CHEBI:72479 - halistanol sulfonic acid G

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name halistanol sulfonic acid G
ChEBI ID CHEBI:72479
Definition A steroid sulfate that is 5α-ergostane substituted by sulfate groups at positions 2, 3 and 6 (the (2β,3α,6α stereoisomer).
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C28H50O12S3
Net Charge 0
Average Mass 674.88400
Monoisotopic Mass 674.24644
InChI InChI=1S/C28H50O12S3/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-13-24(38-41(29,30)31)23-14-25(39-42(32,33)34)26(40-43(35,36)37)15-28(23,6)22(19)11-12-27(20,21)5/h16-26H,7-15H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/t17-,18+,19-,20+,21-,22-,23+,24-,25-,26-,27+,28+/m0/s1
InChIKey WBHAMVHLRVKJRH-VZAWWNCJSA-N
SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS(O)(=O)=O)[C@@]4([H])C[C@H](OS(O)(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CC[C@H](C)C(C)C
Roles Classification
Biological Role(s): anti-HIV-1 agent
An anti-HIV agent that destroys or inhibits the replication of HIV-1, the more infective and more virulent of the two types of HIV virus.
anti-HIV-2 agent
An anti-HIV agent that destroys or inhibits the replication of HIV-2, the less infective and less virulent of the two types of HIV virus.
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 halistanol sulfonic acid G (CHEBI:72479) has parent hydride 5α-ergostane (CHEBI:20652)
halistanol sulfonic acid G (CHEBI:72479) has role anti-HIV-1 agent (CHEBI:64947)
halistanol sulfonic acid G (CHEBI:72479) has role anti-HIV-2 agent (CHEBI:64949)
halistanol sulfonic acid G (CHEBI:72479) has role metabolite (CHEBI:25212)
halistanol sulfonic acid G (CHEBI:72479) is a steroid sulfate (CHEBI:16158)
halistanol sulfonic acid G (CHEBI:72479) is conjugate acid of halistanol sulfate G(3−) (CHEBI:72478)
Incoming halistanol sulfate G(3−) (CHEBI:72478) is conjugate base of halistanol sulfonic acid G (CHEBI:72479)
IUPAC Name
(2β,3α,5α,6α)-ergostane-2,3,6-triyl tris(hydrogen sulfate)
Last Modified
18 February 2013