Standard Compound Records

Database Entry: cq_03617

2D-Structure

3D-Structure

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Basic Information

Name:D-Histidine;(R)-alpha-Amino-1H-imidazole-4-propionic acid
Synonyms:D-Histidine;(R)-alpha-Amino-1H-imidazole-4-propionic acid;351-50-8;D-Histidine hydrochloride monohydrate;EINECS 206-513-8;(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid
Molecular Weight:155.15456
Formula:C6H9N3O2
CAS:351-50-8
Isomeric SMILES:C1=C(NC=N1)C[C@H](C(=O)O)N
Canonical SMILES:C1=C(NC=N1)CC(C(=O)O)N
InChI:InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:61.77 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.09 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06419
PubChem SID:213264
PubChem CID:71083
ChemIDplus:000351508
CHEBI:27947
HMDB:
PDB Component ID:|DHI|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3161418,12,622119.5N_AN_A116.9
2C3151314,12,533135.5N_AN_A136.0
3C2191718,20,7,81132.0N_AN_A27.8
4C4181616,19,1444133.5N_AN_A131.5
5C3201819,17,13,95556.4N_AN_A54.7
6C4171520,11,1066175.0N_AN_A173.7
7N131120,2,377N_AN_AN_AN_A
8N141215,18,499N_AN_AN_AN_A
9N121016,1588N_AN_AN_AN_A
10O11917,11010N_AN_AN_AN_A
11O108171110N_AN_AN_AN_A
12H7619N_AN_A2.915N_AN_AN_A
13H8619N_AN_A3.165N_AN_AN_A
14H9720N_AN_A3.88N_AN_AN_A
15H6516N_AN_A7.66N_AN_AN_A
16H5415N_AN_A8.73N_AN_AN_A
17H2213N_AN_A8.81N_AN_AN_A
18H3213N_AN_A8.81N_AN_AN_A
19H4314N_AN_A13.4N_AN_AN_A
20H1111N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:155.069476549
C13N14 Mass data:161.089605576
C12N15 Mass data:158.060581228
C13N15 Mass data:164.080710255

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;pdb
Similar Structure:|cq_00099||cq_00519|
Comments: