2-Methylcrotonyl-CoA .mol
Mrv1652309042000272D
54 53 0 0 0 0 999 V2000
-10.2720 -0.7145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-10.6845 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8595 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4155 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5576 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9865 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7010 -0.7145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-12.1135 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2885 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0345 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6220 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7970 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3845 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5595 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1470 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3220 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6720 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8470 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6095 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1970 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3720 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0405 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8655 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2780 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1030 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5155 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3405 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7530 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5780 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9905 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8155 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2280 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0530 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4655 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2905 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7030 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5280 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9405 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7655 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1780 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0030 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4155 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4155 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9405 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4655 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9905 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5155 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0405 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3845 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
4 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
40 47 1 0 0 0 0
36 48 1 0 0 0 0
32 49 1 0 0 0 0
28 50 1 0 0 0 0
24 51 1 0 0 0 0
20 52 1 0 0 0 0
16 53 1 0 0 0 0
12 54 1 0 0 0 0
3 10 1 0 0 0 0
M END
> <DATABASE_ID>
FDB112206
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\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/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/b38-21+,39-23+,40-25-,41-27-,42-29-,43-31-,44-33-,45-35-
> <INCHI_KEY>
IVLBHBFTRNVIAP-HUIBRQQWSA-N
> <FORMULA>
C45H76O7P2
> <MOLECULAR_WEIGHT>
791.0283
> <EXACT_MASS>
790.50662781
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
130
> <JCHEM_AVERAGE_POLARIZABILITY>
91.57773515670581
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid
> <ALOGPS_LOGP>
8.35
> <JCHEM_LOGP>
13.575018710666667
> <ALOGPS_LOGS>
-6.39
> <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>
113.29
> <JCHEM_REFRACTIVITY>
239.54610000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.19e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
solanesyl-PP
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB112206
> <GENERIC_NAME>
Solanesyl-PP
$$$$