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Chemistry, part 1

Content language

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Concept information

... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > lipid > steroid > cholanoid > bile acid conjugate > bile acid taurine conjugate > sulfo((4r)-4-((3r,5s,7r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoyl)alanine

Preferred term

sulfo((4r)-4-((3r,5s,7r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoyl)alanine  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C27H45NO9S

inchi

  • InChI=1S/C27H45NO9S/c1-14(4-7-23(32)28-20(25(33)34)13-38(35,36)37)17-5-6-18-24-19(12-22(31)27(17,18)3)26(2)9-8-16(29)10-15(26)11-21(24)30/h14-22,24,29-31H,4-13H2,1-3H3,(H,28,32)(H,33,34)(H,35,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1

inchikey

  • HTKDGIAMGUMIQO-FXNHETLCSA-N

mass

  • 559.720

monoisotopicmass

  • 559.28150

smiles

  • S(O)(=O)(=O)CC(NC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C)C(O)=O

subset

  • 2_STAR

synonym EXACT

  • 3-sulo-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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]propanoic acid

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:182155

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