5-Deoxy-5-aminoshikimic acid

HCID 443636CAS 178948-66-8

基本情報

標準SMILES: N[C@@H]1CC(C(=O)O)=C[C@@H](O)[C@H]1O
InChIKey: GSAKPGCLECHWSP-PBXRRBTRSA-N
分子式: C7H11NO4
平均分子量: 173.17 g/mol
単同位体質量: 173.06880783

概要

5-Deoxy-5-aminoshikimic acid is an organonitrogen compound and an organooxygen compound. It is functionally related to a gamma-amino acid. It is a tautomer of a 5-deoxy-5-aminoshikimic acid zwitterion.

名称と識別子

優先名称: 5-Deoxy-5-aminoshikimic acid
IUPAC: (3R,4S,5R)-5-amino-3,4-dihydroxycyclohexene-1-carboxylic acid

名称と別名

Aminoshikimic acid5-Deoxy-5-aminoshikimic acidAminoshikimate178948-66-874Z3GVA58BUNII-74Z3GVA58B1-Cyclohexene-1-carboxylic acid, 5-amino-3,4-dihydroxy-, (3R,4S,5R)-C12121(3R,4S,5R)-5-Amino-3,4-dihydroxy-1-cyclohexene-1-carboxylic acid(3R,4S,5R)-5-Amino-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid1-Cyclohexene-1-carboxylic acid, 5-amino-3,4-dihydroxy-, (3R-(3alpha,4alpha,5beta))-AC1L9EY2

名称をさらに表示

SureCN2832851SCHEMBL2832851CHEBI:29490DTXSID70332123GSAKPGCLECHWSP-PBXRRBTRSA-NQ4746471(3R,4S,5R)-5-amino-3,4-dihydroxy-cyclohexene-1-carboxylic acid1-CYCLOHEXENE-1-CARBOXYLIC ACID, 5-AMINO-3,4-DIHYDROXY-, (3R-(3.ALPHA.,4.ALPHA.,5.BETA.))-

データベース識別子

CAS: 178948-66-8
PubChem CID: 443636
DTXSID: DTXSID70332123
ChEBI: CHEBI:29490
UNII: 74Z3GVA58B
Nikkaji: J2.054.722G

物性

構造計算による物性

XLogP: -4.3
極性表面積: 104 Å²
水素結合供与体数: 4
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 225