Standard Compound Records

Database Entry: cq_10806

2D-Structure

3D-Structure

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Basic Information

Name:Pentadecanoic acid
Synonyms:PENTADECANOIC ACID;Pentadecyclic acid;n-Pentadecanoic acid;n-Pentadecylic acid;Pentadecanoic (Palmitic) acid;1002-84-2;pentadecanoic acid;HMDB00826;;Pentadecanoate;Pentadecyclate;n-Pentadecanoate;n-Pentadecylate
Molecular Weight:242.3975
Formula:C15H30O2
CAS:1002-84-2
Isomeric SMILES:CCCCCCCCCCCCCCC(=O)O
Canonical SMILES:CCCCCCCCCCCCCCC(=O)O
InChI:InChI=1/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
Experimental Water Solubility:
Predicted Water Solubility:0.00032 mg/mL [MEYLAN,WM et al. (1996)]; 0.000339 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):6.65 [Predicted by ALOGPS]; 5.7 [Predicted by PubChem via XLOGP]; 6.47 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:256215
PubChem CID:13849
ChemIDplus:
CHEBI:
HMDB:|HMDB00826|
PDB Component ID:|F15|
MetaCyc ID:|CPD-8462|
UM-BBD ID:
BMRB ID:|pentadecanoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00581 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00826||

HMDB_PREDICTED_HNMR: HMDB00826 ||

HMDB_PREDICTED_CNMR: HMDB00826 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O321733,11616N_AN_AN_AN_A
2O3116331716N_AN_AN_AN_A
3C2473246,45,29,308829.6N_AN_AN_A
4C2463147,44,27,287729.6N_AN_AN_A
5C2453047,43,25,269929.6N_AN_AN_A
6C2442946,42,23,246629.6N_AN_AN_A
7C2432845,41,21,22101029.6N_AN_AN_A
8C2422744,40,19,205529.6N_AN_AN_A
9C2412643,39,17,18111129.3N_AN_AN_A
10C2402542,38,15,164429.3N_AN_AN_A
11C2392441,37,13,14121229.0N_AN_AN_A
12C2382340,36,11,123331.8N_AN_AN_A
13C2372239,35,9,10131324.7N_AN_AN_A
14C2362138,34,7,82222.7N_AN_AN_A
15C2352037,33,5,6141436.1N_AN_AN_A
16C1341936,2,3,41114.1N_AN_AN_A
17C4331832,31,351515177.5N_AN_AN_A
18H1132N_AN_A12.35N_AN_AN_A
19H291547N_AN_A1.26N_AN_AN_A
20H301547N_AN_A1.26N_AN_AN_A
21H271446N_AN_A1.26N_AN_AN_A
22H281446N_AN_A1.26N_AN_AN_A
23H251345N_AN_A1.26N_AN_AN_A
24H261345N_AN_A1.26N_AN_AN_A
25H231244N_AN_A1.26N_AN_AN_A
26H241244N_AN_A1.26N_AN_AN_A
27H211143N_AN_A1.3N_AN_AN_A
28H221143N_AN_A1.3N_AN_AN_A
29H191042N_AN_A1.26N_AN_AN_A
30H201042N_AN_A1.26N_AN_AN_A
31H17941N_AN_A1.29N_AN_AN_A
32H18941N_AN_A1.29N_AN_AN_A
33H15840N_AN_A1.26N_AN_AN_A
34H16840N_AN_A1.26N_AN_AN_A
35H13739N_AN_A1.29N_AN_AN_A
36H14739N_AN_A1.29N_AN_AN_A
37H11638N_AN_A1.26N_AN_AN_A
38H12638N_AN_A1.26N_AN_AN_A
39H9537N_AN_A1.56N_AN_AN_A
40H10537N_AN_A1.56N_AN_AN_A
41H7436N_AN_A1.26N_AN_AN_A
42H8436N_AN_A1.26N_AN_AN_A
43H5335N_AN_A2.23N_AN_AN_A
44H6335N_AN_A2.23N_AN_AN_A
45H2234N_AN_A0.86N_AN_AN_A
46H3234N_AN_A0.86N_AN_AN_A
47H4234N_AN_A0.86N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00826||

C12N14 Mass data:242.224580207
C13N14 Mass data:257.274902774
C12N15 Mass data:242.224580207
C13N15 Mass data:257.274902774

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 B7
Isomer:
Salt:
Data Source:hmdb;pdb;biocyc
Similar Structure:
Comments: