Mrv1652307092019122D
39 39 0 0 0 0 999 V2000
9989.0063 9990.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9988.2920 9991.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9989.7206 9991.1402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9987.5777 9990.7288 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9990.5519 9991.1402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9990.1362 9991.8548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9986.8630 9991.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9987.9910 9990.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9987.1660 9990.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9991.2662 9990.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9990.1362 9992.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9990.9347 9992.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9986.1487 9990.7288 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9991.9810 9991.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9990.8507 9993.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9986.5601 9990.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9985.4303 9991.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9985.7353 9990.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9992.6961 9990.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9991.9810 9991.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9991.5650 9992.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9993.4114 9991.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9992.2799 9993.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9994.1265 9990.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9992.9950 9992.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9992.2799 9993.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9994.8396 9991.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9993.7102 9993.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.5548 9990.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9994.8396 9991.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9994.4253 9992.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.2700 9991.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.1385 9993.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.9831 9990.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.8537 9992.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.1385 9993.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.6983 9991.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.4113 9990.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.6983 9991.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 1 1 6 0 0 0
2 4 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 10 1 1 0 0 0
6 11 1 0 0 0 0
6 12 1 6 0 0 0
7 13 1 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
19 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
34 37 2 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
3 6 1 0 0 0 0
3 5 1 0 0 0 0
6 5 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00843
> <DATABASE_NAME>
YMDB
> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CC\C=C(/C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1
> <INCHI_KEY>
ATZKAUGGNMSCCY-VYCBRMPGSA-N
> <FORMULA>
C30H52O7P2
> <MOLECULAR_WEIGHT>
586.6772
> <EXACT_MASS>
586.318827042
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
91
> <JCHEM_AVERAGE_POLARIZABILITY>
66.29502667605244
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
> <ALOGPS_LOGP>
5.31
> <JCHEM_LOGP>
8.000155052
> <ALOGPS_LOGS>
-5.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.2199490762788217
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.778452826766597
> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999
> <JCHEM_REFRACTIVITY>
165.33240000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.14e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
presqualene diphosphate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00843
> <GENERIC_NAME>
presqualene diphosphate
> <SYNONYMS>
(1alpha,2beta(E),3beta(1E,5E))-Diphosphoric acid mono((2-(4,8-dimethyl-3,7-nonadienyl)-2-methyl-3-(2,6,10-trimethyl-1,5,9-undecatrienyl)cyclopropyl)methyl) ester; Presqualene diphosphate; Presqualene diphosphic acid; Presqualene pyrophosphate
$$$$