Mrv0541 05041413242D
33 32 0 0 1 0 999 V2000
-8.0289 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4039 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3145 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6894 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6000 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9749 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2605 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1711 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5460 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4566 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8315 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1171 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0276 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4026 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3132 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6881 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1698 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -4.2868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5987 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5987 -3.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 -5.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 -6.3493 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.0842 -6.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2592 -7.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 -4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2592 -5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2592 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2592 -6.3493 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.1698 -4.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
21 19 1 0 0 0 0
21 20 1 0 0 0 0
22 17 1 0 0 0 0
23 18 1 0 0 0 0
24 22 2 0 0 0 0
25 23 2 0 0 0 0
29 19 1 0 0 0 0
29 22 1 0 0 0 0
30 20 1 0 0 0 0
21 31 1 6 0 0 0
31 23 1 0 0 0 0
32 26 1 0 0 0 0
32 27 1 0 0 0 0
32 28 2 0 0 0 0
32 30 1 0 0 0 0
21 33 1 6 0 0 0
M CHG 1 26 -1
M END
> <DATABASE_ID>
MMDBc0057200
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC)(COP(O)([O-])=O)OC(=O)CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C23H45O8P/c1-3-5-7-9-11-13-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-14-12-10-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/p-1/t21-/m1/s1
> <INCHI_KEY>
PHQFPHNJHDEXLJ-OAQYLSRUSA-M
> <FORMULA>
C23H44O8P
> <MOLECULAR_WEIGHT>
479.5644
> <EXACT_MASS>
479.277379896
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
53.90068684789094
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-1-(decanoyloxy)-3-(hydrogen phosphonatooxy)propan-2-yl decanoate
> <ALOGPS_LOGP>
5.27
> <JCHEM_LOGP>
6.544703770666665
> <ALOGPS_LOGS>
-5.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.343234649149876
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865148
> <JCHEM_POLAR_SURFACE_AREA>
122.19000000000001
> <JCHEM_REFRACTIVITY>
122.23809999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.84e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(decanoyloxy)-3-(hydrogen phosphonatooxy)propan-2-yl decanoate
> <JCHEM_VEBER_RULE>
0
$$$$