Standard Compound Records

Database Entry: cq_00998

2D-Structure

3D-Structure

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Basic Information

Name:Octadecanoic acid;Stearate;Stearic acid
Synonyms:Octadecanoic acid;Stearate;Stearic acid;1-Heptadecanecarboxylic acid;134503-33-6;39390-61-9;4-02-00-01206 (Beilstein Handbook Reference);57-11-4;58392-66-8;8013-28-3;8023-06-1;8037-40-9;8037-83-0;8039-51-8;8039-52-9;8039-53-0;8039-54-1;82497-27-6;AI3-00909;Acidum stearinicul;BRN 0608585;CCRIS 2305;Caswell No. 801D;Century 1240;Cetylacetic acid;Dar-chem 14;EINECS 200-313-4;EPA Pesticide Chemical Code 079082;Emersol 120;Emersol 132;Emersol 150;FEMA No. 3035;Formula 300;Glycon DP;Glycon S-70;Glycon S-80;Glycon S-90;Glycon TP;Groco 54;Groco 55;Groco 55L;Groco 58;Groco 59;HSDB 2000;HY-Phi 1199;HY-Phi 1205;HY-Phi 1303;HY-Phi 1401;Humko Industrene R;Hydrofol 1895;Hydrofol Acid 150 (VAN);Hydrofol acid 150;Hydrofol acid 1655;Hydrofol acid 1855;Hystrene 4516;Hystrene 5016;Hystrene 7018;Hystrene 80;Hystrene 9718;Hystrene S-97;Hystrene T-70;Industrene 5016;Industrene 8718;Industrene 9018;Industrene R;KAM 1000;KAM 2000;KAM 3000;NAA 173;NSC 25956;Neo-fat 18;Neo-fat 18-53;Neo-fat 18-54;Neo-fat 18-55;Neo-fat 18-59;Neo-fat 18-61;Neo-fat 18-S;Octadecansaeure;PD 185;Pearl stearic;STEARIC ACID;Stearex beads;Stearic acid [USAN:JAN];Stearic acid, pure;Stearinsaeure;Stearophanic acid;Tegostearic 254;Tegostearic 255;Tegostearic 272;Vanicol;n-Octadecanoic acid;stearic acid;octadecanoic acid;HMDB00827;;1-Heptadecanecarboxylate;Adeka Fatty acid SA 910;Barolub FTA;Century 1210;Century 1220;Century 1230;Edenor C 18/98;Edenor C18;Edenor HT-JG 60;Edenor ST 1;Edenor ST 20;Emersol 153NF;Emersol 6349;Hydrofol acid 1895;Hystrene 9718NF;Hystrene 9718NFFG;Hystrene S 97;Hystrene T 70;Kortacid 1895;Loxiol G 20;Lunac 30;Lunac S 20;Lunac S 30;Lunac S 40;Lunac S 50;Lunac S 90;Lunac S 90KC;Lunac S 98;Lunac YA;Neo-Fat 18S;Nissan Unister NAA 180;Nopcocera LU 6418;Norsorex AP;Octadecanoate;Prifac 2918;Pristerene 4900;Pristerene 4963;Pristerene 9429;Pristerene 9559;Radiacid 0427;S 300;S 30C;SA 200;Selosol 920;Stearic acid Cherry;Stearophanate;Sunfat 18S;TST;Unister NAA 180;VLZ 200;Vis-Plus;WO 2;n-Octadecanoate
Molecular Weight:284.47724
Formula:C18H36O2
CAS:134503-33-6;39390-61-9;57-11-4;58392-66-8;8013-28-3;8023-06-1;8037-40-9;8037-83-0;8039-51-8;8039-52-9;8039-53-0;8039-54-1;82497-27-6
Isomeric SMILES:CCCCCCCCCCCCCCCCCC(=O)O
Canonical SMILES:CCCCCCCCCCCCCCCCCC(=O)O
InChI:InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
Experimental Water Solubility:0.000597 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:6.64e-05 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):8.23 [SANGSTER (1993)]
Predicted LogP(octanol-water):8.02 [Predicted by ALOGPS]; 7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01530
PubChem SID:148811
PubChem CID:5281
ChemIDplus:000057114
CHEBI:28842
HMDB:|HMDB00827|
PDB Component ID:|STE|
MetaCyc ID:|STEARIC_ACID|
UM-BBD ID:
BMRB ID:|stearic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00509 ||

HMDB_EXPERIMENTAL_HSQC: HMDB00827||

HMDB_PREDICTED_HNMR: HMDB00827 ||

HMDB_PREDICTED_CNMR: HMDB00827 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1402242,2,3,41114.1N_AN_A14.3
2C2422440,44,7,82222.7N_AN_A22.9
3C2442642,46,11,123331.8N_AN_A29.6
4C2462844,48,15,164429.3N_AN_A29.9
5C2483046,50,19,205529.6N_AN_A29.9
6C2503248,52,23,246629.6N_AN_A29.9
7C2523450,54,27,287729.6N_AN_A29.9
8C2543652,56,31,328829.6N_AN_A29.9
9C2563854,55,35,369929.6N_AN_A29.9
10C2553756,53,33,34101029.6N_AN_A29.9
11C2533555,51,29,30111129.6N_AN_A29.9
12C2513353,49,25,26121229.6N_AN_A29.9
13C2493151,47,21,22131329.6N_AN_A29.7
14C2472949,45,17,18141429.3N_AN_A29.5
15C2452747,43,13,14151529.0N_AN_A29.3
16C2432545,41,9,10161624.7N_AN_A25.0
17C2412343,39,5,6171736.1N_AN_A34.4
18C4392141,37,381818177.5N_AN_A180.4
19O3719391919N_AN_AN_AN_A
20O382039,12019N_AN_AN_AN_A
21H2240N_AN_A0.86N_AN_AN_A
22H3240N_AN_A0.86N_AN_AN_A
23H4240N_AN_A0.86N_AN_AN_A
24H7442N_AN_A1.26N_AN_AN_A
25H8442N_AN_A1.26N_AN_AN_A
26H11644N_AN_A1.26N_AN_AN_A
27H12644N_AN_A1.26N_AN_AN_A
28H15846N_AN_A1.26N_AN_AN_A
29H16846N_AN_A1.26N_AN_AN_A
30H191048N_AN_A1.26N_AN_AN_A
31H201048N_AN_A1.26N_AN_AN_A
32H231250N_AN_A1.26N_AN_AN_A
33H241250N_AN_A1.26N_AN_AN_A
34H271452N_AN_A1.26N_AN_AN_A
35H281452N_AN_A1.26N_AN_AN_A
36H311654N_AN_A1.26N_AN_AN_A
37H321654N_AN_A1.26N_AN_AN_A
38H351856N_AN_A1.26N_AN_AN_A
39H361856N_AN_A1.26N_AN_AN_A
40H331755N_AN_A1.26N_AN_AN_A
41H341755N_AN_A1.26N_AN_AN_A
42H291553N_AN_A1.26N_AN_AN_A
43H301553N_AN_A1.26N_AN_AN_A
44H251351N_AN_A1.26N_AN_AN_A
45H261351N_AN_A1.26N_AN_AN_A
46H211149N_AN_A1.3N_AN_AN_A
47H221149N_AN_A1.3N_AN_AN_A
48H17947N_AN_A1.29N_AN_AN_A
49H18947N_AN_A1.29N_AN_AN_A
50H13745N_AN_A1.29N_AN_AN_A
51H14745N_AN_A1.29N_AN_AN_A
52H9543N_AN_A1.56N_AN_AN_A
53H10543N_AN_A1.56N_AN_AN_A
54H5341N_AN_A2.23N_AN_AN_A
55H6341N_AN_A2.23N_AN_AN_A
56H1138N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00827||

C12N14 Mass data:284.2715304
C13N14 Mass data:302.33191748
C12N15 Mass data:284.2715304
C13N15 Mass data:302.33191748

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 2 C1
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: