CHEBI:182730 - 2-[4-(3,6,7-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)pentanoylamino]ethanesulfonic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name 2-[4-(3,6,7-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)pentanoylamino]ethanesulfonic acid
ChEBI ID CHEBI:182730
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H45NO7S
Net Charge 0
Average Mass 515.710
Monoisotopic Mass 515.29167
InChI InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)
InChIKey XSOLDPYUICCHJX-UHFFFAOYSA-N
SMILES S(O)(=O)(=O)CCNC(=O)CCC(C1C2(C(C3C(C4(C(C(O)C3O)CC(O)CC4)C)CC2)CC1)C)C
ChEBI Ontology
Outgoing 2-[4-(3,6,7-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)pentanoylamino]ethanesulfonic acid (CHEBI:182730) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name
2-[4-(3,6,7-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)pentanoylamino]ethanesulonic acid
Manual Xref Database
11490617 ChemSpider
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