Mrv1652303182019222D          

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 9998.505910000.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.218310001.3811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.218310000.5561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.932710000.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
YMDB00770

> <DATABASE_NAME>
YMDB

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

> <INCHI_KEY>
WBWWGRHZICKQGZ-HZAMXZRMSA-N

> <FORMULA>
C26H45NO7S

> <MOLECULAR_WEIGHT>
515.703

> <EXACT_MASS>
515.291673489

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.35935612622693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(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]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.2443067183096018

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.402104140110847

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8802770884096507

> <JCHEM_PKA_STRONGEST_BASIC>
-0.053328131348413965

> <JCHEM_POLAR_SURFACE_AREA>
144.16

> <JCHEM_REFRACTIVITY>
132.19449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(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]pentanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00770

> <GENERIC_NAME>
taurocholic acid

> <SYNONYMS>
3a,7a,12a-Trihydroxy-5b-cholanic acid-24-taurine; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid 24-taurine; bile acid; Cholaic acid; Cholic acid taurine conjugate; Choloyl-taurine; cholyltaurine; n-choloyl-Taurine; N-Choloyltaurine; Taurine, N-choloyl-; taurocholate; Taurocholic acid

$$$$