Mrv0541 08141218052D
30 29 0 0 0 0 999 V2000
7.2430 5.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0001 5.4930 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
9.4196 5.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0820 4.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8391 5.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5015 4.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2586 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9210 4.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6781 4.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3405 4.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0976 4.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7600 4.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5171 4.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1796 4.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5200 2.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8576 3.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4508 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0186 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3561 4.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9366 4.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2771 3.1983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.2078 5.3291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0313 5.1652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9464 2.8637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9298 4.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1005 3.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7757 4.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5991 3.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4381 3.5261 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 18 1 0 0 0 0
24 21 2 0 0 0 0
27 17 1 0 0 0 0
28 19 1 0 0 0 0
29 20 1 0 0 0 0
29 21 1 0 0 0 0
30 25 1 0 0 0 0
30 26 2 0 0 0 0
30 27 1 0 0 0 0
30 28 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001551
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(CO)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)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)
> <INCHI_KEY>
CKPBBEOJHAPPBT-UHFFFAOYSA-N
> <FORMULA>
C21H44NO7P
> <MOLECULAR_WEIGHT>
453.5503
> <EXACT_MASS>
453.285539279
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
52.38324720731578
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[2-(hexadecanoyloxy)-3-hydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
4.06
> <JCHEM_LOGP>
3.5298614553270102
> <ALOGPS_LOGS>
-5.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.579269652388973
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175866
> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319
> <JCHEM_POLAR_SURFACE_AREA>
128.31
> <JCHEM_REFRACTIVITY>
117.41249999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.55e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2-(hexadecanoyloxy)-3-hydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21142
> <GENERIC_NAME>
2-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)
$$$$