Structure Database (LMSD)

O HO HO O HO OH OH OH OH O HO HO HO OH + O OH OH O O O
Systematic Name
Cyanidin 3-(2G-glucosylrutinoside)
Synonyms
LM ID
LMPK12010125
Formula
C33H41O20
Exact Mass
Calculate m/z
757.219125
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)
MSUVUDCULKNUJL-CSOLLQHSSA-O
InChi (Click to copy)
InChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,30+,31+,32-,33+/m0/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](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)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
FL7AACGL0016
PubChem CID
101603500

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 628.60
Topological Polar Surface Area 335.88
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 20
logP 1.92
Molar Refractivity 179.63

Admin

Created at
-
Updated at
25th Sep 2021