Mrv0541 02241204052D
31 34 0 0 1 0 999 V2000
8.5673 -6.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2818 -6.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9963 -6.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9963 -5.3946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2818 -4.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5673 -5.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7108 -6.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4252 -6.2196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4252 -5.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7108 -4.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1397 -4.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1397 -4.1570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4252 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7108 -4.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9243 -5.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4093 -4.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9243 -3.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2842 -3.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1793 -3.1175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9862 -2.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9963 -4.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5383 -3.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3453 -3.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8973 -4.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6272 -2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7043 -3.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6424 -4.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1397 -6.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8528 -6.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2563 -4.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9592 -3.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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
1 6 1 0 0 0 0
3 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
4 10 1 0 0 0 0
9 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
10 14 1 0 0 0 0
11 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
12 18 1 1 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
4 21 1 1 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
19 25 1 6 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
8 28 1 6 0 0 0
1 29 2 0 0 0 0
26 30 1 0 0 0 0
26 31 2 0 0 0 0
M END
> <DATABASE_ID>
FDB029074
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@H](CCCC(C)C(O)=O)C1CCC2C3[C@H](O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20?,21?,22?,23-,24?,26+,27-/m1/s1
> <INCHI_KEY>
SATGKQGFUDXGAX-KFNQEEOWSA-N
> <FORMULA>
C27H42O4
> <MOLECULAR_WEIGHT>
430.62
> <EXACT_MASS>
430.308309832
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
50.771166162000725
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6R)-6-[(2R,9R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoic acid
> <ALOGPS_LOGP>
4.05
> <JCHEM_LOGP>
5.307095598666667
> <ALOGPS_LOGS>
-5.06
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
17.141194679313525
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.828922225408501
> <JCHEM_PKA_STRONGEST_BASIC>
-0.6353886606473585
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
122.84889999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.75e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(2R,9R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029074
> <GENERIC_NAME>
7alpha-Hydroxy-3-oxo-4-cholestenoate
$$$$