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

Details

Stereochemistry ABSOLUTE
Molecular Formula C22H28O3
Molecular Weight 340.4567
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-HYDROXYMETHYL-1,2-DEHYDROETHISTERONE

SMILES

C#C[C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C(=C[C@]4(C)[C@@]3([H])CC[C@@]21C)CO)O

InChI

InChIKey=KVINKXWDTJUXKW-LHZXLZLDSA-N
InChI=1S/C22H28O3/c1-4-22(25)10-8-18-16-6-5-15-11-19(24)14(13-23)12-20(15,2)17(16)7-9-21(18,22)3/h1,11-12,16-18,23,25H,5-10,13H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1

HIDE SMILES / InChI

Molecular Formula C22H28O3
Molecular Weight 340.4567
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 09:19:18 UTC 2021
Edited
by admin
on Sat Jun 26 09:19:18 UTC 2021
Record UNII
M2U9M12FYT
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-HYDROXYMETHYL-1,2-DEHYDROETHISTERONE
Common Name English
.DELTA.1-2-HYDROXYMETHYLETHISTERONE
Systematic Name English
2-HYDROXYMETHYL-1,2-DEHYDROETHISTERONE, (-)-
Systematic Name English
PREGNA-1,4-DIEN-20-YN-3-ONE, 17-HYDROXY-2-(HYDROXYMETHYL)-, (17.ALPHA.)-
Systematic Name English
Code System Code Type Description
CAS
60142-08-7
Created by admin on Sat Jun 26 09:19:19 UTC 2021 , Edited by admin on Sat Jun 26 09:19:19 UTC 2021
PRIMARY
PUBCHEM
88101405
Created by admin on Sat Jun 26 09:19:19 UTC 2021 , Edited by admin on Sat Jun 26 09:19:19 UTC 2021
PRIMARY
FDA UNII
M2U9M12FYT
Created by admin on Sat Jun 26 09:19:19 UTC 2021 , Edited by admin on Sat Jun 26 09:19:19 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
3rd higest in plasma
PLASMA