Standard Compound Records

Database Entry: cq_17649

2D-Structure

3D-Structure

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Basic Information

Name:2-Hydroxymyristic acid
Synonyms:2-Hydroxymyristic acid;2-Hydroxy-myristic-acid;2-Hydroxymyristate;2-Hydroxytetradecanoate;2-Hydroxytetradecanoic acid;a-Hydroxy-n-tetradecylate;a-Hydroxy-n-tetradecylic acid;a-Hydroxymyristate;a-Hydroxymyristic acid;alpha-Hydroxymyristate;alpha-Hydroxymyristic acid;dl-A-hydroxymyristate;dl-A-hydroxymyristic acid
Molecular Weight:244.37032
Formula:C14H28O3
CAS:2507-55-3
Isomeric SMILES:[H]OC(=O)[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Canonical SMILES:
InChI:InChI=1/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.0188 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.71 [Predicted by ALOGPS]; 5.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:1563
ChemIDplus:
CHEBI:
HMDB:|HMDB02261|
PDB Component ID:
MetaCyc ID:|CPD-8471|
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
1O311845,21515N_AN_AN_AN_A
2O301732,11616N_AN_AN_AN_A
3O2916321716N_AN_AN_AN_A
4C3453231,44,32,28131372.9N_AN_AN_A
5C2443145,43,26,27121232.3N_AN_AN_A
6C2433044,42,24,25111122.8N_AN_AN_A
7C2422943,41,22,23101029.6N_AN_AN_A
8C2412842,40,20,219929.6N_AN_AN_A
9C2402741,39,18,198829.6N_AN_AN_A
10C2392640,38,16,177729.6N_AN_AN_A
11C2382539,37,14,156629.6N_AN_AN_A
12C2372438,36,12,135529.6N_AN_AN_A
13C2362337,35,10,114429.3N_AN_AN_A
14C2352236,34,8,93331.8N_AN_AN_A
15C2342135,33,6,72222.7N_AN_AN_A
16C1332034,3,4,51114.1N_AN_AN_A
17C4321930,29,451414173.0N_AN_AN_A
18H2231N_AN_A4.14N_AN_AN_A
19H1130N_AN_A12.35N_AN_AN_A
20H281545N_AN_A4.09N_AN_AN_A
21H261444N_AN_A1.71N_AN_AN_A
22H271444N_AN_A1.71N_AN_AN_A
23H241343N_AN_A1.29N_AN_AN_A
24H251343N_AN_A1.29N_AN_AN_A
25H221242N_AN_A1.29N_AN_AN_A
26H231242N_AN_A1.29N_AN_AN_A
27H201141N_AN_A1.29N_AN_AN_A
28H211141N_AN_A1.29N_AN_AN_A
29H181040N_AN_A1.26N_AN_AN_A
30H191040N_AN_A1.26N_AN_AN_A
31H16939N_AN_A1.26N_AN_AN_A
32H17939N_AN_A1.26N_AN_AN_A
33H14838N_AN_A1.26N_AN_AN_A
34H15838N_AN_A1.26N_AN_AN_A
35H12737N_AN_A1.26N_AN_AN_A
36H13737N_AN_A1.26N_AN_AN_A
37H10636N_AN_A1.26N_AN_AN_A
38H11636N_AN_A1.26N_AN_AN_A
39H8535N_AN_A1.26N_AN_AN_A
40H9535N_AN_A1.26N_AN_AN_A
41H6434N_AN_A1.26N_AN_AN_A
42H7434N_AN_A1.26N_AN_AN_A
43H3333N_AN_A0.86N_AN_AN_A
44H4333N_AN_A0.86N_AN_AN_A
45H5333N_AN_A0.86N_AN_AN_A

Mass Spectra related

C12N14 Mass data:244.203844765
C13N14 Mass data:258.250812494
C12N15 Mass data:244.203844765
C13N15 Mass data:258.250812494

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:hmdb;biocyc
Similar Structure:|cq_09753|
Comments: