Mrv0541 02231218552D
49 48 0 0 0 0 999 V2000
-1.5318 -5.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4260 -5.3631 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.2315 -5.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4260 -4.5578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4294 -6.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0369 -5.3631 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.8457 -5.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0369 -4.5578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0403 -6.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9329 -5.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2263 -5.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9571 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4954 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9571 -4.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2949 -5.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0257 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5640 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7564 -5.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0257 -4.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3674 -5.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0983 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6366 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8332 -5.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0983 -4.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4361 -5.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1669 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7012 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8977 -5.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1669 -4.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5047 -5.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2395 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7779 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9703 -5.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2395 -4.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5774 -5.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3081 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8424 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0390 -5.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3081 -4.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6500 -5.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3808 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9192 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1116 -5.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3808 -4.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2378 -5.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4729 -5.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1794 -5.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4729 -4.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6916 -5.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 5 2 0 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
30 31 2 0 0 0 0
12 49 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
12 14 1 0 0 0 0
31 34 1 0 0 0 0
33 27 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
15 16 2 0 0 0 0
36 38 1 0 0 0 0
36 39 1 0 0 0 0
38 32 1 0 0 0 0
15 17 1 0 0 0 0
40 41 2 0 0 0 0
16 18 1 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
16 19 1 0 0 0 0
41 44 1 0 0 0 0
43 37 1 0 0 0 0
18 13 1 0 0 0 0
20 21 2 0 0 0 0
10 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
47 42 1 0 0 0 0
20 22 1 0 0 0 0
1 10 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
23 17 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
11 12 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
28 22 1 0 0 0 0
11 13 1 0 0 0 0
2 4 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00635
> <DATABASE_NAME>
YMDB
> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+
> <INCHI_KEY>
IKKLDISSULFFQO-DJMILUHSSA-N
> <FORMULA>
C40H68O7P2
> <MOLECULAR_WEIGHT>
722.9112
> <EXACT_MASS>
722.444027554
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
86.26483405216398
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[hydroxy({[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid
> <ALOGPS_LOGP>
7.60
> <JCHEM_LOGP>
11.915304435666666
> <ALOGPS_LOGS>
-6.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1843406094078315
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006
> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999
> <JCHEM_REFRACTIVITY>
215.74350000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.70e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
octaprenyl pyrophosphate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00635
> <GENERIC_NAME>
octaprenyl diphosphate
> <SYNONYMS>
all-trans-octaprenyl diphosphate; farnesylfarnesylgeraniol; Octaprenyl diphosphic acid; octaprenyl pyrophosphate; OPP
$$$$