,24-29,31-32,39-43H,9-10H2,1-3H3,(H3-,33,34,35,36,38)/p+1/t11-,20+,24+,25-,26-,27+,28+,29-,31+,32+/m0/s1
SMILES (Click to copy)
C1(O)=CC(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(CC(=O)O)=O)[C@H](C)O4)O3)=CC1=2

Other Databases

METABOLOMICS ID
FL7AAIGL0030
PubChem CID
101740989

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 5
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 609.59
Topological Polar Surface Area 296.26
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 19
logP 2.72
Molar Refractivity 171.51

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Created at
-
Updated at
20th Dec 2021