Mrv0541 02231218272D 33 36 0 0 1 0 999 V2000 14.4630 -11.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7283 -14.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3413 -9.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6360 -10.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4630 -13.5017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1774 -13.0892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7486 -13.0892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1774 -12.2641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9979 -13.5074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9912 -14.3666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9580 -12.0128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4763 -14.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9580 -13.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7486 -12.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7354 -14.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4395 -12.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4630 -11.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2332 -13.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2195 -14.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2144 -11.2287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1774 -11.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0043 -12.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4513 -13.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4444 -14.3725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0215 -11.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6634 -10.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2779 -10.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0852 -10.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0372 -13.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2473 -13.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3201 -12.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9938 -15.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6101 -11.9105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 24 2 1 6 0 0 0 3 28 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 29 1 1 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 6 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 6 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 1 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 1 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 32 1 1 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 33 1 6 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 6 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > <DATABASE_ID> FDB021953 > <DATABASE_NAME> foodb > <SMILES> [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C)[C@H](C)CCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 > <INCHI_KEY> CVNYHSDFZXHMMJ-VPUMZWJWSA-N > <FORMULA> C24H38O4 > <MOLECULAR_WEIGHT> 390.5561 > <EXACT_MASS> 390.277009704 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_AVERAGE_POLARIZABILITY> 45.515900800801035 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid > <ALOGPS_LOGP> 3.78 > <JCHEM_LOGP> 4.3547869593333335 > <ALOGPS_LOGS> -4.49 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 18.296396219790154 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.556916959655809 > <JCHEM_PKA_STRONGEST_BASIC> -1.3569565006749031 > <JCHEM_POLAR_SURFACE_AREA> 74.6 > <JCHEM_REFRACTIVITY> 108.37449999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.26e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 12-ketolithocholic acid > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB021953 > <GENERIC_NAME> 12-Ketodeoxycholic acid $$$$