Mrv0541 10241215422D
53 52 0 0 1 0 999 V2000
28.7565 -14.9526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.4710 -14.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4710 -13.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 -13.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 -12.4776 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.3605 -12.4776 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
31.0105 -12.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 -11.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.8999 -11.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8999 -10.4151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
30.1855 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4710 -10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.7565 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7565 -9.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0421 -10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3276 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6131 -10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8987 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1842 -10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4697 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7552 -10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0408 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3263 -10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6118 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8974 -10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1829 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4684 -10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7539 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0395 -10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6105 -10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6144 -10.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.3289 -10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3289 -11.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.0434 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7578 -10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4723 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1868 -10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9012 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6157 -10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3302 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0447 -10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7591 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7591 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4736 -8.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1881 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.9025 -8.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.6170 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.3315 -8.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 -14.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8999 -14.5401 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
30.1855 -15.7776 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 2 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
49 50 1 0 0 0 0
2 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
M CHG 2 6 -1 52 -1
M END
> <DATABASE_ID>
M2MDB004016
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP([O-])(=O)OCC(N)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C41H78NO10P/c1-4-5-6-7-8-9-10-12-17-20-23-26-29-32-40(44)52-37(34-50-53(47,48)51-35-38(42)41(45)46)33-49-39(43)31-28-25-22-19-16-14-11-13-15-18-21-24-27-30-36(2)3/h9-10,36-38H,4-8,11-35,42H2,1-3H3,(H,45,46)(H,47,48)/p-2/b10-9-/t37-,38?/m1/s1
> <INCHI_KEY>
UYTVXJQICZFVOU-LDLKLMHHSA-L
> <FORMULA>
C41H76NO10P
> <MOLECULAR_WEIGHT>
774.0166
> <EXACT_MASS>
773.520684169
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
91.12206856524377
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate
> <ALOGPS_LOGP>
7.83
> <JCHEM_LOGP>
10.307741535232605
> <ALOGPS_LOGS>
-7.10
> <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>
221.41640000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.51e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23626
> <GENERIC_NAME>
PS(19:iso/16:1(9Z))
$$$$