Mrv1652309042000302D
29 28 0 0 0 0 999 V2000
10002.8771 9999.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.1622 9998.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.5920 9998.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.4474 9999.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10004.3070 9999.0628 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10000.7304 9998.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.4474 9999.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10005.0219 9998.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.8931 9999.7781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10004.7187 9999.7781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.0154 9999.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10005.7368 9999.0628 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9999.3015 9998.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10005.3231 9999.7781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10006.4558 9998.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10006.1485 9999.7781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.5858 9999.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.8701 9998.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.5858 9999.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.1565 9999.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.4408 9998.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.7251 9999.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.0114 9998.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.7251 9999.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9994.2958 9999.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9993.5821 9998.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9992.8664 9999.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9992.1507 9998.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9992.8664 9999.8875 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 2 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
8 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00359
> <DATABASE_NAME>
YMDB
> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+
> <INCHI_KEY>
OINNEUNVOZHBOX-QIRCYJPOSA-N
> <FORMULA>
C20H36O7P2
> <MOLECULAR_WEIGHT>
450.4432
> <EXACT_MASS>
450.19362653
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
47.8204807988394
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
{[hydroxy({[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy})phosphoryl]oxy}phosphonic acid
> <ALOGPS_LOGP>
3.57
> <JCHEM_LOGP>
5.276447335666666
> <ALOGPS_LOGS>
-4.99
> <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>
113.28999999999999
> <JCHEM_REFRACTIVITY>
120.5331
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.63e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
geranylgeranyl diphosphate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00359
> <GENERIC_NAME>
2-trans,6-trans,10-trans-geranylgeranyl diphosphate
> <SYNONYMS>
all-trans-geranylgeranyl diphosphate; all-trans-geranylgeranyl pyrophosphate; Geranylgeranyl diphosphate; geranylgeranyl pyrophosphate; GGDP; ggpp
$$$$