Mrv0541 02241201202D
29 28 0 0 0 0 999 V2000
10.5695 -2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2446 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9197 -2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8944 -3.3797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5949 -3.3797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4899 -3.3797 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.1970 -4.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4899 -2.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4783 -3.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.4554 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7410 -2.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0265 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3120 -2.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5976 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8830 -2.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1686 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4541 -2.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7396 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0252 -2.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3107 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5962 -2.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8817 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1672 -2.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4528 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7383 -2.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0238 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3094 -2.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3094 -2.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2358 -4.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 4 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 2 0 0 0 0
5 27 1 0 0 0 0
2 29 2 0 0 0 0
M END
> <DATABASE_ID>
FDB027912
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H41O7P/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/h2-19H2,1H3,(H2,24,25,26)
> <INCHI_KEY>
GTPATKZCXDKGQS-UHFFFAOYSA-N
> <FORMULA>
C21H41O7P
> <MOLECULAR_WEIGHT>
436.5198
> <EXACT_MASS>
436.258990178
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
50.41520466596951
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[3-(octadecanoyloxy)-2-oxopropoxy]phosphonic acid
> <ALOGPS_LOGP>
5.37
> <JCHEM_LOGP>
6.1584089173333325
> <ALOGPS_LOGS>
-5.71
> <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>
110.13
> <JCHEM_REFRACTIVITY>
113.26549999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.47e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
stearoylglycerone phosphate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027912
> <GENERIC_NAME>
DHAP(18:0)
$$$$