Mrv1533005141512322D
33 37 0 0 0 0 999 V2000
7.3294 -1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5121 -1.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0058 -1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1885 -1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6822 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8649 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3586 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5340 -0.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0022 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9098 0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0976 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2463 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5266 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1827 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3492 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1613 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2537 0.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 1.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6065 1.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8780 2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5269 2.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3387 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3779 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8939 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5540 -1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3167 -0.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2012 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 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
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
17 18 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 23 1 0 0 0 0
23 24 1 0 0 0 0
7 24 1 0 0 0 0
8 21 1 0 0 0 0
11 20 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
26 27 2 0 0 0 0
15 28 1 0 0 0 0
12 29 1 0 0 0 0
11 29 1 0 0 0 0
8 30 1 0 0 0 0
6 31 1 0 0 0 0
3 32 2 0 0 0 0
2 33 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030526
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C31H50O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h19-20,22-26,33H,3,8-18H2,1-2,4-7H3
> <INCHI_KEY>
FAQRUJCAUFLERP-UHFFFAOYSA-N
> <FORMULA>
C31H50O2
> <MOLECULAR_WEIGHT>
454.739
> <EXACT_MASS>
454.38108085
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
83
> <JCHEM_AVERAGE_POLARIZABILITY>
56.472226897287555
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-hydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carbaldehyde
> <ALOGPS_LOGP>
6.01
> <JCHEM_LOGP>
6.925691492666669
> <ALOGPS_LOGS>
-6.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.542681978108895
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9988309027751683
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
136.3011
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.06e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carbaldehyde
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB030526
> <GENERIC_NAME>
4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol
$$$$