Mrv0541 10241215412D
51 50 0 0 1 0 999 V2000
33.3749 9.3690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.3749 8.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6605 8.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9460 8.5440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.9460 9.3690 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
31.1210 9.3690 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
32.7710 9.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.9460 10.1940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.6605 10.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6605 11.4315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
31.9460 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2315 11.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.5171 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5171 12.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.8026 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0881 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3737 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6592 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9447 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2302 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5158 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8013 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0868 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3724 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6579 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9434 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2289 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5145 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8000 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0855 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3711 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0855 12.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3749 11.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.0894 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0894 10.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.8039 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5184 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2328 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9473 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.6618 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3762 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.0907 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8052 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5197 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.2341 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.9486 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6631 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.3775 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0894 8.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0894 7.3065 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
34.8039 8.5440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
10 33 1 1 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
2 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
M CHG 2 6 -1 50 -1
M END
> <DATABASE_ID>
M2MDB004011
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP([O-])(=O)OCC(N)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C39H76NO10P/c1-4-5-6-7-8-9-13-18-21-24-27-30-38(42)50-35(32-48-51(45,46)49-33-36(40)39(43)44)31-47-37(41)29-26-23-20-17-15-12-10-11-14-16-19-22-25-28-34(2)3/h34-36H,4-33,40H2,1-3H3,(H,43,44)(H,45,46)/p-2/t35-,36?/m1/s1
> <INCHI_KEY>
QLQVVZJCSSFJNW-RERZGLEZSA-L
> <FORMULA>
C39H74NO10P
> <MOLECULAR_WEIGHT>
747.9793
> <EXACT_MASS>
747.505034105
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
88.52100353129472
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-3-{[(2R)-3-[(17-methyloctadecanoyl)oxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}propanoate
> <ALOGPS_LOGP>
7.56
> <JCHEM_LOGP>
9.780525861899273
> <ALOGPS_LOGS>
-6.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.17839601565545
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787514
> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063
> <JCHEM_POLAR_SURFACE_AREA>
177.34
> <JCHEM_REFRACTIVITY>
211.09780000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.02e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2R)-3-[(17-methyloctadecanoyl)oxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}propanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23621
> <GENERIC_NAME>
PS(19:iso/14:0)
$$$$