Standard Compound Records

Database Entry: cq_10346

2D-Structure

3D-Structure

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Basic Information

Name:16-hydroxypalmitate
Synonyms:16-hydroxypalmitate;16-HYDROXYPALMITIC ACID;16-Hydroxyhexadecanoic acid;506-13-8;EINECS 208-028-7;Hexadecanoic acid, 16-hydroxy-;Juniperic acid;NSC 159292;Palmitic acid, 16-hydroxy-;omega-Hydroxypalmitic acid;16-hydroxyhexadecanoic acid
Molecular Weight:272.42348
Formula:C16H32O3
CAS:506-13-8
Isomeric SMILES:C(CCCCCCCC(=O)O)CCCCCCCO
Canonical SMILES:C(CCCCCCCC(=O)O)CCCCCCCO
InChI:InChI=1/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)
Experimental Water Solubility:
Predicted Water Solubility:2.5 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):5.50 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:153752
PubChem CID:10466
ChemIDplus:000506138
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|16-HYDROXYPALMITATE|
UM-BBD ID:
BMRB ID:|16_hydroxyhexadecanoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00714 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2402538,42,9,10121224.7N_AN_AN_A
2C2382340,36,5,6141436.1N_AN_AN_A
3C4362138,34,331616177.5N_AN_AN_A
4O341936,11818N_AN_AN_AN_A
5O3318361918N_AN_AN_AN_A
6C2422740,44,13,14101029.0N_AN_AN_A
7C2442942,46,17,188829.3N_AN_AN_A
8C2463144,48,21,226629.6N_AN_AN_A
9C2483346,50,25,264429.6N_AN_AN_A
10C2503548,51,29,302229.6N_AN_AN_A
11C2513650,49,31,321129.6N_AN_AN_A
12C2493451,47,27,283329.6N_AN_AN_A
13C2473249,45,23,245529.6N_AN_AN_A
14C2453047,43,19,207729.6N_AN_AN_A
15C2432845,41,15,169929.6N_AN_AN_A
16C2412643,39,11,12111125.6N_AN_AN_A
17C2392441,37,7,8131332.2N_AN_AN_A
18C2372239,35,3,4151562.8N_AN_AN_A
19O352037,21717N_AN_AN_AN_A
20H9640N_AN_A1.56N_AN_AN_A
21H10640N_AN_A1.56N_AN_AN_A
22H5438N_AN_A2.23N_AN_AN_A
23H6438N_AN_A2.23N_AN_AN_A
24H1134N_AN_A12.35N_AN_AN_A
25H13842N_AN_A1.29N_AN_AN_A
26H14842N_AN_A1.29N_AN_AN_A
27H171044N_AN_A1.29N_AN_AN_A
28H181044N_AN_A1.29N_AN_AN_A
29H211246N_AN_A1.3N_AN_AN_A
30H221246N_AN_A1.3N_AN_AN_A
31H251448N_AN_A1.26N_AN_AN_A
32H261448N_AN_A1.26N_AN_AN_A
33H291650N_AN_A1.26N_AN_AN_A
34H301650N_AN_A1.26N_AN_AN_A
35H311751N_AN_A1.26N_AN_AN_A
36H321751N_AN_A1.26N_AN_AN_A
37H271549N_AN_A1.26N_AN_AN_A
38H281549N_AN_A1.26N_AN_AN_A
39H231347N_AN_A1.26N_AN_AN_A
40H241347N_AN_A1.26N_AN_AN_A
41H191145N_AN_A1.26N_AN_AN_A
42H201145N_AN_A1.26N_AN_AN_A
43H15943N_AN_A1.29N_AN_AN_A
44H16943N_AN_A1.29N_AN_AN_A
45H11741N_AN_A1.29N_AN_AN_A
46H12741N_AN_A1.29N_AN_AN_A
47H7539N_AN_A1.48N_AN_AN_A
48H8539N_AN_A1.48N_AN_AN_A
49H3337N_AN_A3.53N_AN_AN_A
50H4337N_AN_A3.53N_AN_AN_A
51H2235N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:272.235144893
C13N14 Mass data:288.288822298
C12N15 Mass data:272.235144893
C13N15 Mass data:288.288822298

Miscellanea

Order_Status:DONE
Organism:ath_tair
Location:Fridge C UW Box 6 F2
Isomer:
Salt:
Data Source:tair;biocyc
Similar Structure:
Comments: