Standard Compound Records

Database Entry: cq_03625

2D-Structure

3D-Structure

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Basic Information

Name:(9Z,12Z,15Z)-Octadecatrienoic acid;alpha-Linolenic acid;9,12,15-Octadecatrienoic acid;Linolenate;alpha-Linolenate
Synonyms:(9Z,12Z,15Z)-Octadecatrienoic acid;alpha-Linolenic acid;9,12,15-Octadecatrienoic acid;Linolenate;alpha-Linolenate;463-40-1;C06427;octadeca-9,12,15-trienoic acid;HMDB01388;;(9,12,15)-linolenate;(9,12,15)-linolenic acid;9Z,12Z,15Z-octadecatrienoate;9Z,12Z,15Z-octadecatrienoic acid;linolenic acid
Molecular Weight:278.4296
Formula:C18H30O2
CAS:463-40-1
Isomeric SMILES:CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O
Canonical SMILES:CCC=CCC=CCC=CCCCCCCCC(=O)O
InChI:InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
Experimental Water Solubility:
Predicted Water Solubility:0.000124 mg/mL [MEYLAN,WM et al. (1996)]; 9.1e-05 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):6.46 [SANGSTER (1993)]
Predicted LogP(octanol-water):6.50 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06427
PubChem SID:8662
PubChem CID:5280934
ChemIDplus:
CHEBI:27432
HMDB:|HMDB01388|
PDB Component ID:|LNL|
MetaCyc ID:|LINOLENIC_ACID|
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
1C2443238,46,17,18111127.8N_AN_AN_A
2C3382644,36,71010132.0N_AN_AN_A
3C2463444,48,21,22121229.9N_AN_AN_A
4C2483646,50,25,26131329.7N_AN_AN_A
5C2503848,49,29,30141429.4N_AN_AN_A
6C2493750,47,27,28151529.0N_AN_AN_A
7C2473549,45,23,24161624.7N_AN_AN_A
8C2453347,39,19,20171736.1N_AN_AN_A
9C4392745,32,311818177.5N_AN_AN_A
10O322039,11919N_AN_AN_AN_A
11O3119392019N_AN_AN_AN_A
12C3362438,42,599127.5N_AN_AN_A
13C2423036,34,13,148825.7N_AN_AN_A
14C3342242,33,377129.0N_AN_AN_A
15C3332134,41,266129.0N_AN_AN_A
16C2412933,35,11,125525.7N_AN_AN_A
17C3352341,37,444128.0N_AN_AN_A
18C3372535,43,633129.0N_AN_AN_A
19C2433137,40,15,162220.6N_AN_AN_A
20C1402843,8,9,101114.3N_AN_AN_A
21H171244N_AN_A1.96N_AN_AN_A
22H181244N_AN_A1.96N_AN_AN_A
23H211446N_AN_A1.33N_AN_AN_A
24H221446N_AN_A1.33N_AN_AN_A
25H251648N_AN_A1.29N_AN_AN_A
26H261648N_AN_A1.29N_AN_AN_A
27H291850N_AN_A1.29N_AN_AN_A
28H301850N_AN_A1.29N_AN_AN_A
29H271749N_AN_A1.29N_AN_AN_A
30H281749N_AN_A1.29N_AN_AN_A
31H231547N_AN_A1.56N_AN_AN_A
32H241547N_AN_A1.56N_AN_AN_A
33H191345N_AN_A2.23N_AN_AN_A
34H201345N_AN_A2.23N_AN_AN_A
35H131042N_AN_A2.63N_AN_AN_A
36H141042N_AN_A2.63N_AN_AN_A
37H11941N_AN_A2.63N_AN_AN_A
38H12941N_AN_A2.63N_AN_AN_A
39H151143N_AN_A2.0N_AN_AN_A
40H161143N_AN_A2.0N_AN_AN_A
41H8840N_AN_A1.06N_AN_AN_A
42H9840N_AN_A1.06N_AN_AN_A
43H10840N_AN_A1.06N_AN_AN_A
44H7738N_AN_A5.37N_AN_AN_A
45H1132N_AN_A12.35N_AN_AN_A
46H5536N_AN_A5.43N_AN_AN_A
47H3334N_AN_A5.38N_AN_AN_A
48H2233N_AN_A5.38N_AN_AN_A
49H4435N_AN_A5.43N_AN_AN_A
50H6637N_AN_A5.37N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01388||

C12N14 Mass data:278.224580207
C13N14 Mass data:296.284967288
C12N15 Mass data:278.224580207
C13N15 Mass data:296.284967288

Miscellanea

Order_Status:DONE
Organism:ath_tair; hsa; ; aful2234; bpse28450; cbur227377; daro159087; human; paer287; xaxo190486; xcam314565; ypes229193; ypes632; ypse273123
Location:Fridge C UW Box 4 G2
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: