Mrv0541 02231219112D
21 20 0 0 0 0 999 V2000
14.6145 -18.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3289 -17.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0434 -18.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7579 -17.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4724 -18.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1868 -17.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9013 -18.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6158 -17.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3303 -18.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0448 -17.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7592 -18.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0434 -18.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6158 -16.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4737 -17.7228 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.1882 -18.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4737 -16.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1882 -17.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9026 -17.7228 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.6172 -18.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9026 -16.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6172 -17.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
3 12 1 0 0 0 0
8 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
M END
> <DATABASE_ID>
FDB022667
> <DATABASE_NAME>
foodb
> <SMILES>
CC\C(C)=C\CCCC(C)CCOP(O)(=O)OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H26O7P2/c1-4-11(2)7-5-6-8-12(3)9-10-18-21(16,17)19-20(13,14)15/h7,12H,4-6,8-10H2,1-3H3,(H,16,17)(H2,13,14,15)/b11-7+
> <INCHI_KEY>
FFBTVOMODCZDNV-YRNVUSSQSA-N
> <FORMULA>
C12H26O7P2
> <MOLECULAR_WEIGHT>
344.2782
> <EXACT_MASS>
344.11537621
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
33.283053103164235
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[({[(7E)-3,8-dimethyldec-7-en-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
> <ALOGPS_LOGP>
1.95
> <JCHEM_LOGP>
3.0958281370000003
> <ALOGPS_LOGS>
-2.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.201199523895234
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7793143355071521
> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999
> <JCHEM_REFRACTIVITY>
81.43389999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.35e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(7E)-3,8-dimethyldec-7-en-1-yl]oxy(hydroxy)phosphoryl}oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022667
> <GENERIC_NAME>
Dolichyl diphosphate
$$$$