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CHEBI:65640 - clathsterol

ChEBI IDCHEBI:65640
ChEBI Nameclathsterol
Stars
DefinitionAn organic sodium salt which is the disodium salt of clathsterol disulfonic acid. It is obtained from the extract of a sponge Clathria sp. and acts as an inhibitor of HIV-1 reverse transcriptase (RT).
Last Modified26 August 2015
DownloadsMolfile
FormulaC39H64O15S2.2Na
Net Charge0
Average Mass883.040
Monoisotopic Mass882.34820
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.[Na+].[Na+]
InChIInChI=1S/C39H66O15S2.2Na/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);;/q;2*+1/p-2/t22-,24?,25?,26+,27-,28-,29-,32-,33+,34+,35?,36?,37+,38+,39-;;/m0../s1
InChIKeyHACDCFFQGRQGEQ-FYVHBMJCSA-L
Species of MetaboliteComponentSourceComments
Clathria (ncbitaxon:81539) - PubMed (11720531) MeOH-EtOAc extract
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 (CHEBI:65640) has part clathsterol(2−) (CHEBI:68597)
clathsterol (CHEBI:65640) has role HIV-1 reverse transcriptase inhibitor (CHEBI:53756)
clathsterol (CHEBI:65640) has role metabolite (CHEBI:25212)
clathsterol (CHEBI:65640) is a butyrate ester (CHEBI:50477)
clathsterol (CHEBI:65640) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
disodium (2α,3β,15α,16β,24ξ)-15-(acetyloxy)-22,23-bis(butanoyloxy)-16-hydroxystigmastane-2,3-diyl disulfate
Registry NumbersSources
Reaxys:8967792Reaxys
Citations