Structure Database (LMSD)

Systematic Name
Cyanidin 3,5,3'-triglucoside
Synonyms
LM ID
LMPK12010112
Formula
C33H41O21
Exact Mass
Calculate m/z
773.21404
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)
ZOEXTKFPTHFWDY-PQFOCHFESA-O
InChi (Click to copy)
InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)49-15-5-11(37)4-14-12(15)6-17(51-33-29(47)26(44)23(41)20(9-36)54-33)30(48-14)10-1-2-13(38)16(3-10)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-36,39-47H,7-9H2,(H-,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1
SMILES (Click to copy)
C1(O)C=C2[O+]=C(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC2=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=1

Other Databases

KEGG ID
C08629
CHEBI ID
28215
METABOLOMICS ID
FL7AACGL0003
PubChem CID
441681

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 637.39
Topological Polar Surface Area 356.11
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 21
logP 0.48
Molar Refractivity 181.72

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Created at
-
Updated at
24th Sep 2021