Mrv0541 05061310362D
34 36 0 0 0 0 999 V2000
0.9566 4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 3.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2027 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2193 3.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0600 3.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2922 3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 1.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5485 1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 1.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4717 1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 3.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 2.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6157 2.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 2.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9012 2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 2.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4723 2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9012 1.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 2.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4723 1.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7050 3.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 2.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4723 -0.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6157 1.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 3.7061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 1.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
15 1 1 0 0 0 0
15 2 1 0 0 0 0
15 11 1 0 0 0 0
16 3 1 0 0 0 0
16 7 1 0 0 0 0
17 8 1 0 0 0 0
17 12 1 0 0 0 0
18 9 1 0 0 0 0
18 16 1 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
21 12 2 0 0 0 0
21 18 1 0 0 0 0
22 11 1 0 0 0 0
23 22 1 0 0 0 0
24 19 2 0 0 0 0
24 20 1 0 0 0 0
25 19 1 0 0 0 0
25 23 2 0 0 0 0
26 20 2 0 0 0 0
26 23 1 0 0 0 0
27 4 1 0 0 0 0
27 5 1 0 0 0 0
27 17 1 0 0 0 0
28 6 1 0 0 0 0
28 10 1 0 0 0 0
28 21 1 0 0 0 0
28 22 1 0 0 0 0
29 13 2 0 0 0 0
30 14 2 0 0 0 0
31 24 1 0 0 0 0
32 25 1 0 0 0 0
33 26 1 0 0 0 0
34 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018144
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC2C(C)CCC(C=C12)C(C)(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C28H40O6/c1-15(2)11-22(23-25(32)19(13-29)24(31)20(14-30)26(23)33)28(6)10-9-18-16(3)7-8-17(12-21(18)28)27(4,5)34/h12-18,22,31-34H,7-11H2,1-6H3
> <INCHI_KEY>
VUKIJLQDSQXHDI-UHFFFAOYSA-N
> <FORMULA>
C28H40O6
> <MOLECULAR_WEIGHT>
472.6136
> <EXACT_MASS>
472.282489012
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
52.60418171551994
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,4,6-trihydroxy-5-{1-[7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde
> <ALOGPS_LOGP>
5.17
> <JCHEM_LOGP>
7.916670228666668
> <ALOGPS_LOGS>
-4.56
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.741260757968982
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.661607641473013
> <JCHEM_PKA_STRONGEST_BASIC>
-0.964995425093086
> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002
> <JCHEM_REFRACTIVITY>
136.08849999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.31e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trihydroxy-5-{1-[7-(2-hydroxypropan-2-yl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018144
> <GENERIC_NAME>
Macrocarpal D
$$$$