CHEBI:68597 - clathsterol(2−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name clathsterol(2−)
ChEBI ID CHEBI:68597
ChEBI ASCII Name clathsterol(2-)
Definition A steroid sulfate oxoanion which is a dianion obtained by the deprotonation of both the sulfate groups of clathsterol disulfonic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C39H64O15S2
Net Charge -2
Average Mass 837.04600
Monoisotopic Mass 836.36976
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)/p-2/t22-,24?,25?,26+,27-,28-,29-,32-,33+,34+,35?,36?,37+,38+,39-/m0/s1
InChIKey QZCHAQYTIIGVHJ-HXIPBOOUSA-L
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
ChEBI Ontology
Outgoing clathsterol(2−) (CHEBI:68597) is a steroid sulfate oxoanion (CHEBI:59696)
clathsterol(2−) (CHEBI:68597) is conjugate base of clathsterol disulfonic acid (CHEBI:68598)
Incoming clathsterol (CHEBI:65640) has part clathsterol(2−) (CHEBI:68597)
clathsterol disulfonic acid (CHEBI:68598) is conjugate acid of clathsterol(2−) (CHEBI:68597)
IUPAC Name
(2α,3β,15α,16β,24ξ)-15-(acetyloxy)-22,23-bis(butanoyloxy)-16-hydroxystigmastane-2,3-diyl disulfate
Synonym Source
clathsterol dianion ChEBI
Last Modified
04 October 2012