Structure Database (LMSD)

O O HO OH O OH OH OH OH + O HO OH OH O OH
Systematic Name
Cyanidin 3-(2''-galloylglucoside)
Synonyms
LM ID
LMPK12010137
Formula
C28H25O15
Exact Mass
Calculate m/z
601.11935
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

String Representations

InChiKey (Click to copy)
WUJWGTHCPFBYPP-LIOZNDITSA-O
InChi (Click to copy)
InChI=1S/C28H24O15/c29-9-21-23(37)24(38)26(43-27(39)11-4-17(34)22(36)18(35)5-11)28(42-21)41-20-8-13-15(32)6-12(30)7-19(13)40-25(20)10-1-2-14(31)16(33)3-10/h1-8,21,23-24,26,28-29,37-38H,9H2,(H6-,30,31,32,33,34,35,36,39)/p+1/t21-,23-,24+,26-,28-/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](OC(C4C=C(O)C(O)=C(O)C=4)=O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL7AACGL0028
PubChem CID
44256742

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 489.05
Topological Polar Surface Area 260.43
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 3.08
Molar Refractivity 144.79

Admin

Created at
-
Updated at
9th Dec 2021