Standard Compound Records

Database Entry: cq_00159

2D-Structure

3D-Structure

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Basic Information

Name:(5Z,8Z,11Z,14Z)-Icosatetraenoic acid;Arachidonate;Arachidonic acid;cis-5,8,11,14-Eicosatetraenoic acid
Synonyms:(5Z,8Z,11Z,14Z)-Icosatetraenoic acid;Arachidonate;Arachidonic acid;cis-5,8,11,14-Eicosatetraenoic acid;(5,6,8,9,11,12,14,15-3H)Arachidonic acid;5,8-11,14-Eicosatetraenoic 5,6,8,9,11,12,14,15-t8 acid, (all-Z)-;66753-05-7;(5E,8E,11E,14E)-5,6,8,9,11,12,14,15-octatritioicosa-5,8,11,14-tetraenoic acid;HMDB01043;;5,8,11,14-icosatetraenoate;icosa-5,8,11,14-tetraenoic acid
Molecular Weight:304.46688
Formula:C20H24O2T8
CAS:66753-05-7;506-32-1
Isomeric SMILES:[3H]\C(=C(/[3H])\C/C(=C(/[3H])\C\C(=C(\[3H])/C/C(=C(/[3H])\CCCC(=O)O)/[3H])\[3H])/[3H])\CCCCC
Canonical SMILES:CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
InChI:InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
Experimental Water Solubility:
Predicted Water Solubility:3.14e-05 mg/mL [MEYLAN,WM et al. (1996)]; 0.000156 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):6.98 [SANGSTER (1993)]
Predicted LogP(octanol-water):6.80 [Predicted by ALOGPS]; 6.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00219
PubChem SID:749328
PubChem CID:3037205
ChemIDplus:066753057
CHEBI:15843
HMDB:|HMDB01043|
PDB Component ID:|ACD|
MetaCyc ID:|ARACHIDONIC_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
1C2453336,35,13,14111125.8N_AN_AN_A
2C3362445,38,31010129.0N_AN_AN_A
3C3382636,47,599129.0N_AN_AN_A
4C2473538,40,17,188825.7N_AN_AN_A
5C4433134,33,502020177.5N_AN_AN_A
6O342243,12121N_AN_AN_AN_A
7O3321432221N_AN_AN_AN_A
8C2503843,52,23,24191936.2N_AN_AN_A
9C2524050,48,27,28181824.6N_AN_AN_A
10C2483652,41,19,20171727.2N_AN_AN_A
11C3412948,39,81616129.5N_AN_AN_A
12C3392741,46,61515127.5N_AN_AN_A
13C2463439,37,15,16141425.7N_AN_AN_A
14C3372546,35,41313129.0N_AN_AN_A
15C3352345,37,21212129.0N_AN_AN_A
16C3402847,42,777127.5N_AN_AN_A
17C3423040,49,966132.0N_AN_AN_A
18C2493742,53,21,225527.8N_AN_AN_A
19C2534149,54,29,304429.6N_AN_AN_A
20C2544253,51,31,323331.9N_AN_AN_A
21C2513954,44,25,262222.8N_AN_AN_A
22C1443251,10,11,121114.1N_AN_AN_A
23H8841N_AN_A5.37N_AN_AN_A
24H6639N_AN_A5.43N_AN_AN_A
25H4437N_AN_A5.38N_AN_AN_A
26H2235N_AN_A5.38N_AN_AN_A
27H3336N_AN_A5.38N_AN_AN_A
28H5538N_AN_A5.38N_AN_AN_A
29H7740N_AN_A5.43N_AN_AN_A
30H9942N_AN_A5.37N_AN_AN_A
31H131145N_AN_A2.63N_AN_AN_A
32H141145N_AN_A2.63N_AN_AN_A
33H171347N_AN_A2.63N_AN_AN_A
34H181347N_AN_A2.63N_AN_AN_A
35H231650N_AN_A2.23N_AN_AN_A
36H241650N_AN_A2.23N_AN_AN_A
37H271852N_AN_A1.6N_AN_AN_A
38H281852N_AN_A1.6N_AN_AN_A
39H191448N_AN_A1.96N_AN_AN_A
40H201448N_AN_A1.96N_AN_AN_A
41H151246N_AN_A2.63N_AN_AN_A
42H161246N_AN_A2.63N_AN_AN_A
43H211549N_AN_A1.96N_AN_AN_A
44H221549N_AN_A1.96N_AN_AN_A
45H291953N_AN_A1.33N_AN_AN_A
46H301953N_AN_A1.33N_AN_AN_A
47H312054N_AN_A1.29N_AN_AN_A
48H322054N_AN_A1.29N_AN_AN_A
49H251751N_AN_A1.33N_AN_AN_A
50H261751N_AN_A1.33N_AN_AN_A
51H101044N_AN_A0.96N_AN_AN_A
52H111044N_AN_A0.96N_AN_AN_A
53H121044N_AN_A0.96N_AN_AN_A
54H1134N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:320.306024155
C13N14 Mass data:340.373120911
C12N15 Mass data:320.306024155
C13N15 Mass data:340.373120911

Miscellanea

Order_Status:DONE
Organism:cel; daga; dame; dbmo; dcbr; dcin; dfru; dme; dmgr; dncr; dtni; dyli; egar; egra; ehvu; emtr; eosa; epta; esof; estu; etae; ezma; hsa; map; mmu; neu; rno; ssc; ape; bta; bte; cal; cfa; dre; ecsv; eles; emte; esja; espu; ko; mva; osa; ptr; rde; sdn; xla; xtr; afm; ani; aor; gga; spu
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: