Standard Compound Records

Database Entry: cq_01968

2D-Structure

3D-Structure

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Basic Information

Name:D-2-Hydroxyisocaproate
Synonyms:D-2-Hydroxyisocaproate;20312-37-2;C03264;(2S)-2-hydroxy-4-methyl-pentanoic acid;HMDB00624;;D-Leucic acid;(-)-2-Hydroxyisocaproate;(-)-2-Hydroxyisocaproic acid;(-)-a-Hydroxyisocaproate;(-)-a-Hydroxyisocaproic acid;(R)-2-Hydroxy-4-methylpentanoate;(R)-2-Hydroxy-4-methylpentanoic acid;(R)-2-Hydroxyisocaproate;(R)-2-Hydroxyisocaproic acid;(R)-2-hydroxy-4-methyl-Pentanoate;(R)-2-hydroxy-4-methyl-Pentanoic acid;(R)-Leucate;(R)-Leucic acid;2-hydroxy-4-methyl-D-Valerate;2-hydroxy-4-methyl-D-Valeric acid;D-2-Hydroxy-4-methylpentanoate;D-2-Hydroxy-4-methylpentanoic acid;D-2-Hydroxy-4-methylvalerate;D-2-Hydroxy-4-methylvaleric acid;D-2-Hydroxyisocaproic acid;D-Leucate;D-a-Hydroxyisocaproate;D-a-Hydroxyisocaproic acid;Pentanoic acid, 2-hydroxy-4-methyl- (2R)
Molecular Weight:132.15768
Formula:C6H12O3
CAS:20312-37-2
Isomeric SMILES:CC(C)C[C@H](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-/m1/s1
Experimental Water Solubility:
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:C03264
PubChem SID:6128
PubChem CID:439960
ChemIDplus:
CHEBI:
HMDB:|HMDB00624|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_PREDICTED_HNMR: HMDB00624 ||

HMDB_PREDICTED_CNMR: HMDB00624 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3201319,16,15,115570.1N_AN_AN_A
2C2191220,21,9,103343.1N_AN_AN_A
3C4161020,14,1366173.0N_AN_AN_A
4O15920,277N_AN_AN_AN_A
5C3211419,17,18,124421.3N_AN_AN_A
6O14816,188N_AN_AN_AN_A
7O1371698N_AN_AN_AN_A
8C1171121,3,4,51123.2N_AN_AN_A
9C1181121,6,7,82123.2N_AN_AN_A
10H11520N_AN_A4.09N_AN_AN_A
11H9419N_AN_A1.67N_AN_AN_A
12H10419N_AN_A1.67N_AN_AN_A
13H12621N_AN_A1.83N_AN_AN_A
14H3317N_AN_A1.0115N_AN_AN_A
15H4317N_AN_A1.0115N_AN_AN_A
16H5317N_AN_A1.0115N_AN_AN_A
17H6318N_AN_A1.0115N_AN_AN_A
18H7318N_AN_A1.0115N_AN_AN_A
19H8318N_AN_A1.0115N_AN_AN_A
20H2215N_AN_A4.14N_AN_AN_A
21H1114N_AN_A12.35N_AN_AN_A

Mass Spectra related

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:Fridge C UW Box 3 H3
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:|cq_10735||cq_10773|
Comments: