Mrv0541 02231220522D
40 40 0 0 0 0 999 V2000
21.4095 -13.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6463 -12.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9339 -11.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4571 -9.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9835 -10.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5092 -11.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0355 -14.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5839 -11.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1084 -10.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6334 -10.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1586 -11.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6848 -13.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4089 -11.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1714 -11.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9333 -10.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6953 -9.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4577 -10.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2210 -11.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9841 -11.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7472 -12.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5098 -13.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2723 -14.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0349 -13.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2099 -13.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9725 -11.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5599 -11.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2099 -11.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8214 -12.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3458 -11.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8702 -9.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3960 -11.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9223 -12.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4474 -14.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7974 -12.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7974 -11.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9725 -12.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2099 -10.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5599 -13.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0349 -10.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7974 -9.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 29 1 0 0 0 0
4 30 1 0 0 0 0
5 31 1 0 0 0 0
6 32 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 28 2 0 0 0 0
14 29 1 0 0 0 0
15 29 2 0 0 0 0
16 30 1 0 0 0 0
17 30 2 0 0 0 0
18 31 1 0 0 0 0
19 31 2 0 0 0 0
20 32 1 0 0 0 0
21 32 2 0 0 0 0
22 33 1 0 0 0 0
23 33 2 0 0 0 0
23 24 1 0 0 0 0
24 34 1 0 0 0 0
25 35 2 0 0 0 0
25 26 1 0 0 0 0
26 36 2 0 0 0 0
27 34 2 0 0 0 0
27 35 1 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 40 2 0 0 0 0
M END
> <DATABASE_ID>
YMDB00459
> <DATABASE_NAME>
YMDB
> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=CC=C1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/b29-15+,30-17+,31-19+,32-21+,33-23+
> <INCHI_KEY>
LKMQQQABIGIHGL-LAAQXVIISA-N
> <FORMULA>
C37H54O3
> <MOLECULAR_WEIGHT>
546.8229
> <EXACT_MASS>
546.407295594
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
68.66726060572614
> <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]-4-hydroxybenzoic acid
> <ALOGPS_LOGP>
8.74
> <JCHEM_LOGP>
11.354401776666666
> <ALOGPS_LOGS>
-6.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.475161886890266
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.347914248684361
> <JCHEM_PKA_STRONGEST_BASIC>
-6.114865026961756
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
178.5509
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.57e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hexaprenyl-4-hydroxybenzoate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00459
> <GENERIC_NAME>
3-Hexaprenyl-4-hydroxybenzoic acid
> <SYNONYMS>
(all-E)-3-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxybenzoic acid; 3-Hexaprenyl-4-hydroxybenzoate; all-trans-3-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxybenzoic acid
$$$$