Standard Compound Records

Database Entry: cq_05053

2D-Structure

3D-Structure

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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 ID	Atom Type	SMILES Canonical ID	SMILES Symmetry Class	Neighbors	InChI Canonical ID	InChI Symmetry Class	Empirical Chemical Shift	Theoretical Chemical Shift	Experimental Chemical Shift	Literature NMR Data
1	C3	37	21	41,38,2	13	13	130.5	N_A	N_A	N_A
2	C2	41	25	37,45,7,8	14	14	27.4	N_A	N_A	N_A
3	C2	45	29	41,47,15,16	15	15	29.3	N_A	N_A	N_A
4	C2	47	31	45,43,19,20	16	16	24.8	N_A	N_A	N_A
5	C2	43	27	47,39,11,12	17	17	36.2	N_A	N_A	N_A
6	C4	39	23	43,36,35	18	18	177.5	N_A	N_A	N_A
7	O	36	20	39,1	19	19	N_A	N_A	N_A	N_A
8	O	35	19	39	20	19	N_A	N_A	N_A	N_A
9	C3	38	22	37,42,3	12	12	130.5	N_A	N_A	N_A
10	C2	42	26	38,46,9,10	11	11	27.7	N_A	N_A	N_A
11	C2	46	30	42,49,17,18	10	10	29.9	N_A	N_A	N_A
12	C2	49	33	46,51,23,24	9	9	29.7	N_A	N_A	N_A
13	C2	51	35	49,53,27,28	8	8	29.7	N_A	N_A	N_A
14	C2	53	37	51,54,31,32	7	7	29.6	N_A	N_A	N_A
15	C2	54	38	53,52,33,34	6	6	29.6	N_A	N_A	N_A
16	C2	52	36	54,50,29,30	5	5	29.6	N_A	N_A	N_A
17	C2	50	34	52,48,25,26	4	4	29.3	N_A	N_A	N_A
18	C2	48	32	50,44,21,22	3	3	31.8	N_A	N_A	N_A
19	C2	44	28	48,40,13,14	2	2	22.7	N_A	N_A	N_A
20	C1	40	24	44,4,5,6	1	1	14.1	N_A	N_A	N_A
21	H	7	5	41	N_A	N_A	1.96	N_A	N_A	N_A
22	H	8	5	41	N_A	N_A	1.96	N_A	N_A	N_A
23	H	15	9	45	N_A	N_A	1.33	N_A	N_A	N_A
24	H	16	9	45	N_A	N_A	1.33	N_A	N_A	N_A
25	H	19	11	47	N_A	N_A	1.56	N_A	N_A	N_A
26	H	20	11	47	N_A	N_A	1.56	N_A	N_A	N_A
27	H	11	7	43	N_A	N_A	2.23	N_A	N_A	N_A
28	H	12	7	43	N_A	N_A	2.23	N_A	N_A	N_A
29	H	9	6	42	N_A	N_A	1.96	N_A	N_A	N_A
30	H	10	6	42	N_A	N_A	1.96	N_A	N_A	N_A
31	H	17	10	46	N_A	N_A	1.33	N_A	N_A	N_A
32	H	18	10	46	N_A	N_A	1.33	N_A	N_A	N_A
33	H	23	13	49	N_A	N_A	1.29	N_A	N_A	N_A
34	H	24	13	49	N_A	N_A	1.29	N_A	N_A	N_A
35	H	27	15	51	N_A	N_A	1.29	N_A	N_A	N_A
36	H	28	15	51	N_A	N_A	1.29	N_A	N_A	N_A
37	H	31	17	53	N_A	N_A	1.3	N_A	N_A	N_A
38	H	32	17	53	N_A	N_A	1.3	N_A	N_A	N_A
39	H	33	18	54	N_A	N_A	1.26	N_A	N_A	N_A
40	H	34	18	54	N_A	N_A	1.26	N_A	N_A	N_A
41	H	29	16	52	N_A	N_A	1.26	N_A	N_A	N_A
42	H	30	16	52	N_A	N_A	1.26	N_A	N_A	N_A
43	H	25	14	50	N_A	N_A	1.26	N_A	N_A	N_A
44	H	26	14	50	N_A	N_A	1.26	N_A	N_A	N_A
45	H	21	12	48	N_A	N_A	1.26	N_A	N_A	N_A
46	H	22	12	48	N_A	N_A	1.26	N_A	N_A	N_A
47	H	13	8	44	N_A	N_A	1.26	N_A	N_A	N_A
48	H	14	8	44	N_A	N_A	1.26	N_A	N_A	N_A
49	H	4	4	40	N_A	N_A	0.86	N_A	N_A	N_A
50	H	5	4	40	N_A	N_A	0.86	N_A	N_A	N_A
51	H	6	4	40	N_A	N_A	0.86	N_A	N_A	N_A
52	H	2	2	37	N_A	N_A	5.42	N_A	N_A	N_A
53	H	1	1	36	N_A	N_A	12.35	N_A	N_A	N_A
54	H	3	3	38	N_A	N_A	5.42	N_A	N_A	N_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: