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CHEBI:68598 - clathsterol disulfonic acid

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:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
HIV-1 reverse transcriptase inhibitor  An entity which inhibits the activity of HIV-1 reverse transcriptase.
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