Mrv0541 02231220522D
41 41 0 0 0 0 999 V2000
17.0141 -7.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7297 -7.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4453 -7.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1568 -7.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4453 -8.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8724 -7.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1587 -7.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8743 -7.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5899 -7.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3013 -7.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5899 -8.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3003 -7.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0159 -7.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7315 -7.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4431 -7.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7315 -8.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4421 -7.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1577 -7.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8733 -7.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5847 -7.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8733 -8.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5833 -7.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2989 -7.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0145 -7.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7260 -7.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0145 -8.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5880 -7.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3037 -7.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0151 -7.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3037 -8.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8661 -7.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1833 -7.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8661 -6.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4828 -7.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1833 -8.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1833 -6.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5770 -6.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4828 -6.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7679 -7.9477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1833 -5.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 -7.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20 12 1 0 0 0 0
10 1 1 0 0 0 0
4 6 1 0 0 0 0
22 23 1 0 0 0 0
1 2 1 0 0 0 0
23 24 2 0 0 0 0
12 13 1 0 0 0 0
24 25 1 0 0 0 0
3 4 1 0 0 0 0
24 26 1 0 0 0 0
25 17 1 0 0 0 0
13 14 2 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
27 28 2 0 0 0 0
14 15 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
14 16 1 0 0 0 0
15 7 1 0 0 0 0
8 9 2 0 0 0 0
3 5 1 0 0 0 0
17 18 1 0 0 0 0
9 10 1 0 0 0 0
18 19 2 0 0 0 0
2 3 2 0 0 0 0
19 20 1 0 0 0 0
9 11 1 0 0 0 0
19 21 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 1 0 0 0 0
32 35 2 0 0 0 0
33 36 1 0 0 0 0
33 37 1 0 0 0 0
34 38 2 0 0 0 0
34 39 1 0 0 0 0
36 40 2 0 0 0 0
39 41 1 0 0 0 0
36 38 1 0 0 0 0
31 22 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00437
> <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)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C38H56O3/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/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+
> <INCHI_KEY>
RLVSEUWSBSQQOE-NSUIJKAQSA-N
> <FORMULA>
C38H56O3
> <MOLECULAR_WEIGHT>
560.8494
> <EXACT_MASS>
560.422945658
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
70.84599353078188
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <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-dione
> <ALOGPS_LOGP>
8.47
> <JCHEM_LOGP>
10.923101483
> <ALOGPS_LOGS>
-6.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.941732563557345
> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005
> <JCHEM_REFRACTIVITY>
184.67620000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.74e-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-dione
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00437
> <GENERIC_NAME>
2-hexaprenyl-6-methoxy-3-methyl-1,4-benzoquinone
> <SYNONYMS>
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone
$$$$