Mrv0541 10241215412D
49 48 0 0 1 0 999 V2000
32.1374 8.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.1374 7.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4230 7.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7085 7.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.7085 8.6546 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.8835 8.6546 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
31.5335 8.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.7085 9.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.4230 9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4230 10.7171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
30.7085 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9940 10.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2796 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2796 11.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5651 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8506 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1362 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4217 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7072 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9927 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2783 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5638 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8493 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1349 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4204 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7059 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9914 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2770 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8480 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1336 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8480 11.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1374 11.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.8519 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8519 9.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.5664 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2809 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9953 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7098 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.4243 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1387 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8532 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5677 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.2822 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.9966 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.7111 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8519 7.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8519 6.5921 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
33.5664 7.8296 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
2 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
M CHG 2 6 -1 48 -1
M END
> <DATABASE_ID>
M2MDB004009
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP([O-])(=O)OCC(N)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C37H72NO10P/c1-4-5-6-7-8-14-19-22-25-28-36(40)48-33(30-46-49(43,44)47-31-34(38)37(41)42)29-45-35(39)27-24-21-18-16-13-11-9-10-12-15-17-20-23-26-32(2)3/h32-34H,4-31,38H2,1-3H3,(H,41,42)(H,43,44)/p-2/t33-,34?/m1/s1
> <INCHI_KEY>
LDAOHNWLOMYRQY-BONSOQDYSA-L
> <FORMULA>
C37H70NO10P
> <MOLECULAR_WEIGHT>
719.9262
> <EXACT_MASS>
719.473733977
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
84.33392354381223
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-3-{[(2R)-2-(dodecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate
> <ALOGPS_LOGP>
7.19
> <JCHEM_LOGP>
8.891388531899272
> <ALOGPS_LOGS>
-6.71
> <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>
201.89580000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.48e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2R)-2-(dodecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23619
> <GENERIC_NAME>
PS(19:iso/12:0)
$$$$