CHEBI:68598 - clathsterol disulfonic acid

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ChEBI Name clathsterol disulfonic acid
ChEBI ID CHEBI:68598
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C39H66O15S2
Net Charge 0
Average Mass 839.06200
Monoisotopic Mass 838.38431
InChI InChI=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
InChIKey QZCHAQYTIIGVHJ-HXIPBOOUSA-N
SMILES [H][C@@]12CCC3C[C@H](OS(O)(=O)=O)[C@H](C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([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@@]21[H])OS(O)(=O)=O
Roles Classification
Biological Role(s): 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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
Last Modified
04 October 2012