Mrv0541 08141218032D
26 25 0 0 0 0 999 V2000
4.7586 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4730 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0454 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7599 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4743 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1888 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9033 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0480 -4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3335 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0467 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4756 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7612 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6177 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7624 -3.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7612 -2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6177 -4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4921 -4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3171 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3322 -3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6190 -4.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1901 -3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9046 -3.9849 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
13 12 1 0 0 0 0
16 14 1 0 0 0 0
16 15 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 16 1 0 0 0 0
20 17 2 0 0 0 0
23 14 1 0 0 0 0
23 17 1 0 0 0 0
24 13 1 0 0 0 0
25 15 1 0 0 0 0
26 21 1 0 0 0 0
26 22 2 0 0 0 0
26 24 1 0 0 0 0
26 25 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001522
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN
> <INCHI_IDENTIFIER>
InChI=1S/C17H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-17(20)23-14-16(19)15-25-26(21,22)24-13-12-18/h16,19H,2-15,18H2,1H3,(H,21,22)
> <INCHI_KEY>
IZDRGPDUDLWAGR-UHFFFAOYSA-N
> <FORMULA>
C17H36NO7P
> <MOLECULAR_WEIGHT>
397.444
> <EXACT_MASS>
397.222939023
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
44.16257561393081
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2-aminoethoxy)[3-(dodecanoyloxy)-2-hydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
2.01
> <JCHEM_LOGP>
1.7515867664756657
> <ALOGPS_LOGS>
-3.52
> <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>
99.00849999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.21e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(3-(dodecanoyloxy)-2-hydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21113
> <GENERIC_NAME>
1-Acyl-sn-glycero-3-phosphoethanolamine (N-C12:0)
$$$$