Mrv0541 02241201502D
21 20 0 0 0 0 999 V2000
6.5855 -16.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9980 -17.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9980 -16.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7605 -16.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8231 -16.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5855 -18.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2356 -15.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8231 -14.6443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0606 -15.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4731 -16.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1856 -18.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7731 -17.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5356 -16.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9481 -17.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2981 -16.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7106 -16.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0106 -18.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9980 -18.9311 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.2836 -19.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7125 -18.5186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4106 -19.6456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 1 2 0 0 0 0
5 3 1 0 0 0 0
6 2 1 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
10 9 1 0 0 0 0
15 10 1 0 0 0 0
12 11 1 0 0 0 0
17 11 1 0 0 0 0
14 12 1 0 0 0 0
16 13 1 0 0 0 0
14 13 1 0 0 0 0
16 15 1 0 0 0 0
5 7 1 0 0 0 0
19 18 2 0 0 0 0
20 18 1 0 0 0 0
21 18 1 0 0 0 0
6 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB028363
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H25O7P/c1-2-3-4-5-6-7-8-9-13(15)19-10-12(14)11-20-21(16,17)18/h2-11H2,1H3,(H2,16,17,18)
> <INCHI_KEY>
DWBYHKXQHTVKTE-UHFFFAOYSA-N
> <FORMULA>
C13H25O7P
> <MOLECULAR_WEIGHT>
324.3072
> <EXACT_MASS>
324.133789666
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
33.280402573316934
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[3-(decanoyloxy)-2-oxopropoxy]phosphonic acid
> <ALOGPS_LOGP>
2.00
> <JCHEM_LOGP>
2.601859597333333
> <ALOGPS_LOGS>
-2.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.21861561241517
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1885214774916149
> <JCHEM_PKA_STRONGEST_BASIC>
-7.034611009881338
> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001
> <JCHEM_REFRACTIVITY>
76.4575
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.73e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(decanoyloxy)-2-oxopropoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028363
> <GENERIC_NAME>
DHAP(10:0)
$$$$