Standard Compound Records

Database Entry: cq_01041

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:(9Z,12Z)-Octadecadienoic acid;9-cis,12-cis-Octadecadienoate;9-cis,12-cis-Octadecadienoic acid;Linoleate;Linoleic acid
Synonyms:(9Z,12Z)-Octadecadienoic acid;9-cis,12-cis-Octadecadienoate;9-cis,12-cis-Octadecadienoic acid;Linoleate;Linoleic acid;60-33-3;C01595;octadeca-9,12-dienoic acid;HMDB00673;;(9Z,12Z)-9,12-Octadecadienoate;(9Z,12Z)-9,12-Octadecadienoic acid;(Z,Z)-9,12-Octadecadienoate;(Z,Z)-9,12-Octadecadienoic acid;9-cis,12-cis-Linoleate;9-cis,12-cis-Linoleic acid;9Z,12Z-Linoleate;9Z,12Z-Linoleic acid;9Z,12Z-Octadecadienoate;9Z,12Z-Octadecadienoic acid;Emersol 315;Extra Linoleic 90;Linolate;Linolic acid;Polylin 515;Unifac 6550;all-cis-9,12-Octadecadienoate;all-cis-9,12-Octadecadienoic acid;cis,cis-Linoleate;cis,cis-Linoleic acid;cis-9,cis-12-Octadecadienoate;cis-9,cis-12-Octadecadienoic acid;cis-D9,12-Octadecadienoate;cis-D9,12-Octadecadienoic acid;9,12-Octadecadienoic acid
Molecular Weight:280.44548
Formula:C18H32O2
CAS:60-33-3
Isomeric SMILES:CCCCC\C=C/C\C=C/CCCCCCCC(=O)O
Canonical SMILES:CCCCCC=CCC=CCCCCCCCC(=O)O
InChI:InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
Experimental Water Solubility:
Predicted Water Solubility:0.000139 mg/mL [MEYLAN,WM et al. (1996)]; 0.000155 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):7.05 [SANGSTER (1993)]
Predicted LogP(octanol-water):7.06 [Predicted by ALOGPS]; 6.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01595
PubChem SID:4750
PubChem CID:5280450
ChemIDplus:
CHEBI:30245
HMDB:|HMDB00673|
PDB Component ID:|EIC|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|linoleic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00521 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00673||

HMDB_EXPERIMENTAL_HSQC: HMDB00673||

HMDB_PREDICTED_HNMR: HMDB00673 ||

HMDB_PREDICTED_CNMR: HMDB00673 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2432938,47,13,14111127.8N_AN_AN_A
2C3382443,36,51010132.0N_AN_AN_A
3C2473343,50,21,22121229.9N_AN_AN_A
4C2503647,52,27,28131329.7N_AN_AN_A
5C2523850,51,31,32141429.4N_AN_AN_A
6C2513752,48,29,30151529.0N_AN_AN_A
7C2483451,44,23,24161624.7N_AN_AN_A
8C2443048,39,15,16171736.1N_AN_AN_A
9C4392544,34,331818177.5N_AN_AN_A
10O342039,11919N_AN_AN_AN_A
11O3319392019N_AN_AN_AN_A
12C3362238,41,399127.5N_AN_AN_A
13C2412736,35,9,108825.6N_AN_AN_A
14C3352141,37,277127.5N_AN_AN_A
15C3372335,42,466132.0N_AN_AN_A
16C2422837,46,11,125527.8N_AN_AN_A
17C2463242,49,19,204429.6N_AN_AN_A
18C2493546,45,25,263331.9N_AN_AN_A
19C2453149,40,17,182222.8N_AN_AN_A
20C1402645,6,7,81114.1N_AN_AN_A
21H13943N_AN_A1.96N_AN_AN_A
22H14943N_AN_A1.96N_AN_AN_A
23H211347N_AN_A1.33N_AN_AN_A
24H221347N_AN_A1.33N_AN_AN_A
25H271650N_AN_A1.29N_AN_AN_A
26H281650N_AN_A1.29N_AN_AN_A
27H311852N_AN_A1.29N_AN_AN_A
28H321852N_AN_A1.29N_AN_AN_A
29H291751N_AN_A1.29N_AN_AN_A
30H301751N_AN_A1.29N_AN_AN_A
31H231448N_AN_A1.56N_AN_AN_A
32H241448N_AN_A1.56N_AN_AN_A
33H151044N_AN_A2.23N_AN_AN_A
34H161044N_AN_A2.23N_AN_AN_A
35H9741N_AN_A2.63N_AN_AN_A
36H10741N_AN_A2.63N_AN_AN_A
37H11842N_AN_A1.96N_AN_AN_A
38H12842N_AN_A1.96N_AN_AN_A
39H191246N_AN_A1.33N_AN_AN_A
40H201246N_AN_A1.33N_AN_AN_A
41H251549N_AN_A1.29N_AN_AN_A
42H261549N_AN_A1.29N_AN_AN_A
43H171145N_AN_A1.33N_AN_AN_A
44H181145N_AN_A1.33N_AN_AN_A
45H6640N_AN_A0.96N_AN_AN_A
46H7640N_AN_A0.96N_AN_AN_A
47H8640N_AN_A0.96N_AN_AN_A
48H5538N_AN_A5.37N_AN_AN_A
49H1134N_AN_A12.35N_AN_AN_A
50H3336N_AN_A5.43N_AN_AN_A
51H2235N_AN_A5.43N_AN_AN_A
52H4437N_AN_A5.37N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00673||

C12N14 Mass data:280.240230271
C13N14 Mass data:298.300617352
C12N15 Mass data:280.240230271
C13N15 Mass data:298.300617352

Miscellanea

Order_Status:DONE
Organism:hsa; bta; bte; cal; cel; cfa; chu; daga; dame; dbmo; dcbr; dcin; ddha; dfru; dme; dre; dtni; dyli; ecsi; ecsv; egar; egra; ehan; ehvu; elco; eles; elsa; emte; emtr; epba; epta; esja; espu; estu; ezma; fal; ko; map; mbo; mmu; mpa; mtc; mtu; neu; nfa; osa; ptr; rha; rno; ssc; xac; xcb; xcc; xcv; xla; xoo; xtr; afm; aor; gga; mbb; spu; xom
Location:Fridge C UW Box 2 E6
Isomer:
Salt:
Data Source:kegg;hmdb;pdb
Similar Structure:|cq_20055||cq_19171|
Comments: