Mrv1652305221920492D
37 40 0 0 1 0 999 V2000
0.7294 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9055 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3987 0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9051 -0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7176 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2782 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 0.3176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4661 2.1537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8100 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9249 0.9689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0297 1.7180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3737 1.2325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1221 2.6391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2812 0.3114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7223 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 1.8632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1858 1.3777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7494 0.9421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6221 1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5903 3.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0009 -0.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 -0.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0332 0.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 -0.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6540 2.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1146 1.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5615 1.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4024 3.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8131 -0.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2111 1.3314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
7 4 1 0 0 0 0
9 8 1 0 0 0 0
13 1 1 6 0 0 0
13 4 1 0 0 0 0
14 10 1 0 0 0 0
14 11 1 0 0 0 0
15 8 1 0 0 0 0
15 10 1 0 0 0 0
16 5 1 0 0 0 0
16 13 1 6 0 0 0
17 6 1 0 0 0 0
18 12 1 0 0 0 0
19 11 1 0 0 0 0
20 12 1 0 0 0 0
21 7 1 0 0 0 0
22 17 1 0 0 0 0
22 18 1 0 0 0 0
22 19 1 0 0 0 0
23 2 1 1 0 0 0
23 9 1 0 0 0 0
23 14 1 0 0 0 0
23 18 1 0 0 0 0
24 3 1 1 0 0 0
24 16 1 0 0 0 0
24 17 1 0 0 0 0
24 20 1 0 0 0 0
25 15 2 0 0 0 0
19 26 1 6 0 0 0
20 27 1 1 0 0 0
28 21 2 0 0 0 0
29 21 1 0 0 0 0
13 30 1 1 0 0 0
14 31 1 1 0 0 0
16 32 1 1 0 0 0
17 33 1 6 0 0 0
18 34 1 6 0 0 0
19 35 1 1 0 0 0
20 36 1 6 0 0 0
22 37 1 1 0 0 0
M END
> <DATABASE_ID>
FDB022080
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](C)(CCC(O)=O)[C@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@@]([H])(O)[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16+,17+,18+,19-,20-,22+,23+,24-/m1/s1
> <INCHI_KEY>
OEKUSRBIIZNLHZ-ZHDFXGGTSA-N
> <FORMULA>
C24H38O5
> <MOLECULAR_WEIGHT>
406.5555
> <EXACT_MASS>
406.271924326
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
46.18851917339257
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,7R,9R,10R,11S,14S,15R,16R)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
> <ALOGPS_LOGP>
2.24
> <JCHEM_LOGP>
2.6899952583333335
> <ALOGPS_LOGS>
-4.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.98667664437422
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475012039836772
> <JCHEM_PKA_STRONGEST_BASIC>
-0.1783984748465538
> <JCHEM_POLAR_SURFACE_AREA>
94.83
> <JCHEM_REFRACTIVITY>
109.76119999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.10e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,7R,9R,10R,11S,14S,15R,16R)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022080
> <GENERIC_NAME>
3-Oxocholic acid
$$$$