Mrv1652306222023372D
50 49 0 0 0 0 999 V2000
-15.2625 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2625 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7875 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8375 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6125 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1375 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6625 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1875 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0250 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7875 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5500 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0750 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8375 -5.0013 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
-5.3625 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8500 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3750 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9000 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 3.5724 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 2.1434 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-11.1375 -7.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6625 -6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1875 -5.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15 9 1 0 0 0 0
16 9 1 0 0 0 0
17 10 1 0 0 0 0
18 10 1 0 0 0 0
19 11 1 0 0 0 0
20 11 1 0 0 0 0
21 12 1 0 0 0 0
22 12 1 0 0 0 0
23 13 1 0 0 0 0
24 13 1 0 0 0 0
25 14 1 0 0 0 0
26 14 1 0 0 0 0
28 27 1 0 0 0 0
29 1 1 0 0 0 0
29 2 1 0 0 0 0
29 15 2 0 0 0 0
30 3 1 0 0 0 0
30 16 1 0 0 0 0
30 17 2 0 0 0 0
31 4 1 0 0 0 0
31 18 1 0 0 0 0
31 19 2 0 0 0 0
32 5 1 0 0 0 0
32 20 1 0 0 0 0
32 21 2 0 0 0 0
33 6 1 0 0 0 0
33 22 1 0 0 0 0
33 23 2 0 0 0 0
34 7 1 0 0 0 0
34 24 1 0 0 0 0
34 25 2 0 0 0 0
35 8 1 0 0 0 0
35 26 1 0 0 0 0
35 27 2 0 0 0 0
41 28 1 0 0 0 0
43 36 1 0 0 0 0
43 37 1 0 0 0 0
43 38 2 0 0 0 0
43 42 1 0 0 0 0
44 39 1 0 0 0 0
44 40 2 0 0 0 0
44 41 1 0 0 0 0
44 42 1 0 0 0 0
45 17 1 0 0 0 0
46 19 1 0 0 0 0
47 21 1 0 0 0 0
48 23 1 0 0 0 0
49 25 1 0 0 0 0
50 27 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00634
> <DATABASE_NAME>
YMDB
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])COP(O)(=O)OP(O)(O)=O)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+
> <INCHI_KEY>
LSJLEXWXRKTZAJ-YUIIPXGZSA-N
> <FORMULA>
C35H60O7P2
> <MOLECULAR_WEIGHT>
654.7942
> <EXACT_MASS>
654.381427298
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
104
> <JCHEM_AVERAGE_POLARIZABILITY>
75.59880111309207
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
> <ALOGPS_LOGP>
6.77
> <JCHEM_LOGP>
10.255590160666667
> <ALOGPS_LOGS>
-6.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.2043406094078315
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006
> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002
> <JCHEM_REFRACTIVITY>
191.94090000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.21e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]oxy(hydroxy)phosphoryl}oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00634
> <GENERIC_NAME>
heptaprenyl diphosphate
> <SYNONYMS>
all-trans-Heptaprenyl diphosphate
$$$$