Mrv0541 10101207442D
27 26 0 0 0 0 999 V2000
-2.8579 7.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.9533 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 6.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 6.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 9.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 9.4283 0.0000 C 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
2 4 2 0 0 0 0
2 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 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 2 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>
MMDBc0031575
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)OC(CO)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H37O7P/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/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/b8-7-
> <INCHI_KEY>
OEVKBXAONHVWMU-FPLPWBNLSA-N
> <FORMULA>
C19H37O7P
> <MOLECULAR_WEIGHT>
408.4666
> <EXACT_MASS>
408.22769005
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
45.37158350672935
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
{2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropoxy}phosphonic acid
> <ALOGPS_LOGP>
3.77
> <JCHEM_LOGP>
4.5965521916666665
> <ALOGPS_LOGS>
-4.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.345670795497991
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3198427043855574
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9837580757427844
> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002
> <JCHEM_REFRACTIVITY>
106.097
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.46e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$