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Details

Stereochemistry RACEMIC
Molecular Formula C6H10O3.C6H9N3O2
Molecular Weight 285.2964
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

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

SMILES

CC(C)CC(=O)C(O)=O.NC(CC1=CNC=N1)C(O)=O

InChI

InChIKey=SEGLGXWKMQWPCB-UHFFFAOYSA-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)

HIDE SMILES / InChI

Molecular Formula C6H9N3O2
Molecular Weight 155.1546
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Molecular Formula C6H10O3
Molecular Weight 130.1418
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
83C9B9O59I
Record Status Validated (UNII)
Record Version