Structure #1
Mrv0541 02241207102D
59 58 0 0 0 0 999 V2000
-22.6875 -13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.6875 -12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.2125 -10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.7375 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2625 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7875 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8375 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.0375 -12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.5625 -10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0875 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6125 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1375 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6625 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1875 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.4500 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.2125 -12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9750 -11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.7375 -10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5000 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2625 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0250 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7875 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5500 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0750 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8375 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6000 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.2750 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.8000 -11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3250 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8500 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3750 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9000 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 3.5724 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 2.1434 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1 41 1 0 0 0 0
2 41 1 0 0 0 0
3 42 1 0 0 0 0
4 43 1 0 0 0 0
5 44 1 0 0 0 0
6 45 1 0 0 0 0
7 46 1 0 0 0 0
8 47 1 0 0 0 0
9 48 1 0 0 0 0
10 49 1 0 0 0 0
11 50 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
23 13 1 4 0 0 0
13 24 1 0 0 0 0
25 14 1 4 0 0 0
14 26 1 0 0 0 0
27 15 1 4 0 0 0
15 28 1 0 0 0 0
29 16 1 4 0 0 0
16 30 1 0 0 0 0
31 17 1 4 0 0 0
17 32 1 0 0 0 0
33 18 1 4 0 0 0
18 34 1 0 0 0 0
35 19 1 4 0 0 0
19 36 1 0 0 0 0
37 20 1 4 0 0 0
20 38 1 0 0 0 0
21 41 2 0 0 0 0
22 42 1 0 0 0 0
23 42 2 0 0 0 0
24 43 1 0 0 0 0
25 43 2 0 0 0 0
26 44 1 0 0 0 0
27 44 2 0 0 0 0
28 45 1 0 0 0 0
29 45 2 0 0 0 0
30 46 1 0 0 0 0
31 46 2 0 0 0 0
32 47 1 0 0 0 0
33 47 2 0 0 0 0
34 48 1 0 0 0 0
35 48 2 0 0 0 0
36 49 1 0 0 0 0
37 49 2 0 0 0 0
38 50 1 0 0 0 0
39 40 1 4 0 0 0
39 50 2 0 0 0 0
40 56 1 0 0 0 0
51 58 1 0 0 0 0
52 58 1 0 0 0 0
53 58 2 0 0 0 0
54 59 1 0 0 0 0
55 59 2 0 0 0 0
56 59 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00636
> <DATABASE_NAME>
YMDB
> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)
> <INCHI_KEY>
FSCYHDCTHRVSKN-UHFFFAOYSA-N
> <FORMULA>
C50H84O7P2
> <MOLECULAR_WEIGHT>
859.1453
> <EXACT_MASS>
858.569228066
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
103.91499821810635
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
({[(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
> <ALOGPS_LOGP>
8.90
> <JCHEM_LOGP>
15.234732985666664
> <ALOGPS_LOGS>
-6.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1843406094078315
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006
> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002
> <JCHEM_REFRACTIVITY>
263.34870000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.23e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
decaprenyl diphosphate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00636
> <GENERIC_NAME>
decaprenyl diphosphate
> <SYNONYMS>
di-trans,poly-cis-Decaprenyl diphosphate; ditrans,heptacis-Decaprenyl diphosphate
$$$$