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Details

Stereochemistry ABSOLUTE
Molecular Formula C6H10O3.C6H9N3O2
Molecular Weight 285.2964
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of HISTIDINE .ALPHA.-KETOISOCAPROATE

SMILES

CC(C)CC(=O)C(O)=O.N[C@@H](CC1=CNC=N1)C(O)=O

InChI

InChIKey=SEGLGXWKMQWPCB-JEDNCBNOSA-N
InChI=1S/C6H9N3O2.C6H10O3/c7-5(6(10)11)1-4-2-8-3-9-4;1-4(2)3-5(7)6(8)9/h2-3,5H,1,7H2,(H,8,9)(H,10,11);4H,3H2,1-2H3,(H,8,9)/t5-;/m0./s1

HIDE SMILES / InChI

Molecular Formula C6H10O3
Molecular Weight 130.1418
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C6H9N3O2
Molecular Weight 155.1546
Charge 0
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 15:02:04 UTC 2023
Edited
by admin
on Fri Dec 15 15:02:04 UTC 2023
Record UNII
4CO6A4A042
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
HISTIDINE .ALPHA.-KETOISOCAPROATE
Systematic Name English
L-HISTIDINE .ALPHA.-KETOISOCAPROATE
Systematic Name English
PENTANOIC ACID, 4-METHYL-2-OXO-, COMPD. WITH L-HISTIDINE (1:1)
Systematic Name English
L-HISTIDINE, 4-METHYL-2-OXOPENTANOATE
Systematic Name English
HISTIDINE, L-, 4-METHYL-2-OXOPENTANOATE
Systematic Name English
PENTANOIC ACID, 4-METHYL-2-OXO-, COMPD. WITH L-HISTIDINE
Common Name English
L-HISTIDINE, MONO(4-METHYL-2-OXOPENTANOATE)
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID70228658
Created by admin on Fri Dec 15 15:02:04 UTC 2023 , Edited by admin on Fri Dec 15 15:02:04 UTC 2023
PRIMARY
CAS
122252-28-2
Created by admin on Fri Dec 15 15:02:04 UTC 2023 , Edited by admin on Fri Dec 15 15:02:04 UTC 2023
NON-SPECIFIC STOICHIOMETRY
PUBCHEM
14406342
Created by admin on Fri Dec 15 15:02:04 UTC 2023 , Edited by admin on Fri Dec 15 15:02:04 UTC 2023
PRIMARY
CAS
78000-40-5
Created by admin on Fri Dec 15 15:02:04 UTC 2023 , Edited by admin on Fri Dec 15 15:02:04 UTC 2023
PRIMARY
ECHA (EC/EINECS)
278-816-3
Created by admin on Fri Dec 15 15:02:04 UTC 2023 , Edited by admin on Fri Dec 15 15:02:04 UTC 2023
PRIMARY
FDA UNII
4CO6A4A042
Created by admin on Fri Dec 15 15:02:04 UTC 2023 , Edited by admin on Fri Dec 15 15:02:04 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE