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

Details

Stereochemistry ABSOLUTE
Molecular Formula C29H42O10
Molecular Weight 550.6378
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ADONITOXIN

SMILES

[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@@H](O)C[C@]34O)C5=CC(=O)OC5)[C@]1(CC[C@@H](C2)O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C=O

InChI

InChIKey=ARANEVHRNOGYRH-BBNLJEPRSA-N
InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1

HIDE SMILES / InChI

Molecular Formula C29H42O10
Molecular Weight 550.6378
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 14
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 08:19:54 GMT 2023
Edited
by admin
on Sat Dec 16 08:19:54 GMT 2023
Record UNII
HQ20654884
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ADONITOXIN
MI  
Common Name English
ADONITOXIN [MI]
Common Name English
(3.BETA.,5.BETA.,16.BETA.)-3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-14,16-DIHYDROXY-19-OXOCARD-20(22)-ENOLIDE
Systematic Name English
CARD-20(22)-ENOLIDE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-14,16-DIHYDROXY-19-OXO-, (3.BETA.,5.BETA.,16.BETA.)-
Systematic Name English
Code System Code Type Description
CAS
17651-61-5
Created by admin on Sat Dec 16 08:19:54 GMT 2023 , Edited by admin on Sat Dec 16 08:19:54 GMT 2023
PRIMARY
EPA CompTox
DTXSID10938805
Created by admin on Sat Dec 16 08:19:54 GMT 2023 , Edited by admin on Sat Dec 16 08:19:54 GMT 2023
PRIMARY
FDA UNII
HQ20654884
Created by admin on Sat Dec 16 08:19:54 GMT 2023 , Edited by admin on Sat Dec 16 08:19:54 GMT 2023
PRIMARY
ECHA (EC/EINECS)
241-632-9
Created by admin on Sat Dec 16 08:19:54 GMT 2023 , Edited by admin on Sat Dec 16 08:19:54 GMT 2023
PRIMARY
MERCK INDEX
m1428
Created by admin on Sat Dec 16 08:19:54 GMT 2023 , Edited by admin on Sat Dec 16 08:19:54 GMT 2023
PRIMARY Merck Index
CHEBI
28930
Created by admin on Sat Dec 16 08:19:54 GMT 2023 , Edited by admin on Sat Dec 16 08:19:54 GMT 2023
PRIMARY
PUBCHEM
441838
Created by admin on Sat Dec 16 08:19:54 GMT 2023 , Edited by admin on Sat Dec 16 08:19:54 GMT 2023
PRIMARY