Structure Database (LMSD)

HO HO OH OH O O HO OH O HO HO HO OH + O OH OH O OH O O
Systematic Name
Cyanidin 3-O-β-rutinoside-7-O-β-glucoside
Synonyms
LM ID
LMPK12010201
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)
YSYVNABMYLOVHC-HWKLKBEVSA-O
InChi (Click to copy)
InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-15(36)5-12(49-32-28(45)25(42)22(39)19(8-34)52-32)6-17(13)50-30(18)11-2-3-14(35)16(37)4-11/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/p+1/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1
SMILES (Click to copy)
C1(O)=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=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](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC1=2

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL7AACGL0092
PubChem CID
25087682

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 1.57
Molar Refractivity 179.72

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Created at
-
Updated at
24th Sep 2021