PS(16:0/16:0)
Mrv1652303302019432D
50 49 0 0 0 0 999 V2000
18.2283 -4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5532 -4.5893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8780 -4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9034 -4.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2028 -4.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5785 -4.1995 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.1887 -3.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9683 -4.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2536 -3.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9287 -4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6038 -3.8097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.6037 -2.9847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.3182 -4.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3183 -5.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0327 -3.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5532 -5.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4884 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4884 -3.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7742 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0601 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3460 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6319 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9177 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2036 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4895 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7754 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0613 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3471 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6330 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9189 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2048 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4907 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7765 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8387 -5.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8387 -6.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1246 -5.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4105 -5.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6964 -5.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9822 -5.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2681 -5.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5540 -5.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8399 -5.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1258 -5.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4116 -5.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6975 -5.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9834 -5.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2693 -5.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5551 -5.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8410 -5.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1269 -5.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 6 2 0 0 0 0
8 6 1 0 0 0 0
9 6 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
11 13 1 0 0 0 0
11 12 1 6 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
2 16 1 6 0 0 0
5 17 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 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
31 32 1 0 0 0 0
32 33 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
49 50 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000157
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/t34-,35+/m1/s1
> <INCHI_KEY>
KLFKZIQAIPDJCW-GPOMZPHUSA-N
> <FORMULA>
C38H74NO10P
> <MOLECULAR_WEIGHT>
735.981
> <EXACT_MASS>
735.505034585
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
124
> <JCHEM_AVERAGE_POLARIZABILITY>
88.45142032563002
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
4.32
> <JCHEM_LOGP>
9.49350676556594
> <ALOGPS_LOGS>
-6.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.17839601565545
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787528
> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850061
> <JCHEM_POLAR_SURFACE_AREA>
171.68
> <JCHEM_REFRACTIVITY>
196.83380000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dipalmitoyl phosphatidylserine
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB00614
> <GENERIC_NAME>
PS(16:0/16:0)
$$$$