Mrv0541 05061304592D
33 37 0 0 0 0 999 V2000
2.0008 0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5341 0.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3746 1.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 1.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9748 2.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8887 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6812 0.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 0.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4024 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1761 0.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8384 -0.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1177 -1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1000 -1.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6232 -2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3286 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3109 -1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5877 -0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7036 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4678 0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5806 1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3448 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8054 -2.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 -3.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0518 -2.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0696 -3.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 -0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1322 3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6285 1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9293 1.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2676 2.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6410 -3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0163 -0.5953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 11 1 0 0 0 0
1 27 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
5 6 1 0 0 0 0
5 28 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 15 2 0 0 0 0
14 23 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
23 24 2 0 0 0 0
25 26 2 0 0 0 0
M END
> <DATABASE_ID>
FDB001340
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CC1C2=C(OC34CCC1(C)C3C1C(CCC4C)C1(C)C)C(C=O)=C(O)C(C=O)=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C28H38O5/c1-14(2)11-19-20-23(32)16(12-29)22(31)17(13-30)24(20)33-28-10-9-27(19,6)25(28)21-18(26(21,4)5)8-7-15(28)3/h12-15,18-19,21,25,31-32H,7-11H2,1-6H3
> <INCHI_KEY>
BIAFCXUFUQOOMP-UHFFFAOYSA-N
> <FORMULA>
C28H38O5
> <MOLECULAR_WEIGHT>
454.5983
> <EXACT_MASS>
454.271924326
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
50.9706637062192
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,7-dihydroxy-10,13,13,17-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.7.2.0¹,¹¹.0³,⁸.0¹²,¹⁴]nonadeca-3(8),4,6-triene-4,6-dicarbaldehyde
> <ALOGPS_LOGP>
5.19
> <JCHEM_LOGP>
7.804785008333334
> <ALOGPS_LOGS>
-4.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.38010114448791
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.878704452011698
> <JCHEM_PKA_STRONGEST_BASIC>
-4.950062962125984
> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001
> <JCHEM_REFRACTIVITY>
129.248
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.34e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-10,13,13,17-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.7.2.0¹,¹¹.0³,⁸.0¹²,¹⁴]nonadeca-3(8),4,6-triene-4,6-dicarbaldehyde
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001340
> <GENERIC_NAME>
Euglobal V
$$$$