Mrv0541 02231218322D
32 35 0 0 1 0 999 V2000
11.2815 -9.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1164 -10.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6851 -10.4366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0987 -11.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8967 -9.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8606 -8.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7305 -11.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4196 -10.9633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5184 -10.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5859 -8.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2076 -9.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2750 -8.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3040 -11.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8587 -9.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0769 -7.7765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9931 -11.0468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5666 -11.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3714 -10.1397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6341 -9.7696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0606 -9.6861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3038 -9.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7807 -8.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9449 -10.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0124 -8.8626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8775 -11.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9054 -7.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4378 -8.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2664 -8.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5445 -7.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2457 -11.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5626 -7.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7988 -8.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23 5 1 1 0 0 0
24 6 1 1 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
18 8 1 0 0 0 0
9 17 1 0 0 0 0
9 11 1 0 0 0 0
19 10 1 0 0 0 0
10 12 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 21 1 0 0 0 0
20 14 1 0 0 0 0
22 15 1 0 0 0 0
16 23 1 0 0 0 0
17 25 2 0 0 0 0
18 20 1 0 0 0 0
18 19 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 24 1 0 0 0 0
26 15 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
15 29 1 6 0 0 0
8 30 1 1 0 0 0
16 4 1 6 0 0 0
19 3 1 6 0 0 0
20 2 1 6 0 0 0
18 1 1 1 0 0 0
31 28 2 0 0 0 0
32 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022058
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CCC([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@@]2([H])CC(=O)CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17?,18+,19+,20+,22+,23+,24-/m1/s1
> <INCHI_KEY>
KNVADAPHVNKTEP-MKYSPFRDSA-N
> <FORMULA>
C24H38O4
> <MOLECULAR_WEIGHT>
390.5561
> <EXACT_MASS>
390.277009704
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
45.896619678382535
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,7S,9S,10R,11S,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid
> <ALOGPS_LOGP>
3.11
> <JCHEM_LOGP>
3.920806325333333
> <ALOGPS_LOGS>
-4.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.9878464561783
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595945445459592
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5821739475897946
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
108.24569999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.52e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,7S,9S,10R,11S,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022058
> <GENERIC_NAME>
7-Hydroxy-3-oxocholanoic acid
$$$$