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CHEBI:230454 - cyclosporin A hydrogen sulfate

ChEBI IDCHEBI:230454
ChEBI Namecyclosporin A hydrogen sulfate
Stars
DefinitionA cyclosporin A derivative that is cyclosporin A in which the hydroxy group at the MeBmt (butenylmethylthreonine) amino acid is replaced by a sulfooxy group.
Last Modified9 April 2024
SubmitterAdnan
DownloadsMolfile
FormulaC62H111N11O15S
Net Charge0
Average Mass1282.699
Monoisotopic Mass1281.79818
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)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
InChIKeyCQDXGGWUGMQJHS-CGLBZJNRSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
cyclosporin A hydrogen sulfate (CHEBI:230454) is a cyclosporin A derivative (CHEBI:140151)
cyclosporin A hydrogen sulfate (CHEBI:230454) is a organic sulfate (CHEBI:25704)
cyclosporin A hydrogen sulfate (CHEBI:230454) is conjugate acid of cyclosporin A sulfate (CHEBI:229978)
Incoming Relation(s)
cyclosporin A sulfate (CHEBI:229978) is conjugate base of cyclosporin A hydrogen sulfate (CHEBI:230454)
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 hydrogen sulfate
Synonyms  Source
CsA-SO4HChEBI
cyclosporin A hydrogen sulfate (ester)ChEBI
cyclosporine hydrogen sulfateChEBI
Registry NumbersSources
CAS:121673-00-5ChEBI