Mrv1652307301920062D
29 32 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 2 0 0 0 0 0 0 0 0 0
0.9249 0.9689 0.0000 C 0 0 2 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 1 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
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 6 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 1 0 0 0
13 16 1 0 0 0 0
17 6 1 1 0 0 0
18 12 1 1 0 0 0
19 11 1 0 0 0 0
20 12 1 0 0 0 0
21 7 1 0 0 0 0
17 22 1 0 0 0 0
22 18 1 6 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
18 23 1 0 0 0 0
24 3 1 1 0 0 0
16 24 1 0 0 0 0
24 17 1 0 0 0 0
24 20 1 0 0 0 0
15 25 1 6 0 0 0
19 26 1 6 0 0 0
20 27 1 6 0 0 0
28 21 2 0 0 0 0
29 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030724
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
> <INCHI_KEY>
BHQCQFFYRZLCQQ-OELDTZBJSA-N
> <FORMULA>
C24H40O5
> <MOLECULAR_WEIGHT>
408.5714
> <EXACT_MASS>
408.28757439
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
47.050943062586015
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
> <JCHEM_LOGP>
2.482494456666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.2963399055959
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475012423758966
> <JCHEM_PKA_STRONGEST_BASIC>
-0.15944265438213734
> <JCHEM_POLAR_SURFACE_AREA>
97.99
> <JCHEM_REFRACTIVITY>
110.78929999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030724
> <GENERIC_NAME>
cholate
$$$$