Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-acetylglucoside)-5-glucoside
Synonyms
LM ID
LMPK12010152
Formula
C29H33O17
Exact Mass
Calculate m/z
653.17178
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)
KNXOTRWWJGESBI-SOVXHDQISA-O
InChi (Click to copy)
InChI=1S/C29H32O17/c1-10(31)41-9-20-22(36)24(38)26(40)29(46-20)44-18-7-13-16(42-27(18)11-2-3-14(33)15(34)4-11)5-12(32)6-17(13)43-28-25(39)23(37)21(35)19(8-30)45-28/h2-7,19-26,28-30,35-40H,8-9H2,1H3,(H2-,32,33,34)/p+1/t19-,20-,21-,22-,23+,24+,25-,26-,28-,29-/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(C)=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
FL7AACGL0043
PubChem CID
14779717

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 542.75
Topological Polar Surface Area 280.96
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 1.86
Molar Refractivity 155.49

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Created at
-
Updated at
13th Dec 2021