Standard Compound Records

Database Entry: cq_00486

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:(9Z)-Octadecenoic acid;(Z)-Octadec-9-enoic acid;Oleate;Oleic acid
Synonyms:(9Z)-Octadecenoic acid;(Z)-Octadec-9-enoic acid;Oleate;Oleic acid;112-80-1;C00712;octadec-9-enoic acid;HMDB00207;;(9Z)-9-Octadecenoate;(9Z)-9-Octadecenoic acid;(9Z)-Octadecenoate;(Z)-9-Octadecanoate;(Z)-9-Octadecanoic acid;(Z)-Octadec-9-enoate;9,10-Octadecenoate;9,10-Octadecenoic acid;9-(Z)-octadecenoate;9-(Z)-octadecenoic acid;9-Octadecenoate;9-Octadecenoic acid;Century cd fatty acid;Distoline;Elaate;Elaic acid;Elaidoate;Elaidoic acid;Emersol 210;Emersol 211;Emersol 213;Emersol 220 White Oleate;Emersol 220 White Oleic acid;Emersol 221 Low Titer White Oleate;Emersol 221 Low Titer White Oleic acid;Emersol 233ll;Emersol 6321;Emersol 6333 NF;Emersol 7021;Glycon ro;Glycon wo;Groco 2;Groco 4;Groco 5l;Groco 6;Industrene 104;Industrene 105;Industrene 205;Industrene 206;L'acide oleique;Metaupon;Oelsauere;Oleic acid 90-95%;Oleinate;Oleinic acid;Pamolyn;Pamolyn 100;Pamolyn 100 FG;Pamolyn 100 FGK;Pamolyn 125;Priolene 6900;Red oil;Tego-oleic 130;Vopcolene 27;Wecoline OO;Z-9-Octadecenoate;Z-9-Octadecenoic acid;cis-9-Octadecenoate;cis-9-Octadecenoic acid;cis-Octadec-9-enoate;cis-Octadec-9-enoic acid;cis-Oleate;cis-Oleic acid;oleic acid extra pure
Molecular Weight:282.46136
Formula:C18H34O2
CAS:112-80-1
Isomeric SMILES:CCCCCCCC\C=C/CCCCCCCC(=O)O
Canonical SMILES:CCCCCCCCC=CCCCCCCCC(=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/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
Experimental Water Solubility:
Predicted Water Solubility:1.15e-05 mg/mL [MEYLAN,WM et al. (1996)]; 0.000125 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):7.68 [Predicted by ALOGPS]; 6.5 [Predicted by PubChem via XLOGP]; 7.73 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00712
PubChem SID:3978
PubChem CID:445639
ChemIDplus:
CHEBI:16196
HMDB:|HMDB00207||HMDB02066|
PDB Component ID:|OLA|
MetaCyc ID:|OLEATE-CPD|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00207||

HMDB_EXPERIMENTAL_HSQC: HMDB00207||

HMDB_PREDICTED_HNMR: HMDB00207 ||

HMDB_PREDICTED_CNMR: HMDB00207 ||

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
2C4392336,35,431818177.5N_AN_AN_A
3O3519392019N_AN_AN_AN_A
4C2432739,47,11,12171736.1N_AN_AN_A
5C2473143,51,19,20161624.7N_AN_AN_A
6C2513547,53,27,28151529.0N_AN_AN_A
7C2533751,49,31,32141429.4N_AN_AN_A
8C2493353,45,23,24131329.7N_AN_AN_A
9C2452949,41,15,16121229.9N_AN_AN_A
10C2412545,37,7,8111127.7N_AN_AN_A
11C3372141,38,21010130.5N_AN_AN_A
12C3382237,42,399130.5N_AN_AN_A
13C2422638,46,9,108827.7N_AN_AN_A
14C2463042,50,17,187729.9N_AN_AN_A
15C2503446,54,25,266629.7N_AN_AN_A
16C2543850,52,33,345529.7N_AN_AN_A
17C2523654,48,29,304429.3N_AN_AN_A
18C2483252,44,21,223331.8N_AN_AN_A
19C2442848,40,13,142222.7N_AN_AN_A
20C1402444,4,5,61114.1N_AN_AN_A
21H11743N_AN_A2.23N_AN_AN_A
22H12743N_AN_A2.23N_AN_AN_A
23H191147N_AN_A1.56N_AN_AN_A
24H201147N_AN_A1.56N_AN_AN_A
25H271551N_AN_A1.29N_AN_AN_A
26H281551N_AN_A1.29N_AN_AN_A
27H311753N_AN_A1.29N_AN_AN_A
28H321753N_AN_A1.29N_AN_AN_A
29H231349N_AN_A1.29N_AN_AN_A
30H241349N_AN_A1.29N_AN_AN_A
31H15945N_AN_A1.33N_AN_AN_A
32H16945N_AN_A1.33N_AN_AN_A
33H7541N_AN_A1.96N_AN_AN_A
34H8541N_AN_A1.96N_AN_AN_A
35H9642N_AN_A1.96N_AN_AN_A
36H10642N_AN_A1.96N_AN_AN_A
37H171046N_AN_A1.33N_AN_AN_A
38H181046N_AN_A1.33N_AN_AN_A
39H251450N_AN_A1.29N_AN_AN_A
40H261450N_AN_A1.29N_AN_AN_A
41H331854N_AN_A1.29N_AN_AN_A
42H341854N_AN_A1.29N_AN_AN_A
43H291652N_AN_A1.29N_AN_AN_A
44H301652N_AN_A1.29N_AN_AN_A
45H211248N_AN_A1.29N_AN_AN_A
46H221248N_AN_A1.29N_AN_AN_A
47H13844N_AN_A1.33N_AN_AN_A
48H14844N_AN_A1.33N_AN_AN_A
49H4440N_AN_A0.86N_AN_AN_A
50H5440N_AN_A0.86N_AN_AN_A
51H6440N_AN_A0.86N_AN_AN_A
52H1136N_AN_A12.35N_AN_AN_A
53H2237N_AN_A5.42N_AN_AN_A
54H3338N_AN_A5.42N_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:ath_tair; hsa;
Location:Fridge C UW Box 1 G5
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_01098|
Comments: