Mrv0541 10241215412D
48 47 0 0 1 0 999 V2000
30.8999 7.9401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.8999 7.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 6.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4710 7.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4710 7.9401 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28.6460 7.9401 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
30.2960 7.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4710 8.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 10.0026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
29.4710 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7565 10.0026 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
28.0421 11.2401 0.0000 O 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
15.8961 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6105 11.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8999 10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.6144 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6144 9.1776 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
33.0434 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0434 9.1776 0.0000 O 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
31.6144 6.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6144 5.8776 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
32.3289 7.1151 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
37 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
2 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
M CHG 2 6 -1 47 -1
M END
> <DATABASE_ID>
M2MDB004008
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCC(O)CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP([O-])(=O)OCC(N)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C35H68NO11P/c1-4-5-6-16-20-23-30(37)25-34(39)47-31(27-45-48(42,43)46-28-32(36)35(40)41)26-44-33(38)24-21-18-15-13-11-9-7-8-10-12-14-17-19-22-29(2)3/h29-32,37H,4-28,36H2,1-3H3,(H,40,41)(H,42,43)/p-2/t30?,31-,32?/m1/s1
> <INCHI_KEY>
WZTDAKMJTVLOFL-ZQTUWSNISA-L
> <FORMULA>
C35H66NO11P
> <MOLECULAR_WEIGHT>
707.8724
> <EXACT_MASS>
707.437348471
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
80.6378509595622
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-3-{[(2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate
> <ALOGPS_LOGP>
6.00
> <JCHEM_LOGP>
6.771440135075325
> <ALOGPS_LOGS>
-6.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.1783960153966326
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339989465083
> <JCHEM_PKA_STRONGEST_BASIC>
9.376603434387796
> <JCHEM_POLAR_SURFACE_AREA>
197.57
> <JCHEM_REFRACTIVITY>
194.20930000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.02e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23618
> <GENERIC_NAME>
PS(19:iso/10:0(3-OH))
$$$$