Mrv0541 02241223022D
49 49 0 0 1 0 999 V2000
7.1851 4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6081 4.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2822 4.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0312 4.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7053 4.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4542 4.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1283 4.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8773 4.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5513 5.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4764 5.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3003 4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9744 5.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7234 4.8402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7983 4.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5472 3.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6221 2.8511 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.4437 2.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8005 2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6970 2.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0229 1.5538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0978 0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8468 0.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4238 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4987 -0.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6748 0.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0007 0.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5999 1.4241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8509 1.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2740 1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1991 2.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3974 5.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1464 4.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2213 4.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8205 5.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5694 5.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2435 5.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9925 5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6666 5.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4155 5.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4904 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8163 4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8912 3.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6402 2.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3143 3.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0633 3.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7373 3.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4863 3.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1604 3.6294 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
3 4 1 0 0 0 0
4 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
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 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
17 19 2 0 0 0 0
17 20 1 0 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
21 30 1 0 0 0 0
30 31 1 0 0 0 0
14 32 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033286
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C35H65O13P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(37)47-27(25-45-28(36)23-21-19-17-10-8-6-4-2)26-46-49(43,44)48-35-33(41)31(39)30(38)32(40)34(35)42/h12-13,27,30-35,38-42H,3-11,14-26H2,1-2H3,(H,43,44)/b13-12-/t27-,30?,31-,32?,33?,34?,35-/m1/s1
> <INCHI_KEY>
YOFWHMBVUYEZQE-ISSBOLIHSA-N
> <FORMULA>
C35H65O13P
> <MOLECULAR_WEIGHT>
724.8566
> <EXACT_MASS>
724.416278678
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
81.63530758699632
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-(decanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
5.06
> <JCHEM_LOGP>
5.964722243333333
> <ALOGPS_LOGS>
-4.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.360530531715522
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.83325524620329
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565
> <JCHEM_POLAR_SURFACE_AREA>
209.51
> <JCHEM_REFRACTIVITY>
184.07840000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.88e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(decanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$