Standard Compound Records

Database Entry: cq_05052

2D-Structure

3D-Structure

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Basic Information

Name:(9Z)-Hexadecenoic acid;Palmitoleic acid;cis-9-Hexadecenoic acid
Synonyms:(9Z)-Hexadecenoic acid;Palmitoleic acid;cis-9-Hexadecenoic acid;373-49-9;C08362;hexadec-9-enoic acid
Molecular Weight:254.4082
Formula:C16H30O2
CAS:373-49-9
Isomeric SMILES:CCCCCC\C=C/CCCCCCCC(=O)O
Canonical SMILES:CCCCCCC=CCCCCCCCC(=O)O
InChI:InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
Experimental Water Solubility:
Predicted Water Solubility:0.000429 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 0.000447 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):6.71 [Predicted by ALOGPS]; 5.577 [Predicted by PubChem via XLOGP]; 6.75 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C08362
PubChem SID:10558
PubChem CID:445638
ChemIDplus:
CHEBI:28716
HMDB:|HMDB03229|
PDB Component ID:|PAM|
MetaCyc ID:
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
1C2382434,42,9,109927.7N_AN_AN_A
2C3342038,33,388130.5N_AN_AN_A
3C2422838,46,17,18101029.9N_AN_AN_A
4C2463242,48,25,26111129.7N_AN_AN_A
5C2483446,47,29,30121229.4N_AN_AN_A
6C2473348,43,27,28131329.0N_AN_AN_A
7C2432947,39,19,20141424.7N_AN_AN_A
8C2392543,35,11,12151536.1N_AN_AN_A
9C4352139,32,311616177.5N_AN_AN_A
10O321835,11717N_AN_AN_AN_A
11O3117351817N_AN_AN_AN_A
12C3331934,37,277130.5N_AN_AN_A
13C2372333,41,7,86627.7N_AN_AN_A
14C2412737,45,15,165529.9N_AN_AN_A
15C2453141,44,23,244429.4N_AN_AN_A
16C2443045,40,21,223331.9N_AN_AN_A
17C2402644,36,13,142222.7N_AN_AN_A
18C1362240,4,5,61114.1N_AN_AN_A
19H9638N_AN_A1.96N_AN_AN_A
20H10638N_AN_A1.96N_AN_AN_A
21H171042N_AN_A1.33N_AN_AN_A
22H181042N_AN_A1.33N_AN_AN_A
23H251446N_AN_A1.29N_AN_AN_A
24H261446N_AN_A1.29N_AN_AN_A
25H291648N_AN_A1.29N_AN_AN_A
26H301648N_AN_A1.29N_AN_AN_A
27H271547N_AN_A1.29N_AN_AN_A
28H281547N_AN_A1.29N_AN_AN_A
29H191143N_AN_A1.56N_AN_AN_A
30H201143N_AN_A1.56N_AN_AN_A
31H11739N_AN_A2.23N_AN_AN_A
32H12739N_AN_A2.23N_AN_AN_A
33H7537N_AN_A1.96N_AN_AN_A
34H8537N_AN_A1.96N_AN_AN_A
35H15941N_AN_A1.33N_AN_AN_A
36H16941N_AN_A1.33N_AN_AN_A
37H231345N_AN_A1.29N_AN_AN_A
38H241345N_AN_A1.29N_AN_AN_A
39H211244N_AN_A1.29N_AN_AN_A
40H221244N_AN_A1.29N_AN_AN_A
41H13840N_AN_A1.33N_AN_AN_A
42H14840N_AN_A1.33N_AN_AN_A
43H4436N_AN_A0.96N_AN_AN_A
44H5436N_AN_A0.96N_AN_AN_A
45H6436N_AN_A0.96N_AN_AN_A
46H3334N_AN_A5.42N_AN_AN_A
47H1132N_AN_A12.35N_AN_AN_A
48H2233N_AN_A5.42N_AN_AN_A

Mass Spectra related

C12N14 Mass data:254.224580207
C13N14 Mass data:270.278257612
C12N15 Mass data:254.224580207
C13N15 Mass data:270.278257612

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;pdb;hmdb
Similar Structure:
Comments: