Structure Database (LMSD)

Systematic Name
Cyanidin 3-(3''-malonylglucoside)
Synonyms
LM ID
LMPK12010134
Formula
C24H23O14
Exact Mass
Calculate m/z
535.108786
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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/
Allium victorialis (#88845)
Magnoliopsida (#3398)
Anthocyanins with an unusual acylation pattern from stem of Allium victorialis,
Phytochemistry, 1995

String Representations

InChiKey (Click to copy)
AWPCCUSBXWEBBS-FYFHWUFJSA-O
InChi (Click to copy)
InChI=1S/C24H22O14/c25-8-17-20(33)23(38-19(32)7-18(30)31)21(34)24(37-17)36-16-6-11-13(28)4-10(26)5-15(11)35-22(16)9-1-2-12(27)14(29)3-9/h1-6,17,20-21,23-25,33-34H,7-8H2,(H4-,26,27,28,29,30,31)/p+1/t17-,20-,21-,23+,24-/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](OC(CC(=O)O)=O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0025
PubChem CID
102445481

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 439.60
Topological Polar Surface Area 237.04
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.12
Molar Refractivity 126.29

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Created at
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Updated at
9th Dec 2021