Standard Compound Records

Database Entry: cq_04974

2D-Structure

3D-Structure

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Basic Information

Name:Docosanoic acid;Docosanoate;Behenic acid
Synonyms:Docosanoic acid;Docosanoate;Behenic acid;1-Docosanoic acid;112-85-6;16529-65-0;18990-72-2;20259-31-8;2489-05-6;2636-16-0;34303-23-6;4499-91-6;5331-77-1;7211-53-2;AI3-52709;Docosoic acid;EINECS 204-010-8;Glycon B-70;HSDB 5578;Hydrofol 2022-55;Hydrofol Acid 560;N-DOCOSANOIC ACID;NSC 32364;behenic acid;docosanoic acid;HMDB00944;;1-Docosanoate;B 95;Behenate;EXL 5;Edenor C 22-85R;Glycon B 70;Prifac 2987;n-Docosanoate
Molecular Weight:340.58356
Formula:C22H44O2
CAS:112-85-6;16529-65-0;18990-72-2;20259-31-8;2489-05-6;2636-16-0;34303-23-6;4499-91-6;5331-77-1;7211-53-2
Isomeric SMILES:CCCCCCCCCCCCCCCCCCCCCC(=O)O
Canonical SMILES:CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI:InChI=1/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
Experimental Water Solubility:1.6e-05 mg/mL [OECD GUIDELINE TEST]
Predicted Water Solubility:3.06e-05 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):9.19 [Predicted by ALOGPS]; 8.9 [Predicted by PubChem via XLOGP]; 9.91 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C08281
PubChem SID:151346
PubChem CID:8215
ChemIDplus:000112856
CHEBI:28941
HMDB:|HMDB00944|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00944||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2644262,66,35,369929.6N_AN_AN_A
2C2624064,60,31,328829.6N_AN_AN_A
3C2603862,58,27,287729.6N_AN_AN_A
4C2583660,56,23,246629.6N_AN_AN_A
5C2684666,67,43,44111129.6N_AN_AN_A
6C2664464,68,39,40101029.6N_AN_AN_A
7C2674568,65,41,42121229.6N_AN_AN_A
8C2654367,63,37,38131329.6N_AN_AN_A
9C2634165,61,33,34141429.6N_AN_AN_A
10C2613963,59,29,30151529.6N_AN_AN_A
11C2593761,57,25,26161629.6N_AN_AN_A
12C2573559,55,21,22171729.6N_AN_AN_A
13C2553357,53,17,18181829.3N_AN_AN_A
14C2533155,51,13,14191929.0N_AN_AN_A
15C2512953,49,9,10202024.7N_AN_AN_A
16C2492751,47,5,6212136.1N_AN_AN_A
17C2563458,54,19,205529.6N_AN_AN_A
18C2543256,52,15,164429.3N_AN_AN_A
19C2523054,50,11,123331.8N_AN_AN_A
20C2502852,48,7,82222.7N_AN_AN_A
21C4472549,46,452222177.5N_AN_AN_A
22O462447,12323N_AN_AN_AN_A
23O4523472423N_AN_AN_AN_A
24C1482650,2,3,41114.1N_AN_AN_A
25H351864N_AN_A1.26N_AN_AN_A
26H361864N_AN_A1.26N_AN_AN_A
27H311662N_AN_A1.26N_AN_AN_A
28H321662N_AN_A1.26N_AN_AN_A
29H271460N_AN_A1.26N_AN_AN_A
30H281460N_AN_A1.26N_AN_AN_A
31H231258N_AN_A1.26N_AN_AN_A
32H241258N_AN_A1.26N_AN_AN_A
33H432268N_AN_A1.26N_AN_AN_A
34H442268N_AN_A1.26N_AN_AN_A
35H392066N_AN_A1.26N_AN_AN_A
36H402066N_AN_A1.26N_AN_AN_A
37H412167N_AN_A1.26N_AN_AN_A
38H422167N_AN_A1.26N_AN_AN_A
39H371965N_AN_A1.26N_AN_AN_A
40H381965N_AN_A1.26N_AN_AN_A
41H331763N_AN_A1.26N_AN_AN_A
42H341763N_AN_A1.26N_AN_AN_A
43H291561N_AN_A1.26N_AN_AN_A
44H301561N_AN_A1.26N_AN_AN_A
45H251359N_AN_A1.26N_AN_AN_A
46H261359N_AN_A1.26N_AN_AN_A
47H211157N_AN_A1.3N_AN_AN_A
48H221157N_AN_A1.3N_AN_AN_A
49H17955N_AN_A1.29N_AN_AN_A
50H18955N_AN_A1.29N_AN_AN_A
51H13753N_AN_A1.29N_AN_AN_A
52H14753N_AN_A1.29N_AN_AN_A
53H9551N_AN_A1.56N_AN_AN_A
54H10551N_AN_A1.56N_AN_AN_A
55H5349N_AN_A2.23N_AN_AN_A
56H6349N_AN_A2.23N_AN_AN_A
57H191056N_AN_A1.26N_AN_AN_A
58H201056N_AN_A1.26N_AN_AN_A
59H15854N_AN_A1.26N_AN_AN_A
60H16854N_AN_A1.26N_AN_AN_A
61H11652N_AN_A1.26N_AN_AN_A
62H12652N_AN_A1.26N_AN_AN_A
63H7450N_AN_A1.26N_AN_AN_A
64H8450N_AN_A1.26N_AN_AN_A
65H2248N_AN_A0.86N_AN_AN_A
66H3248N_AN_A0.86N_AN_AN_A
67H4248N_AN_A0.86N_AN_AN_A
68H1146N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:340.334130657
C13N14 Mass data:362.407937088
C12N15 Mass data:340.334130657
C13N15 Mass data:362.407937088

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 5 I5
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: