Mrv0541 02241223032D
53 53 0 0 1 0 999 V2000
6.1432 3.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6833 2.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4133 1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9534 1.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6833 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2234 -0.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9534 -1.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4935 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3036 -1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3838 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9239 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6538 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1939 -2.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9239 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4640 -4.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2741 -3.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1939 -4.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7340 -5.5023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5441 -5.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8142 -4.5668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6243 -4.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1644 -5.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8944 -3.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7045 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9745 -2.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7847 -2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0547 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8649 -1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1349 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9450 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2151 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6750 0.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8649 0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3248 1.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5948 1.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4640 -6.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0041 -6.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7340 -7.6851 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.5136 -7.9551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9545 -7.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4640 -8.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6538 -8.6205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3838 -9.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9239 -10.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3036 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0336 -8.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2234 -9.0882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3036 -8.1528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7635 -7.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1137 -7.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3838 -7.2173 0.0000 O 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 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 2 0 0 0 0
16 18 1 0 0 0 0
19 18 1 6 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 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
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
19 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
39 41 2 0 0 0 0
39 42 1 0 0 0 0
43 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 0 0 0 0
43 52 1 0 0 0 0
52 53 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033301
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C39H71O13P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-17-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h10,12-13,15,31,34-39,42-46H,3-9,11,14,16-30H2,1-2H3,(H,47,48)/b12-10-,15-13-/t31-,34?,35-,36?,37?,38?,39-/m1/s1
> <INCHI_KEY>
MBPVESDJPICYKG-FLIZCRSUSA-N
> <FORMULA>
C39H71O13P
> <MOLECULAR_WEIGHT>
778.947
> <EXACT_MASS>
778.46322887
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
87.02961213195809
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
5.96
> <JCHEM_LOGP>
7.381075246666667
> <ALOGPS_LOGS>
-5.50
> <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>
209.50999999999996
> <JCHEM_REFRACTIVITY>
203.599
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.48e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$