LPA(0:0/16:0)
Mrv1652304052008222D
27 26 0 0 1 0 999 V2000
9.1946 -4.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0111 -3.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0281 -5.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8446 -4.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0196 -4.4723 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.3813 -4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6712 -4.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9524 -4.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2423 -4.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6800 -5.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9700 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9700 -6.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2558 -5.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5417 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8276 -5.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1135 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3993 -5.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6852 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 -5.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2569 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5427 -5.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1714 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8855 -5.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5997 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3138 -5.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0279 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 -5.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
5 1 1 0 0 0 0
5 2 1 0 0 0 0
5 3 2 0 0 0 0
5 4 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 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
M END
> <DATABASE_ID>
M2MDB001570
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)26-18(16-20)17-25-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)
> <INCHI_KEY>
LPQBQFLKBCPNAV-UHFFFAOYSA-N
> <FORMULA>
C19H39O7P
> <MOLECULAR_WEIGHT>
410.4825
> <EXACT_MASS>
410.243340114
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
66
> <JCHEM_AVERAGE_POLARIZABILITY>
46.84168018729294
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[2-(hexadecanoyloxy)-3-hydroxypropoxy]phosphonic acid
> <ALOGPS_LOGP>
3.96
> <JCHEM_LOGP>
4.958473848333334
> <ALOGPS_LOGS>
-5.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.345670795497995
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3198427043855556
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9837580757427844
> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002
> <JCHEM_REFRACTIVITY>
104.98039999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.70e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadecanoyloxy)-3-hydroxypropoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21161
> <GENERIC_NAME>
2-hexadecanoyl-sn-glycerol 3-phosphate
$$$$