Mrv1652306302020392D
19 18 0 0 0 0 999 V2000
9987.6417 9985.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9988.3554 9986.0223 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9986.9260 9986.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9989.0794 9985.6227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9987.9449 9986.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9988.7699 9986.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9986.2114 9985.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9989.7950 9986.0345 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9985.4965 9986.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9989.3804 9986.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9990.5066 9985.6227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9990.2054 9986.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9984.7816 9985.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9985.4965 9986.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9984.0666 9986.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9983.3517 9985.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9982.6368 9986.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9981.9219 9985.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9982.6368 9986.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
7 9 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000324
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC(C)=CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+
> <INCHI_KEY>
GVVPGTZRZFNKDS-JXMROGBWSA-N
> <FORMULA>
C10H20O7P2
> <MOLECULAR_WEIGHT>
314.2091
> <EXACT_MASS>
314.068426018
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
28.51754860324528
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
> <ALOGPS_LOGP>
1.63
> <JCHEM_LOGP>
1.9570187856666668
> <ALOGPS_LOGS>
-2.54
> <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>
72.92789999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.02e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
geranyl diphosphate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB01285
> <GENERIC_NAME>
Geranyl-PP
$$$$