Mrv0541 08141218032D
32 31 0 0 0 0 999 V2000
8.4711 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1855 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4724 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3302 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7592 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0473 -6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3328 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4749 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7618 -6.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 -4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 -6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4914 -6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3164 -5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 -5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6184 -6.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1894 -5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9039 -6.1283 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
19 18 1 0 0 0 0
22 20 1 0 0 0 0
22 21 1 0 0 0 0
23 17 1 0 0 0 0
24 18 1 0 0 0 0
25 22 1 0 0 0 0
26 23 2 0 0 0 0
29 20 1 0 0 0 0
29 23 1 0 0 0 0
30 19 1 0 0 0 0
31 21 1 0 0 0 0
32 27 1 0 0 0 0
32 28 2 0 0 0 0
32 30 1 0 0 0 0
32 31 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001527
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN
> <INCHI_IDENTIFIER>
InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)
> <INCHI_KEY>
BBYWOYAFBUOUFP-UHFFFAOYSA-N
> <FORMULA>
C23H48NO7P
> <MOLECULAR_WEIGHT>
481.6035
> <EXACT_MASS>
481.316839407
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
57.01973438872356
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[2-hydroxy-3-(octadecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
4.72
> <JCHEM_LOGP>
4.418998756475665
> <ALOGPS_LOGS>
-5.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.655705215902849
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474262
> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863
> <JCHEM_POLAR_SURFACE_AREA>
128.31
> <JCHEM_REFRACTIVITY>
126.61449999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.48e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2-hydroxy-3-(octadecanoyloxy)propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21118
> <GENERIC_NAME>
1-Acyl-sn-glycero-3-phosphoethanolamine (N-C18:0)
$$$$