Marvin  11070516142D          

 10 10  0  0  1  0            999 V2000
   11.3277   -4.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6133   -5.2172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8988   -4.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6133   -6.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1842   -5.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3995   -4.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149   -5.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4001   -6.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1847   -6.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0422   -5.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
M  END
> <ID>
CHEBI:16255

> <NAME>
L-histidinol

> <DEFINITION>
An amino alcohol that is propanol substituted by 1H-imidazol-4-yl group at position 3 and an amino group at position 2 (the 2S stereoisomer).

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6241; CHEBI:13118; CHEBI:21326

> <SYNONYM>
L-Histidinol; 4-[(S)-2-amino-3-hydroxypropyl]imidazole

> <IUPAC_NAME>
(2S)-2-amino-3-(1H-imidazol-4-yl)propan-1-ol

> <FORMULA>
C6H11N3O

> <MASS>
141.17116

> <MONOISOTOPIC_MASS>
141.09021

> <CHARGE>
0

> <SMILES>
N[C@H](CO)Cc1c[nH]cn1

> <INCHI>
InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1

> <INCHIKEY>
ZQISRDCJNBUVMM-YFKPBYRVSA-N

> <CAS_REGISTRY_NUMBER>
4836-52-6

> <REAXYS_REGISTRY_NUMBER>
81955

> <CHEMIDPLUS>
4836-52-6

> <DRUGBANK_ACCESSION>
DB03811

> <KEGG_COMPOUND_ACCESSION>
C00860

> <KNAPSACK_ACCESSION>
C00007479

> <METACYC_ACCESSION>
HISTIDINOL

> <PUBMED_CITATION>
1617631; 1768057; 21573440; 2292205; 2405251; 7042909; 8297120; 885850; 9042234; 9778369

$$$$