Mrv1652306022023362D
26 25 0 0 0 0 999 V2000
10016.436010019.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10017.152910019.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10015.721110019.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10017.867710019.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10015.006310019.2859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10015.721110020.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10018.582510019.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10014.291410019.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10019.297310019.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10013.576610019.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10020.012710019.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10012.861610019.6976 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
10020.726310019.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10012.144810019.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10012.861610020.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10012.009710020.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10021.442010019.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10022.157610019.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10022.871110019.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10023.586710019.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10024.302310019.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10025.016010019.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10025.731610019.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10026.445110019.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10027.160710019.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10027.876310019.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
M CHG 1 12 1
M END
> <DATABASE_ID>
HMDB0240648
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C23H48NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h5-22H2,1-4H3/q+1
> <INCHI_KEY>
SGFBLYBOTWZDDE-UHFFFAOYSA-N
> <FORMULA>
C23H48NO2
> <MOLECULAR_WEIGHT>
370.641
> <EXACT_MASS>
370.36795621
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
50.39185768490739
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl[2-(octadecanoyloxy)ethyl]azanium
> <ALOGPS_LOGP>
3.70
> <JCHEM_LOGP>
3.1479220695282546
> <ALOGPS_LOGS>
-7.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
-7.04717449773593
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
124.9874
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.85e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
choline stearate
> <JCHEM_VEBER_RULE>
0
$$$$