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

Details

Stereochemistry ABSOLUTE
Molecular Formula C42H47O23
Molecular Weight 919.8088
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 1
Charge 1

SHOW SMILES / InChI
Structure of CYANIDIN 3-XYLOSYL(FERULOYLGLUCOSYL)GALACTOSIDE

SMILES

[H][C@@]7(O[C@H]1[C@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C4=CC(O)=C(O)C=C4)O[C@H](CO[C@@H]5O[C@H](COC(=O)\C=C\C6=CC=C(O)C(OC)=C6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H]1O)OC[C@@H](O)[C@H](O)[C@H]7O

InChI

InChIKey=MUQNMJSHMPEZCV-JHCRVGSQSA-O
InChI=1S/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,48,50-56H,13-15H2,1H3,(H4-,43,44,45,46,47,49)/p+1/t24-,28-,29-,31+,32-,33+,34+,35+,36-,37-,39-,40-,41+,42-/m1/s1

HIDE SMILES / InChI

Molecular Formula C42H46O23
Molecular Weight 918.8008
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 14
E/Z Centers 2
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 02:07:44 GMT 2023
Edited
by admin
on Sat Dec 16 02:07:44 GMT 2023
Record UNII
9O2Q20ZHT0
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CYANIDIN 3-XYLOSYL(FERULOYLGLUCOSYL)GALACTOSIDE
Common Name English
1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-((O-6-O-((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-1-OXO-2-PROPEN-1-YL)-.BETA.-D-GLUCOPYRANOSYL-(1->6)-O-(.BETA.-D-XYLOPYRANOSYL-(1->2))-.BETA.-D-GALACTOPYRANOSYL)OXY)-
Common Name English
Code System Code Type Description
CAS
142561-99-7
Created by admin on Sat Dec 16 02:07:44 GMT 2023 , Edited by admin on Sat Dec 16 02:07:44 GMT 2023
PRIMARY
EPA CompTox
DTXSID70162083
Created by admin on Sat Dec 16 02:07:44 GMT 2023 , Edited by admin on Sat Dec 16 02:07:44 GMT 2023
PRIMARY
PUBCHEM
56776253
Created by admin on Sat Dec 16 02:07:44 GMT 2023 , Edited by admin on Sat Dec 16 02:07:44 GMT 2023
PRIMARY
FDA UNII
9O2Q20ZHT0
Created by admin on Sat Dec 16 02:07:44 GMT 2023 , Edited by admin on Sat Dec 16 02:07:44 GMT 2023
PRIMARY