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CHEBI:226432 - Cyclosporin J

ChEBI IDCHEBI:226432
ChEBI NameCyclosporin J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H107N11O11
Net Charge0
Average Mass1146.571
Monoisotopic Mass1145.81515
SMILESCC[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIInChI=1S/C59H107N11O11/c1-25-41-55(77)64(18)31-47(71)65(19)42(26-32(2)3)53(75)63-48(37(12)13)58(80)66(20)43(27-33(4)5)51(73)60-39(16)50(72)61-40(17)54(76)68(22)45(29-35(8)9)56(78)69(23)46(30-36(10)11)57(79)70(24)49(38(14)15)59(81)67(21)44(28-34(6)7)52(74)62-41/h32-46,48-49H,25-31H2,1-24H3,(H,60,73)(H,61,72)(H,62,74)(H,63,75)/t39-,40+,41+,42-,43+,44-,45-,46-,48-,49+/m0/s1
InChIKeyJFJHGNWTEKJXNK-QJIKCMKMSA-N
Species of MetaboliteComponentSourceComments
Tolypocladium (ncbitaxon:29909) - DOI (10.1016/0031-9422(94)00711-2)
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 J (CHEBI:226432) is a homodetic cyclic peptide (CHEBI:24613)
IUPAC Name 
(3R,6S,9S,12R,15S,18R,21S,24S,30R,33S)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24,33-pentakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Manual XrefsDatabases
78442684ChemSpider