LPA(18:0/0:0)
Mrv1652304052008222D
29 28 0 0 1 0 999 V2000
9.1943 -4.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0108 -3.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0277 -5.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8442 -4.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0193 -4.4722 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.3810 -4.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6710 -4.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9522 -4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2421 -4.4579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6798 -5.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5233 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5233 -3.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8092 -4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0951 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3810 -4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6669 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 -4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2386 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5245 -4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1896 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9037 -4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6178 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 -4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0460 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7601 -4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4743 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1884 -4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9025 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6166 -4.4662 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
9 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
27 28 1 0 0 0 0
28 29 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB13275
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)
> <INCHI_KEY>
LAYXSTYJRSVXIH-UHFFFAOYSA-N
> <FORMULA>
C21H43O7P
> <MOLECULAR_WEIGHT>
438.542
> <EXACT_MASS>
438.274640723
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
51.46415817744267
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[2-hydroxy-3-(octadecanoyloxy)propoxy]phosphonic acid
> <ALOGPS_LOGP>
5.01
> <JCHEM_LOGP>
5.847611178333334
> <ALOGPS_LOGS>
-5.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.531115837556447
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.505317785248875
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4039997949880556
> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002
> <JCHEM_REFRACTIVITY>
114.18239999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.47e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(octadecanoyloxy)propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB13275
> <GENERIC_NAME>
LPA(18:0/0:0)
$$$$