ChEBI
Mrv0541 02241222282D
55 55 0 0 0 0 999 V2000
30.9851 -6.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7007 -5.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4161 -6.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4161 -7.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1271 -6.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8428 -5.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5540 -6.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2696 -5.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5540 -7.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2649 -6.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9805 -5.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6960 -6.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4116 -5.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6960 -7.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4056 -6.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1211 -5.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8367 -6.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5481 -5.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8367 -7.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5435 -6.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2590 -5.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9745 -6.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6901 -5.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9745 -7.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6854 -6.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4010 -5.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1164 -6.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8279 -5.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1164 -7.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8269 -6.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5425 -5.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2580 -6.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9736 -5.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2580 -7.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9685 -6.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6841 -5.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3995 -6.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1109 -5.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3995 -7.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2530 -5.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9639 -5.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9673 -4.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2483 -6.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6760 -6.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2518 -4.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 -5.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3951 -5.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6760 -6.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 -4.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8302 -4.5224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1031 -6.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8219 -5.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5341 -6.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5276 -7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1317 -5.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13 5 1 0 0 0 0
32 34 1 0 0 0 0
33 25 1 0 0 0 0
35 36 1 0 0 0 0
15 16 1 0 0 0 0
36 37 2 0 0 0 0
5 6 1 0 0 0 0
37 38 1 0 0 0 0
16 17 2 0 0 0 0
37 39 1 0 0 0 0
38 30 1 0 0 0 0
1 2 1 0 0 0 0
17 18 1 0 0 0 0
6 7 2 0 0 0 0
17 19 1 0 0 0 0
18 10 1 0 0 0 0
7 8 1 0 0 0 0
20 21 1 0 0 0 0
2 3 2 0 0 0 0
21 22 2 0 0 0 0
7 9 1 0 0 0 0
22 23 1 0 0 0 0
8 1 1 0 0 0 0
35 40 1 0 0 0 0
22 24 1 0 0 0 0
23 15 1 0 0 0 0
25 26 1 0 0 0 0
10 11 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
11 12 2 0 0 0 0
27 29 1 0 0 0 0
28 20 1 0 0 0 0
3 4 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
41 44 1 0 0 0 0
42 45 1 0 0 0 0
43 46 2 0 0 0 0
44 47 1 0 0 0 0
44 48 2 0 0 0 0
45 49 2 0 0 0 0
49 50 1 0 0 0 0
46 49 1 0 0 0 0
12 13 1 0 0 0 0
47 51 1 0 0 0 0
30 31 1 0 0 0 0
51 52 1 0 0 0 0
31 32 2 0 0 0 0
52 53 2 0 0 0 0
53 40 1 0 0 0 0
12 14 1 0 0 0 0
53 54 1 0 0 0 0
32 33 1 0 0 0 0
3 55 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00615
> <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\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC(=O)C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C52H78O3/c1-41(2)19-11-20-42(3)21-12-22-43(4)23-13-24-44(5)25-14-26-45(6)27-15-28-46(7)29-16-30-47(8)31-17-32-48(9)33-18-34-49(10)39-40-55-52(54)50-35-37-51(53)38-36-50/h19,21,23,25,27,29,31,33,35-39,53H,11-18,20,22,24,26,28,30,32,34,40H2,1-10H3/b42-21+,43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-39+
> <INCHI_KEY>
YIXNPXUQGCNFPX-RTPSYSNVSA-N
> <FORMULA>
C52H78O3
> <MOLECULAR_WEIGHT>
751.1739
> <EXACT_MASS>
750.595096362
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
98.36283971151227
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl 4-hydroxybenzoate
> <ALOGPS_LOGP>
10.04
> <JCHEM_LOGP>
16.312117748
> <ALOGPS_LOGS>
-6.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.496226040788617
> <JCHEM_PKA_STRONGEST_BASIC>
-6.064637526394638
> <JCHEM_POLAR_SURFACE_AREA>
46.53
> <JCHEM_REFRACTIVITY>
249.60320000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.29e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
nonaprenyl 4-hydroxybenzoate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00615
> <GENERIC_NAME>
nonaprenyl 4-hydroxybenzoate
> <SYNONYMS>
3-Nonaprenyl-4-hydroxybenzoate; Nonaprenyl-4-hydroxybenzoate
$$$$