Mrv1652309042000342D
39 38 0 0 0 0 999 V2000
13.9485 -8.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6630 -8.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3775 -8.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6630 -7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0919 -8.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8065 -8.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5209 -8.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2353 -8.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5209 -7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9499 -8.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6642 -8.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3787 -8.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0933 -8.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3787 -7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8078 -8.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0906 -8.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8051 -8.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5196 -8.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8051 -7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2340 -8.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2327 -8.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9472 -8.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6616 -8.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9472 -7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3760 -8.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3747 -8.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0892 -8.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8038 -8.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0892 -7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5182 -8.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5223 -8.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2372 -8.0932 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.9519 -8.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8233 -7.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6488 -7.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6668 -8.0932 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.2531 -7.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3857 -8.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0784 -7.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 2 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
17 16 1 0 0 0 0
18 17 2 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
1 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 2 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
16 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 2 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
21 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
36 39 1 0 0 0 0
31 15 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00633
> <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\COP(O)(=O)OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/b26-15+,27-17+,28-19+,29-21+,30-23+
> <INCHI_KEY>
NGFSMHKFTZROKJ-MMSZMYIBSA-N
> <FORMULA>
C30H52O7P2
> <MOLECULAR_WEIGHT>
586.6772
> <EXACT_MASS>
586.318827042
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
91
> <JCHEM_AVERAGE_POLARIZABILITY>
67.36499667038598
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
> <ALOGPS_LOGP>
5.95
> <JCHEM_LOGP>
8.595875885666667
> <ALOGPS_LOGS>
-5.91
> <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>
168.13830000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.15e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy(hydroxy)phosphoryl}oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00633
> <GENERIC_NAME>
hexaprenyl diphosphate
> <SYNONYMS>
all-trans-Hexaprenyl diphosphate
$$$$