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Details

Stereochemistry ABSOLUTE
Molecular Formula 2C6H9O3.Ca
Molecular Weight 298.346
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CALCIUM 3-METHYL-2-OXO-PENTANOATE, (3S)-

SMILES

[Ca++].CC[C@H](C)C(=O)C([O-])=O.CC[C@H](C)C(=O)C([O-])=O

InChI

InChIKey=PTFSVYLXDCGPFY-SCGRZTRASA-L
InChI=1S/2C6H10O3.Ca/c2*1-3-4(2)5(7)6(8)9;/h2*4H,3H2,1-2H3,(H,8,9);/q;;+2/p-2/t2*4-;/m00./s1

HIDE SMILES / InChI

Molecular Formula Ca
Molecular Weight 40.078
Charge 2
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C6H9O3
Molecular Weight 129.1339
Charge -1
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 19:25:38 GMT 2023
Edited
by admin
on Fri Dec 15 19:25:38 GMT 2023
Record UNII
85RJ2N890T
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CALCIUM 3-METHYL-2-OXO-PENTANOATE, (3S)-
Common Name English
ALPHA-KETO-ISOLEUCINE CALCIUM SALT
Common Name English
PENTANOIC ACID, 3-METHYL-2-OXO-, CALCIUM SALT, (S)-
Common Name English
Alpha-keto-isoleucine calcium [WHO-DD]
Common Name English
KETO-ISOLEUCINE CALCIUM
Systematic Name English
.ALPHA.-KETO-ISOLEUCINE CALCIUM SALT
Common Name English
CALCIUM 3-METHYL-2-OXOVALERATE, (3S)-
Common Name English
51828-96-7
Code English
Code System Code Type Description
SMS_ID
100000088160
Created by admin on Fri Dec 15 19:25:38 GMT 2023 , Edited by admin on Fri Dec 15 19:25:38 GMT 2023
PRIMARY
FDA UNII
85RJ2N890T
Created by admin on Fri Dec 15 19:25:38 GMT 2023 , Edited by admin on Fri Dec 15 19:25:38 GMT 2023
PRIMARY
ECHA (EC/EINECS)
257-458-1
Created by admin on Fri Dec 15 19:25:38 GMT 2023 , Edited by admin on Fri Dec 15 19:25:38 GMT 2023
PRIMARY
EPA CompTox
DTXSID20199788
Created by admin on Fri Dec 15 19:25:38 GMT 2023 , Edited by admin on Fri Dec 15 19:25:38 GMT 2023
PRIMARY
PUBCHEM
21149466
Created by admin on Fri Dec 15 19:25:38 GMT 2023 , Edited by admin on Fri Dec 15 19:25:38 GMT 2023
PRIMARY
CAS
51828-96-7
Created by admin on Fri Dec 15 19:25:38 GMT 2023 , Edited by admin on Fri Dec 15 19:25:38 GMT 2023
PRIMARY
EVMPD
SUB22988
Created by admin on Fri Dec 15 19:25:38 GMT 2023 , Edited by admin on Fri Dec 15 19:25:38 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE