Standard Compound Records

Database Entry: cq_05053

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:(6Z)-Octadecenoic acid;Petroselinic acid;cis-6-Octadecenoic acid
Synonyms:(6Z)-Octadecenoic acid;Petroselinic acid;cis-6-Octadecenoic acid;593-39-5;C08363;octadec-6-enoic acid;6Z-octadecenoate;6Z-octadecenoic acid
Molecular Weight:282.46136
Formula:C18H34O2
CAS:593-39-5
Isomeric SMILES:CCCCCCCCCCC\C=C/CCCCC(=O)O
Canonical SMILES:CCCCCCCCCCCC=CCCCCC(=O)O
InChI:InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-
Experimental Water Solubility:
Predicted Water Solubility:2.89e-05 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):7.75 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C08363
PubChem SID:10559
PubChem CID:5281125
ChemIDplus:
CHEBI:28194
HMDB:|HMDB02080|
PDB Component ID:
MetaCyc ID:|CPD-8477|
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
1C3372141,38,21313130.5N_AN_AN_A
2C2412537,45,7,8141427.4N_AN_AN_A
3C2452941,47,15,16151529.3N_AN_AN_A
4C2473145,43,19,20161624.8N_AN_AN_A
5C2432747,39,11,12171736.2N_AN_AN_A
6C4392343,36,351818177.5N_AN_AN_A
7O362039,11919N_AN_AN_AN_A
8O3519392019N_AN_AN_AN_A
9C3382237,42,31212130.5N_AN_AN_A
10C2422638,46,9,10111127.7N_AN_AN_A
11C2463042,49,17,18101029.9N_AN_AN_A
12C2493346,51,23,249929.7N_AN_AN_A
13C2513549,53,27,288829.7N_AN_AN_A
14C2533751,54,31,327729.6N_AN_AN_A
15C2543853,52,33,346629.6N_AN_AN_A
16C2523654,50,29,305529.6N_AN_AN_A
17C2503452,48,25,264429.3N_AN_AN_A
18C2483250,44,21,223331.8N_AN_AN_A
19C2442848,40,13,142222.7N_AN_AN_A
20C1402444,4,5,61114.1N_AN_AN_A
21H7541N_AN_A1.96N_AN_AN_A
22H8541N_AN_A1.96N_AN_AN_A
23H15945N_AN_A1.33N_AN_AN_A
24H16945N_AN_A1.33N_AN_AN_A
25H191147N_AN_A1.56N_AN_AN_A
26H201147N_AN_A1.56N_AN_AN_A
27H11743N_AN_A2.23N_AN_AN_A
28H12743N_AN_A2.23N_AN_AN_A
29H9642N_AN_A1.96N_AN_AN_A
30H10642N_AN_A1.96N_AN_AN_A
31H171046N_AN_A1.33N_AN_AN_A
32H181046N_AN_A1.33N_AN_AN_A
33H231349N_AN_A1.29N_AN_AN_A
34H241349N_AN_A1.29N_AN_AN_A
35H271551N_AN_A1.29N_AN_AN_A
36H281551N_AN_A1.29N_AN_AN_A
37H311753N_AN_A1.3N_AN_AN_A
38H321753N_AN_A1.3N_AN_AN_A
39H331854N_AN_A1.26N_AN_AN_A
40H341854N_AN_A1.26N_AN_AN_A
41H291652N_AN_A1.26N_AN_AN_A
42H301652N_AN_A1.26N_AN_AN_A
43H251450N_AN_A1.26N_AN_AN_A
44H261450N_AN_A1.26N_AN_AN_A
45H211248N_AN_A1.26N_AN_AN_A
46H221248N_AN_A1.26N_AN_AN_A
47H13844N_AN_A1.26N_AN_AN_A
48H14844N_AN_A1.26N_AN_AN_A
49H4440N_AN_A0.86N_AN_AN_A
50H5440N_AN_A0.86N_AN_AN_A
51H6440N_AN_A0.86N_AN_AN_A
52H2237N_AN_A5.42N_AN_AN_A
53H1136N_AN_A12.35N_AN_AN_A
54H3338N_AN_A5.42N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB02080||

C12N14 Mass data:282.255880336
C13N14 Mass data:300.316267416
C12N15 Mass data:282.255880336
C13N15 Mass data:300.316267416

Miscellanea

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