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

Details

Stereochemistry ABSOLUTE
Molecular Formula C28H33O17.Cl
Molecular Weight 677.004
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PETUNIDIN 3,5-DIGLUCOSIDE

SMILES

[Cl-].COC1=C(O)C(O)=CC(=C1)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C4C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC(O)=CC4=[O+]2

InChI

InChIKey=YRSDVHGZBOKELJ-DHXGRXBNSA-N
InChI=1S/C28H32O17.ClH/c1-40-15-3-9(2-12(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-13(41-26)4-10(31)5-14(11)42-27-24(38)22(36)20(34)17(7-29)44-27;/h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33);1H/t17-,18-,20-,21-,22+,23+,24-,25-,27-,28-;/m1./s1

HIDE SMILES / InChI

Approval Year

Name Type Language
PETUNIDIN 3,5-DIGLUCOSIDE
MI  
Common Name English
PETUNIN
Common Name English
2-(3,4-DIHYDROXY-5-METHOXYPHENYL)-3,5-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-1-BENZOPYRYLIUM CHLORIDE
Common Name English
PETUNIDIN 3,5-DIGLUCOSIDE [MI]
Common Name English
Code System Code Type Description
MERCK INDEX
m8575
Created by admin on Sat Dec 16 00:45:22 GMT 2023 , Edited by admin on Sat Dec 16 00:45:22 GMT 2023
PRIMARY Merck Index
FDA UNII
57JCR243MT
Created by admin on Sat Dec 16 00:45:22 GMT 2023 , Edited by admin on Sat Dec 16 00:45:22 GMT 2023
PRIMARY
CAS
25846-73-5
Created by admin on Sat Dec 16 00:45:22 GMT 2023 , Edited by admin on Sat Dec 16 00:45:22 GMT 2023
PRIMARY
PUBCHEM
71587075
Created by admin on Sat Dec 16 00:45:22 GMT 2023 , Edited by admin on Sat Dec 16 00:45:22 GMT 2023
PRIMARY