EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:229978 - cyclosporin A sulfate

ChEBI IDCHEBI:229978
ChEBI Namecyclosporin A sulfate
Stars
DefinitionAn organosulfate oxoanion that is the conjugate base of cyclosporin A hydrogen sulfate resulting from the deprotonation of the sulfooxy group. It is a metabolite of cyclosporin A found in human bile and plasma.
Last Modified9 April 2024
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC62H110N11O15S
Net Charge-1
Average Mass1281.691
Monoisotopic Mass1280.79091
SMILESC/C=C/C[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIInChI=1S/C62H111N11O15S/c1-25-27-28-40(15)52(88-89(85,86)87)51-56(78)65-43(26-2)58(80)67(18)33-48(74)68(19)44(29-34(3)4)55(77)66-49(38(11)12)61(83)69(20)45(30-35(5)6)54(76)63-41(16)53(75)64-42(17)57(79)70(21)46(31-36(7)8)59(81)71(22)47(32-37(9)10)60(82)72(23)50(39(13)14)62(84)73(51)24/h25,27,34-47,49-52H,26,28-33H2,1-24H3,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,85,86,87)/p-1/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
InChIKeyCQDXGGWUGMQJHS-CGLBZJNRSA-M
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
bile (BTO:0000121) PubMed (2316020)
blood plasma (BTO:0000118) PubMed (2316020)
Roles Classification
Biological Roles:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
cyclosporin A sulfate (CHEBI:229978) has role drug metabolite (CHEBI:49103)
cyclosporin A sulfate (CHEBI:229978) has role human xenobiotic metabolite (CHEBI:76967)
cyclosporin A sulfate (CHEBI:229978) is a organosulfate oxoanion (CHEBI:58958)
cyclosporin A sulfate (CHEBI:229978) is conjugate base of cyclosporin A hydrogen sulfate (CHEBI:230454)
Incoming Relation(s)
cyclosporin A hydrogen sulfate (CHEBI:230454) is conjugate acid of cyclosporin A sulfate (CHEBI:229978)
IUPAC Name 
(1R,2R,4E)-1-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl]-2-methylhex-4-en-1-yl sulfate
Synonyms  Source
CsA-SO4SUBMITTER
cyclosporin A sulfate (ester)ChEBI
cyclosporin A sulphateChEBI
cyclosporine sulfateChEBI
Citations