Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-malonylglucoside)-5-glucoside
Synonyms
LM ID
LMPK12010153
Formula
C30H33O19
Exact Mass
Calculate m/z
697.16161
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/
Dahlia pinnata (#101596)
Magnoliopsida (#3398)
Identification and distribution of malonated anthocyanins in plants of the compositae,
Phytochemistry, 1986

String Representations

InChiKey (Click to copy)
XBASGINDWROQJV-IEKHAQANSA-O
InChi (Click to copy)
InChI=1S/C30H32O19/c31-8-18-22(38)24(40)26(42)29(48-18)46-16-5-11(32)4-15-12(16)6-17(28(45-15)10-1-2-13(33)14(34)3-10)47-30-27(43)25(41)23(39)19(49-30)9-44-21(37)7-20(35)36/h1-6,18-19,22-27,29-31,38-43H,7-9H2,(H3-,32,33,34,35,36)/p+1/t18-,19-,22-,23-,24+,25+,26-,27-,29-,30-/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)CC(=O)O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0044
PubChem CID
101633441

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 574.99
Topological Polar Surface Area 318.26
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 1.31
Molar Refractivity 162.07

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Created at
-
Updated at
13th Dec 2021