Standard Compound Records

Database Entry: cq_10735

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Leucinic acid
Synonyms:Leucic acid (6CI);Valeric acid, 2-hydroxy- 4-methyl-;(?-a-Hydroxyisocaproic acid;(?-2-Hydroxyisocaproic acid;(?-2-Hydroxyisohexanoic acid;(?-Leucic acid;(?-Leucinic acid;a-Hydroxy-iso-caproic acid;a-Hydroxyisocaproic acid;2-Hydroxy-4-methylpentanoic acid;2-Hydroxy-4-methylvaleric acid;2-Hydroxyisocaproic acid;2-Hydroxyisohexanoic acid;DL- a-Hydroxyisocaproic acid;DL-2-Hydroxy- 4-methylpentanoic acid;DL-2-Hydroxyisocaproic acid;DL-Leucic acid;(?)-a-Hydroxyisocaproic acid;(?)-2-Hydroxyisocaproic acid;(?)-2-Hydroxyisohexanoic acid;(?)-Leucic acid;(?)-Leucinic acid;2-hydroxy-4-methyl-pentanoic acid;10303-64-7;26671-68-1;498-36-2;54641-21-3;DL-2-Hydroxy-4-methylvaleric acid;EINECS 207-860-8;EINECS 233-677-8;Pentanoic acid, 2-hydroxy-4-methyl-;alpha-Hydroxyisocaproic acid;HMDB00665;
Molecular Weight:132.15768
Formula:C6H12O3
CAS:498-36-2;10303-64-7;26671-68-1;54641-21-3
Isomeric SMILES:CC(C)CC(C(=O)O)O
Canonical SMILES:CC(C)CC(C(=O)O)O
InChI:InChI=1/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1
Experimental Water Solubility:886 mg/mL [HMP experimental]
Predicted Water Solubility:129 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.50 [Predicted by ALOGPS]; 0.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:669697
PubChem CID:92779
ChemIDplus:000498362
CHEBI:
HMDB:|HMDB00665|
PDB Component ID:|1LU||OLE|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00455 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00665||

HMDB_EXPERIMENTAL_HSQC: HMDB00665||

HMDB_PREDICTED_HNMR: HMDB00665 ||

HMDB_PREDICTED_CNMR: HMDB00665 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O15920,277N_AN_AN_AN_A
2O14816,188N_AN_AN_AN_A
3O1371698N_AN_AN_AN_A
4C3211419,17,18,124421.3N_AN_AN_A
5C3201315,19,16,115570.1N_AN_AN_A
6C2191221,20,9,103343.1N_AN_AN_A
7C1171121,3,4,51123.2N_AN_AN_A
8C1181121,6,7,82123.2N_AN_AN_A
9C4161014,13,2066173.0N_AN_AN_A
10H2215N_AN_A4.14N_AN_AN_A
11H1114N_AN_A12.35N_AN_AN_A
12H12621N_AN_A1.83N_AN_AN_A
13H11520N_AN_A4.09N_AN_AN_A
14H9419N_AN_A1.67N_AN_AN_A
15H10419N_AN_A1.67N_AN_AN_A
16H3317N_AN_A1.0115N_AN_AN_A
17H4317N_AN_A1.0115N_AN_AN_A
18H6318N_AN_A1.0115N_AN_AN_A
19H7318N_AN_A1.0115N_AN_AN_A
20H8318N_AN_A1.0115N_AN_AN_A
21H5317N_AN_A1.0115N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00665||

C12N14 Mass data:132.078644252
C13N14 Mass data:138.098773278
C12N15 Mass data:132.078644252
C13N15 Mass data:138.098773278

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:hmdb;pdb
Similar Structure:|cq_10773||cq_01968|
Comments: