Mrv0541 02241201492D
41 41 0 0 0 0 999 V2000
7.4785 -18.6266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4785 -16.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3364 -18.6266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1944 -9.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1944 -8.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7655 -12.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7655 -11.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4800 -9.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6234 -7.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9089 -7.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0510 -12.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6234 -6.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4800 -10.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9089 -8.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3364 -13.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3364 -14.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0510 -13.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3379 -5.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3379 -5.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0525 -4.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6220 -14.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7655 -9.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1944 -7.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3364 -12.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0525 -3.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6220 -15.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9075 -16.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6234 -4.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9075 -14.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7669 -3.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9075 -16.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7669 -2.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1929 -17.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6220 -17.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1929 -18.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4814 -2.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0525 -2.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6220 -18.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9075 -18.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4785 -19.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3364 -16.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
1 40 1 0 0 0 0
2 33 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 13 1 0 0 0 0
8 13 2 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 14 2 0 0 0 0
10 23 1 0 0 0 0
11 17 2 0 0 0 0
11 24 1 0 0 0 0
12 19 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 21 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
20 25 1 0 0 0 0
21 26 2 0 0 0 0
21 29 1 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
27 31 1 0 0 0 0
30 32 2 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
32 36 1 0 0 0 0
32 37 1 0 0 0 0
33 35 1 0 0 0 0
34 38 1 0 0 0 0
35 39 2 0 0 0 0
38 39 1 0 0 0 0
41 34 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00342
> <DATABASE_NAME>
YMDB
> <SMILES>
COC1=CC(O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C38H60O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,36,38-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+
> <INCHI_KEY>
VFOCBGJJNKIBIS-NSUIJKAQSA-N
> <FORMULA>
C38H60O3
> <MOLECULAR_WEIGHT>
564.8812
> <EXACT_MASS>
564.454245786
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
72.38073419828787
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol
> <ALOGPS_LOGP>
7.59
> <JCHEM_LOGP>
9.236181481333332
> <ALOGPS_LOGS>
-6.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.200370025889306
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.242070289981047
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1901149722334035
> <JCHEM_POLAR_SURFACE_AREA>
49.69
> <JCHEM_REFRACTIVITY>
185.98430000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.58e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00342
> <GENERIC_NAME>
2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinol
> <SYNONYMS>
2-polyprenyl-3-methyl-6-methoxy-1,4-benzoquinol; 5-Demethoxyubiquinol; DMQH2
$$$$