Mrv0541 02231219322D 43 46 0 0 1 0 999 V2000 13.0056 -10.4104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0056 -11.2354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2910 -9.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2910 -11.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5766 -10.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5766 -11.2354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4345 -10.4104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4345 -11.2354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7200 -9.9979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7200 -11.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1491 -9.1729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1491 -9.9979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3890 -8.7981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7201 -9.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9337 -8.9180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4186 -9.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9338 -10.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2052 -8.1389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0156 -7.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2871 -7.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0976 -7.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6365 -7.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3691 -6.2721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5911 -7.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0043 -9.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1576 -8.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3746 -8.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0043 -12.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0458 -11.0047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8076 -8.9212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3466 -9.5365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6051 -10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1856 -11.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1795 -6.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4510 -5.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2614 -5.1842 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20.1070 -4.3738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4158 -5.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0718 -5.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9068 -11.6479 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2370 -12.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4943 -10.9780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3193 -12.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 8 7 1 0 0 0 0 10 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 1 1 0 0 0 0 13 11 1 0 0 0 0 7 12 1 0 0 0 0 14 13 1 0 0 0 0 9 7 1 0 0 0 0 9 14 1 0 0 0 0 15 11 1 0 0 0 0 12 11 1 0 0 0 0 16 15 1 0 0 0 0 17 12 1 0 0 0 0 17 16 1 0 0 0 0 18 15 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 23 21 1 0 0 0 0 18 24 1 6 0 0 0 1 25 1 1 0 0 0 11 26 1 1 0 0 0 13 27 1 1 0 0 0 2 28 1 1 0 0 0 7 29 1 1 0 0 0 15 30 1 6 0 0 0 9 31 1 6 0 0 0 12 32 1 6 0 0 0 8 33 1 6 0 0 0 34 23 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 2 0 0 0 0 38 36 2 0 0 0 0 39 36 1 0 0 0 0 6 40 1 6 0 0 0 41 40 2 0 0 0 0 42 40 2 0 0 0 0 43 40 1 0 0 0 0 M END > <DATABASE_ID> CHEM035444 > <DATABASE_NAME> chemdb > <SMILES> [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)S(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O > <INCHI_IDENTIFIER> InChI=1S/C26H45NO9S2/c1-15(4-7-23(30)27-10-11-37(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(38(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18-,19+,20+,21-,22-,24+,25+,26-/m1/s1 > <INCHI_KEY> IJHJZQKOSUFQCX-WZJRQFJBSA-N > <FORMULA> C26H45NO9S2 > <MOLECULAR_WEIGHT> 579.767 > <EXACT_MASS> 579.253573423 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_AVERAGE_POLARIZABILITY> 61.32060037201232 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2S,5R,7R,9R,10R,11S,14R,15R,16R)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5-sulfonic acid > <ALOGPS_LOGP> -0.86 > <JCHEM_LOGP> -1.5101862806405795 > <ALOGPS_LOGS> -3.61 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> -0.9020275531412727 > <JCHEM_PKA_STRONGEST_ACIDIC> -1.342503422266355 > <JCHEM_PKA_STRONGEST_BASIC> 0.3074926417498741 > <JCHEM_POLAR_SURFACE_AREA> 178.29999999999998 > <JCHEM_REFRACTIVITY> 140.7123 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.41e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,5R,7R,9R,10R,11S,14R,15R,16R)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5-sulfonic acid > <JCHEM_VEBER_RULE> 0 > <NAME> Taurochenodeoxycholate-3-sulfate > <CAS> 67030-59-5 $$$$