Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-malonylsophoroside)-5-glucoside
Synonyms
LM ID
LMPK12010174
Formula
C36H43O24
Exact Mass
Calculate m/z
859.214435
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/

String Representations

InChiKey (Click to copy)
ASCBTZBIOSPIRQ-DTYOCLMRSA-O
InChi (Click to copy)
InChI=1S/C36H42O24/c37-8-19-24(45)27(48)30(51)34(57-19)55-17-5-12(39)4-16-13(17)6-18(32(54-16)11-1-2-14(40)15(41)3-11)56-36-33(60-35-31(52)28(49)25(46)20(9-38)58-35)29(50)26(47)21(59-36)10-53-23(44)7-22(42)43/h1-6,19-21,24-31,33-38,45-52H,7-10H2,(H3-,39,40,41,42,43)/p+1/t19-,20-,21-,24-,25-,26-,27+,28+,29+,30-,31-,33-,34-,35+,36-/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]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[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

CHEBI ID
191595
METABOLOMICS ID
FL7AACGL0065
PubChem CID
126455742

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 6
Aromatic Rings 3
Rotatable Bonds 14
Van der Waals Molecular Volume 710.38
Topological Polar Surface Area 399.48
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 24
logP 0.86
Molar Refractivity 197.75

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Created at
-
Updated at
9th Dec 2021