Standard Compound Records

Database Entry: cq_17330

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Vaccenic acid
Synonyms:Vaccenic acid;(11E)-Octadecenoate;(11E)-Octadecenoic acid;(E)-Octadec-11-enoate;(E)-Octadec-11-enoic acid;10-Octadecenoate;10-Octadecenoic acid;10E-octadecenoate;10E-octadecenoic acid;11(Z)-Octadecenoate;11(Z)-Octadecenoic acid;11-cis-octadecenoate;11-cis-octadecenoic acid;11-cis-vaccenate;11-cis-vaccenic acid;Isooleate;Isooleic acid;Vaccenate;cis-vaccenate;cis-vaccenic acid;trans-10-octadecenoate;trans-10-octadecenoic acid;trans-11-Octadecenoate;trans-11-Octadecenoic acid;(E)-octadec-10-enoic acid
Molecular Weight:282.46136
Formula:C18H34O2
CAS:693-72-1
Isomeric SMILES:[H]OC(=O)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])=C(/[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/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-9H,2-7,10-17H2,1H3,(H,19,20)/b9-8+
Experimental Water Solubility:
Predicted Water Solubility:2.5e-05 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 0.000125 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):7.66 [Predicted by ALOGPS]; 6.504 [Predicted by PubChem via XLOGP]; 7.73 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:5282760
ChemIDplus:
CHEBI:28727
HMDB:|HMDB03231|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB03231||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O362039,11919N_AN_AN_AN_A
2O3519392019N_AN_AN_AN_A
3C2543853,51,33,34141429.3N_AN_AN_A
4C2533754,50,31,32131329.7N_AN_AN_A
5C2523649,48,29,304429.4N_AN_AN_A
6C2513554,47,27,28151529.0N_AN_AN_A
7C2503453,46,25,26121229.7N_AN_AN_A
8C2493352,45,23,245529.7N_AN_AN_A
9C2483252,44,21,223331.8N_AN_AN_A
10C2473151,43,19,20161624.7N_AN_AN_A
11C2463050,42,17,18111129.9N_AN_AN_A
12C2452949,41,15,166629.9N_AN_AN_A
13C2442848,40,13,142222.7N_AN_AN_A
14C2432747,39,11,12171736.1N_AN_AN_A
15C2422646,38,9,10101033.7N_AN_AN_A
16C2412545,37,7,87733.7N_AN_AN_A
17C1402444,4,5,61114.1N_AN_AN_A
18C4392336,35,431818177.5N_AN_AN_A
19C3382242,37,399130.5N_AN_AN_A
20C3372141,38,288130.5N_AN_AN_A
21H1136N_AN_A12.35N_AN_AN_A
22H331854N_AN_A1.29N_AN_AN_A
23H341854N_AN_A1.29N_AN_AN_A
24H311753N_AN_A1.29N_AN_AN_A
25H321753N_AN_A1.29N_AN_AN_A
26H291652N_AN_A1.29N_AN_AN_A
27H301652N_AN_A1.29N_AN_AN_A
28H271551N_AN_A1.29N_AN_AN_A
29H281551N_AN_A1.29N_AN_AN_A
30H251450N_AN_A1.29N_AN_AN_A
31H261450N_AN_A1.29N_AN_AN_A
32H231349N_AN_A1.29N_AN_AN_A
33H241349N_AN_A1.29N_AN_AN_A
34H211248N_AN_A1.29N_AN_AN_A
35H221248N_AN_A1.29N_AN_AN_A
36H191147N_AN_A1.56N_AN_AN_A
37H201147N_AN_A1.56N_AN_AN_A
38H171046N_AN_A1.33N_AN_AN_A
39H181046N_AN_A1.33N_AN_AN_A
40H15945N_AN_A1.33N_AN_AN_A
41H16945N_AN_A1.33N_AN_AN_A
42H13844N_AN_A1.33N_AN_AN_A
43H14844N_AN_A1.33N_AN_AN_A
44H11743N_AN_A2.23N_AN_AN_A
45H12743N_AN_A2.23N_AN_AN_A
46H9642N_AN_A1.96N_AN_AN_A
47H10642N_AN_A1.96N_AN_AN_A
48H7541N_AN_A1.96N_AN_AN_A
49H8541N_AN_A1.96N_AN_AN_A
50H4440N_AN_A0.96N_AN_AN_A
51H5440N_AN_A0.96N_AN_AN_A
52H6440N_AN_A0.96N_AN_AN_A
53H3338N_AN_A5.48N_AN_AN_A
54H2237N_AN_A5.48N_AN_AN_A

Mass Spectra related

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:hsa
Location:
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: