Mrv0541 08141218032D
28 27 0 0 0 0 999 V2000
5.9961 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7105 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5684 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2829 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9974 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7118 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4263 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1408 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8552 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5697 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7144 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9999 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7131 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4276 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2842 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4289 -4.6993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4276 -3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2842 -5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1585 -5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9835 -3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9987 -4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2855 -5.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 -4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5710 -4.6993 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
15 14 1 0 0 0 0
18 16 1 0 0 0 0
18 17 1 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
21 18 1 0 0 0 0
22 19 2 0 0 0 0
25 16 1 0 0 0 0
25 19 1 0 0 0 0
26 15 1 0 0 0 0
27 17 1 0 0 0 0
28 23 1 0 0 0 0
28 24 2 0 0 0 0
28 26 1 0 0 0 0
28 27 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001523
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN
> <INCHI_IDENTIFIER>
InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)
> <INCHI_KEY>
RPXHXZNGZBHSMJ-UHFFFAOYSA-N
> <FORMULA>
C19H40NO7P
> <MOLECULAR_WEIGHT>
425.4972
> <EXACT_MASS>
425.254239151
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
48.44977400374853
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2-aminoethoxy)[2-hydroxy-3-(tetradecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
3.25
> <JCHEM_LOGP>
2.6407240964756653
> <ALOGPS_LOGS>
-4.78
> <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>
108.21049999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.09e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2-hydroxy-3-(tetradecanoyloxy)propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21114
> <GENERIC_NAME>
1-Acyl-sn-glycero-3-phosphoethanolamine (N-C14:0)
$$$$