Mrv0541 02231218542D
41 41 0 0 0 0 999 V2000
21.6445 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3590 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0734 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7879 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0734 -10.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5024 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7866 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5011 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2155 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9300 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2155 -10.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9287 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6432 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3577 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0721 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3577 -10.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0708 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7853 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4998 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2142 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4998 -10.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2167 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9311 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5022 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6456 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3601 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6456 -10.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2168 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9313 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6458 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9313 -10.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5018 -7.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7915 -9.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7915 -7.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0708 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7880 -10.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0708 -7.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7880 -6.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3570 -9.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0673 -6.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4984 -6.3444 0.0000 O 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
22 24 1 0 0 0 0
12 13 1 0 0 0 0
23 25 2 0 0 0 0
3 4 1 0 0 0 0
25 26 1 0 0 0 0
13 14 2 0 0 0 0
25 27 1 0 0 0 0
26 17 1 0 0 0 0
7 8 1 0 0 0 0
6 28 1 0 0 0 0
14 15 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
14 16 1 0 0 0 0
29 31 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
24 32 1 0 0 0 0
24 33 2 0 0 0 0
32 34 2 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
38 40 1 0 0 0 0
38 41 2 0 0 0 0
35 37 2 0 0 0 0
M END
> <DATABASE_ID>
FDB022402
> <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\CC1=C(O)C(O)=CC(=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+
> <INCHI_KEY>
VEPICJBQCOUQPI-IRVXXIIISA-N
> <FORMULA>
C37H54O4
> <MOLECULAR_WEIGHT>
562.8223
> <EXACT_MASS>
562.402210216
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
70.24551759046041
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <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]-4,5-dihydroxybenzoic acid
> <ALOGPS_LOGP>
8.41
> <JCHEM_LOGP>
11.050836455000002
> <ALOGPS_LOGS>
-5.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.279265526650002
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1281674458459845
> <JCHEM_PKA_STRONGEST_BASIC>
-6.349574389344849
> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999
> <JCHEM_REFRACTIVITY>
180.53180000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.73e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dhhpba
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022402
> <GENERIC_NAME>
3-Hexaprenyl-4,5-Dihydroxybenzoic acid
$$$$