Mrv0541 10241215422D
52 51 0 0 1 0 999 V2000
33.8980 14.6210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.8980 15.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6124 15.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3269 15.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.3269 14.6210 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
36.1519 14.6210 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
34.5019 14.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.3269 13.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.6124 13.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6124 12.5585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
33.8980 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1835 12.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.4690 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4690 11.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.7546 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0401 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3256 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6112 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8967 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1822 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4677 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7533 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0388 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3243 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6099 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8954 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1809 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4664 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7520 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0375 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3230 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0375 11.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3269 12.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.0414 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0414 13.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.7559 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4703 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1848 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8993 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6137 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3282 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.0427 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.7572 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.4716 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.1861 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.9006 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.6150 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.3295 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.0440 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1835 15.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1835 16.6835 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
32.4690 15.4460 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 6 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
48 49 1 0 0 0 0
2 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 2 0 0 0 0
M CHG 2 6 -1 51 -1
M END
> <DATABASE_ID>
M2MDB004013
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP([O-])(=O)OCC(N)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO10P/c1-4-5-6-7-8-9-10-15-19-22-25-28-31-39(43)51-36(33-49-52(46,47)50-34-37(41)40(44)45)32-48-38(42)30-27-24-21-18-16-13-11-12-14-17-20-23-26-29-35(2)3/h35-37H,4-34,41H2,1-3H3,(H,44,45)(H,46,47)/p-2/t36-,37?/m1/s1
> <INCHI_KEY>
JWIQDPGAOBKMHO-RKROREJRSA-L
> <FORMULA>
C40H76NO10P
> <MOLECULAR_WEIGHT>
762.0059
> <EXACT_MASS>
761.520684169
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
90.64571322830905
> <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-(pentadecanoyloxy)propyl phosphonato]oxy}propanoate
> <ALOGPS_LOGP>
7.73
> <JCHEM_LOGP>
10.225094526899271
> <ALOGPS_LOGS>
-6.97
> <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>
215.69880000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.50e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2R)-3-[(17-methyloctadecanoyl)oxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}propanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23623
> <GENERIC_NAME>
PS(19:iso/15:0)
$$$$