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

Details

Stereochemistry ABSOLUTE
Molecular Formula C20H31NO6
Molecular Weight 381.464
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of MYOSCORPINE

SMILES

C/C(/[H])=C(\C)/C(=O)O[C@]1([H])CCN2CC=C(COC(=O)[C@](C(C)C)([C@@]([H])(C)O)O)[C@]12[H]

InChI

InChIKey=MVWPTZQHBOWRTF-MVEITQORSA-N
InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16-,17-,20+/m1/s1

HIDE SMILES / InChI

Molecular Formula C20H31NO6
Molecular Weight 381.464
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 07:48:17 UTC 2021
Edited
by admin
on Sat Jun 26 07:48:17 UTC 2021
Record UNII
755V48P1HV
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
MYOSCORPINE
Common Name English
2-BUTENOIC ACID, 2-METHYL-, 7-((2,3-DIHYDROXY-2-(1-METHYLETHYL)-1-OXOBUTOXY)METHYL)-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZIN-1-YL ESTER, (1R-(1.ALPHA.(E),7(2S*,3R*),7A.BETA.))-
Systematic Name English
7-TIGLOYLINTERMEDINE
Common Name English
Code System Code Type Description
CAS
82535-76-0
Created by admin on Sat Jun 26 07:48:17 UTC 2021 , Edited by admin on Sat Jun 26 07:48:17 UTC 2021
PRIMARY
EPA CompTox
82535-76-0
Created by admin on Sat Jun 26 07:48:17 UTC 2021 , Edited by admin on Sat Jun 26 07:48:17 UTC 2021
PRIMARY
FDA UNII
755V48P1HV
Created by admin on Sat Jun 26 07:48:17 UTC 2021 , Edited by admin on Sat Jun 26 07:48:17 UTC 2021
PRIMARY
PUBCHEM
6440700
Created by admin on Sat Jun 26 07:48:17 UTC 2021 , Edited by admin on Sat Jun 26 07:48:17 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> CONSTITUENT ALWAYS PRESENT
PARENT -> CONSTITUENT ALWAYS PRESENT