taurocholic acid
AlkaPlorer ID: AK001820
Synonym: '', 'Cholyltaurine', 'Taurocholic acid', 'cholic acid taurine conjugate', 'Choloyl-taurine', 'Taurocholate', 'N-choloyltaurine', 'taurocholate', '3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid 24-taurine'
IUPAC Name: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Structure
SMILES: C[C@H](CCC(=O)NCCS(=O)(=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@@]21C
InChI: 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
InChIKey: WBWWGRHZICKQGZ-HQONVBJZSA-N
Source
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Properties Information
Molecule Weight: 515.7130000000003
TPSA？: 144.16
MolLogP？: 2.368100000000001
Number of H-Donors: 5
Number of H-Acceptors: 6
RingCount: 4
Activities Information
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