Mrv0541 08141218032D
30 29 0 0 0 0 999 V2000
7.2336 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9480 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3770 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0914 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8059 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5204 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2349 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9493 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6638 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3783 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0927 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8072 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5217 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2362 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3809 -5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6664 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3796 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8085 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0940 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9506 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0953 -5.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0940 -4.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9506 -6.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8249 -6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6499 -4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6651 -5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9519 -5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5230 -5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2374 -5.4138 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
17 16 1 0 0 0 0
20 18 1 0 0 0 0
20 19 1 0 0 0 0
21 15 1 0 0 0 0
22 16 1 0 0 0 0
23 20 1 0 0 0 0
24 21 2 0 0 0 0
27 18 1 0 0 0 0
27 21 1 0 0 0 0
28 17 1 0 0 0 0
29 19 1 0 0 0 0
30 25 1 0 0 0 0
30 26 2 0 0 0 0
30 28 1 0 0 0 0
30 29 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001525
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN
> <INCHI_IDENTIFIER>
InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)
> <INCHI_KEY>
YVYMBNSKXOXSKW-UHFFFAOYSA-N
> <FORMULA>
C21H44NO7P
> <MOLECULAR_WEIGHT>
453.5503
> <EXACT_MASS>
453.285539279
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
52.73899883522762
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
4.10
> <JCHEM_LOGP>
3.529861426475665
> <ALOGPS_LOGS>
-5.28
> <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>
117.41249999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.37e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(3-(hexadecanoyloxy)-2-hydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21116
> <GENERIC_NAME>
1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)
$$$$