LPA(0:0/10:0)
Mrv1652307071619202D
21 20 0 0 1 0 999 V2000
9.1946 -4.4807 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
10.0280 -5.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8445 -4.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0195 -4.4723 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.3812 -4.0226 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 -4.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6800 -5.2677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9700 -5.6878 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 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5417 -5.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8276 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1135 -5.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3993 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6852 -5.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2569 -5.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5427 -5.2747 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
M END
> <DATABASE_ID>
MMDBc0045106
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCC(=O)OC(CO)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H27O7P/c1-2-3-4-5-6-7-8-9-13(15)20-12(10-14)11-19-21(16,17)18/h12,14H,2-11H2,1H3,(H2,16,17,18)
> <INCHI_KEY>
NLBGWZZJIMVDGE-UHFFFAOYSA-N
> <FORMULA>
C13H27O7P
> <MOLECULAR_WEIGHT>
326.326
> <EXACT_MASS>
326.149440207
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
34.22947313781684
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[2-(decanoyloxy)-3-hydroxypropoxy]phosphonic acid
> <ALOGPS_LOGP>
1.71
> <JCHEM_LOGP>
2.2910618583333333
> <ALOGPS_LOGS>
-2.56
> <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>
77.3744
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.99e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(decanoyloxy)-3-hydroxypropoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$