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CHEBI:68598 - clathsterol disulfonic acid

Default Structure
ChEBI IDCHEBI:68598
ChEBI Nameclathsterol disulfonic acid
Stars
DefinitionA steroid sulfate which is 16-hydroxystigmastane-2,3-diyl disulfonic acid that is substituted by a acetyloxy group at position 15 and by butanoyloxy groups at positions 22 and 23.
Last Modified4 October 2012
Submitternamrata
DownloadsMolfile
FormulaC39H66O15S2
Net Charge0
Average Mass839.076
Monoisotopic Mass838.38431
SMILES[H][C@]1([C@H](C)C(OC(=O)CCC)C(OC(=O)CCC)C(CC)C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@@]2([H])[C@]3([H])CCC4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@@]3([H])CC[C@]12C
InChIInChI=1S/C39H66O15S2/c1-10-13-30(41)51-35(36(25(12-3)21(4)5)52-31(42)14-11-2)22(6)32-34(43)37(50-23(7)40)33-26-16-15-24-19-28(53-55(44,45)46)29(54-56(47,48)49)20-39(24,9)27(26)17-18-38(32,33)8/h21-22,24-29,32-37,43H,10-20H2,1-9H3,(H,44,45,46)(H,47,48,49)/t22-,24?,25?,26+,27-,28-,29-,32-,33+,34+,35?,36?,37+,38+,39-/m0/s1
InChIKeyQZCHAQYTIIGVHJ-HXIPBOOUSA-N
Roles Classification
Biological Roles:
HIV-1 reverse transcriptase inhibitor  An entity which inhibits the activity of HIV-1 reverse transcriptase.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
clathsterol disulfonic acid (CHEBI:68598) has parent hydride stigmastane (CHEBI:26773)
clathsterol disulfonic acid (CHEBI:68598) has role HIV-1 reverse transcriptase inhibitor (CHEBI:53756)
clathsterol disulfonic acid (CHEBI:68598) has role metabolite (CHEBI:25212)
clathsterol disulfonic acid (CHEBI:68598) is a 16β-hydroxy steroid (CHEBI:17354)
clathsterol disulfonic acid (CHEBI:68598) is a acetate ester (CHEBI:47622)
clathsterol disulfonic acid (CHEBI:68598) is a butyrate ester (CHEBI:50477)
clathsterol disulfonic acid (CHEBI:68598) is a steroid sulfate (CHEBI:16158)
clathsterol disulfonic acid (CHEBI:68598) is conjugate acid of clathsterol(2−) (CHEBI:68597)
Incoming Relation(s)
clathsterol(2−) (CHEBI:68597) is conjugate base of clathsterol disulfonic acid (CHEBI:68598)
IUPAC Name 
(2β,3α,15α,16β,24ξ)-15-(acetyloxy)-16-hydroxy-2,3-bis(sulfooxy)stigmastane-22,23-diyl dibutanoate