Standard Compound Records

Database Entry: cq_01507

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:L-Homocitrulline
Synonyms:L-Homocitrulline;1190-49-4;EINECS 214-722-0;Homocitrulline;L-Lysine, N(6)-(aminocarbonyl)-;NSC 27428;(2S)-2-amino-6-ureido-hexanoic acid;(2S)-2-amino-6-(aminocarbonylamino)hexanoic acid;(2S)-2-amino-6-(carbamoylamino)hexanoic acid;HMDB00679;;Homo-L-citrulline;N-e-Carbamyl-L-lysine;N6-carbamoyl-L-Lysine;N6-carbamoyl-Lysine;2-amino-6-carbamoylamino-hexanoic acid
Molecular Weight:189.2123
Formula:C7H15N3O3
CAS:1190-49-4
Isomeric SMILES:C(CCNC(=O)N)C[C@@H](C(=O)O)N
Canonical SMILES:C(CCNC(=O)N)CC(C(=O)O)N
InChI:InChI=1/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
Experimental Water Solubility:600 mg/mL [Hydrochloride, HMP experimental]
Predicted Water Solubility:12.4 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.12 [Predicted by ALOGPS]; -3.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02427
PubChem SID:207029
PubChem CID:65072
ChemIDplus:001190494
CHEBI:17443
HMDB:|HMDB00679|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00448 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00679||

HMDB_EXPERIMENTAL_HSQC: HMDB00679||

HMDB_PREDICTED_HNMR: HMDB00679 ||

HMDB_PREDICTED_CNMR: HMDB00679 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2272128,26,13,143333.3N_AN_AN_A
2C3282227,23,20,155555.8N_AN_AN_A
3C2262027,25,11,121120.6N_AN_AN_A
4C4231728,18,1766175.0N_AN_AN_A
5N201428,4,588N_AN_AN_AN_A
6C2251926,24,9,102229.2N_AN_AN_A
7O181223,11111N_AN_AN_AN_A
8O1711231211N_AN_AN_AN_A
9C2241825,21,7,84442.1N_AN_AN_A
10N211524,22,61010N_AN_AN_AN_A
11C4221621,19,1677162.5N_AN_AN_A
12N191322,2,399N_AN_AN_AN_A
13O1610221313N_AN_AN_AN_A
14H13827N_AN_A1.78N_AN_AN_A
15H14827N_AN_A1.78N_AN_AN_A
16H15928N_AN_A3.49N_AN_AN_A
17H11726N_AN_A1.29N_AN_AN_A
18H12726N_AN_A1.29N_AN_AN_A
19H9625N_AN_A1.55N_AN_AN_A
20H10625N_AN_A1.55N_AN_AN_A
21H7524N_AN_A3.16N_AN_AN_A
22H8524N_AN_A3.16N_AN_AN_A
23H4320N_AN_A8.81N_AN_AN_A
24H5320N_AN_A8.81N_AN_AN_A
25H1118N_AN_A12.35N_AN_AN_A
26H6421N_AN_A6.02N_AN_AN_A
27H2219N_AN_A6.2N_AN_AN_A
28H3219N_AN_A6.2N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00679||

C12N14 Mass data:189.111341363
C13N14 Mass data:196.134825228
C12N15 Mass data:192.102446043
C13N15 Mass data:199.125929908

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 3 A3
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: