Standard Compound Records

Database Entry: cq_09817

2D-Structure

3D-Structure

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Basic Information

Name:1-O-Octadecyl-sn-glycerol;1-O-Octadecylglycerol;Batyl alcohol;Glycerol octadecyl ether
Synonyms:1-O-Octadecyl-sn-glycerol;1-O-Octadecylglycerol;Batyl alcohol;Glycerol octadecyl ether;1,2-Propanediol, 3-(octadecyloxy)-;1-(Octadecyloxy)-2,3-dihydroxypropane;10438-95-6;3-(Octadecyloxy)-1,2-propanediol;4-01-00-02758 (Beilstein Handbook Reference);544-62-7;AI3-18451;BATYL ALCOHOL;BRN 1725677;Batilol;Batilol [INN];Batilolum [INN-Latin];C18:0 Glyceryl 1-ether;EINECS 208-874-7;Glycerine 1-monostearyl ether;Glycerol 1-octadecyl ether;Glycerol monooctadecyl ether;Glyceryl-1-octadecyl ether;Monooctadecyl ether of glycerol;NSC 284200;Stearyl monoglyceride;alpha-Octadecylether of glycerol;3-stearyloxypropane-1,2-diol;3-octadecoxypropane-1,2-diol
Molecular Weight:344.57226
Formula:C21H44O3
CAS:10438-95-6;544-62-7
Isomeric SMILES:CCCCCCCCCCCCCCCCCCOCC(CO)O
Canonical SMILES:CCCCCCCCCCCCCCCCCCOCC(CO)O
InChI:InChI=1/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.00656 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):7.20 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C13858
PubChem SID:154308
PubChem CID:3681
ChemIDplus:000544627
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
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
1C2573655,59,22,23151529.6N_AN_AN_A
2C2553457,53,18,19161625.9N_AN_AN_A
3C2533255,50,14,15171730.0N_AN_AN_A
4C2502953,47,8,9181872.7N_AN_AN_A
5O472650,512424N_AN_AN_AN_A
6C2513047,68,10,11202074.2N_AN_AN_A
7C3684751,46,49,44212172.0N_AN_AN_A
8O462568,22323N_AN_AN_AN_A
9C2492868,45,6,7191966.6N_AN_AN_A
10O452449,12222N_AN_AN_AN_A
11C2593857,61,26,27141429.6N_AN_AN_A
12C2614059,63,30,31131329.6N_AN_AN_A
13C2634261,65,34,35121229.6N_AN_AN_A
14C2654463,67,38,39111129.6N_AN_AN_A
15C2674665,66,42,43101029.6N_AN_AN_A
16C2664567,64,40,419929.6N_AN_AN_A
17C2644366,62,36,378829.6N_AN_AN_A
18C2624164,60,32,337729.6N_AN_AN_A
19C2603962,58,28,296629.6N_AN_AN_A
20C2583760,56,24,255529.6N_AN_AN_A
21C2563558,54,20,214429.3N_AN_AN_A
22C2543356,52,16,173331.8N_AN_AN_A
23C2523154,48,12,132222.7N_AN_AN_A
24C1482752,3,4,51114.1N_AN_AN_A
25H221257N_AN_A1.29N_AN_AN_A
26H231257N_AN_A1.29N_AN_AN_A
27H181055N_AN_A1.29N_AN_AN_A
28H191055N_AN_A1.29N_AN_AN_A
29H14853N_AN_A1.46N_AN_AN_A
30H15853N_AN_A1.46N_AN_AN_A
31H8550N_AN_A3.37N_AN_AN_A
32H9550N_AN_A3.37N_AN_AN_A
33H10651N_AN_A3.395N_AN_AN_A
34H11651N_AN_A3.645N_AN_AN_A
35H442368N_AN_A3.63N_AN_AN_A
36H6449N_AN_A3.555N_AN_AN_A
37H7449N_AN_A3.805N_AN_AN_A
38H261459N_AN_A1.26N_AN_AN_A
39H271459N_AN_A1.26N_AN_AN_A
40H301661N_AN_A1.26N_AN_AN_A
41H311661N_AN_A1.26N_AN_AN_A
42H341863N_AN_A1.26N_AN_AN_A
43H351863N_AN_A1.26N_AN_AN_A
44H382065N_AN_A1.26N_AN_AN_A
45H392065N_AN_A1.26N_AN_AN_A
46H422267N_AN_A1.26N_AN_AN_A
47H432267N_AN_A1.26N_AN_AN_A
48H402166N_AN_A1.26N_AN_AN_A
49H412166N_AN_A1.26N_AN_AN_A
50H361964N_AN_A1.26N_AN_AN_A
51H371964N_AN_A1.26N_AN_AN_A
52H321762N_AN_A1.26N_AN_AN_A
53H331762N_AN_A1.26N_AN_AN_A
54H281560N_AN_A1.26N_AN_AN_A
55H291560N_AN_A1.26N_AN_AN_A
56H241358N_AN_A1.26N_AN_AN_A
57H251358N_AN_A1.26N_AN_AN_A
58H201156N_AN_A1.26N_AN_AN_A
59H211156N_AN_A1.26N_AN_AN_A
60H16954N_AN_A1.26N_AN_AN_A
61H17954N_AN_A1.26N_AN_AN_A
62H12752N_AN_A1.26N_AN_AN_A
63H13752N_AN_A1.26N_AN_AN_A
64H3348N_AN_A0.86N_AN_AN_A
65H4348N_AN_A0.86N_AN_AN_A
66H5348N_AN_A0.86N_AN_AN_A
67H2246N_AN_A4.81N_AN_AN_A
68H1145N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:344.329045279
C13N14 Mass data:365.399496872
C12N15 Mass data:344.329045279
C13N15 Mass data:365.399496872

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: