U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C26H25O14
Molecular Weight 561.4683
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 1

SHOW SMILES / InChI
Structure of Malvidin 3-glucoside 4-pyruvic acid

SMILES

COC1=CC(=CC(OC)=C1O)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C4=C5C(OC(=C4)C(O)=O)=CC(O)=CC5=[O+]2

InChI

InChIKey=QVULQDHVHOUFCX-AQFMKAHKSA-O
InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)29)23-24(40-26-22(32)21(31)20(30)17(8-27)39-26)11-7-16(25(33)34)37-12-5-10(28)6-13(38-23)18(11)12/h3-7,17,20-22,26-27,30-32H,8H2,1-2H3,(H2-,28,29,33,34)/p+1/t17-,20-,21+,22-,26+/m1/s1

HIDE SMILES / InChI

Molecular Formula C26H25O14
Molecular Weight 561.4683
Charge 1
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:42:04 GMT 2023
Edited
by admin
on Sat Dec 16 18:42:04 GMT 2023
Record UNII
BN67QKC5VX
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Malvidin 3-glucoside 4-pyruvic acid
Common Name English
5-Carboxy-3-(β-D-glucopyranosyloxy)-8-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)pyrano[4,3,2-de]-1-benzopyrylium
Systematic Name English
Pyrano[4,3,2-de]-1-benzopyrylium, 5-carboxy-3-(β-D-glucopyranosyloxy)-8-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-
Systematic Name English
Code System Code Type Description
FDA UNII
BN67QKC5VX
Created by admin on Sat Dec 16 18:42:04 GMT 2023 , Edited by admin on Sat Dec 16 18:42:04 GMT 2023
PRIMARY
CAS
388089-38-1
Created by admin on Sat Dec 16 18:42:04 GMT 2023 , Edited by admin on Sat Dec 16 18:42:04 GMT 2023
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT
IONIC MOIETY