CHEBI:226432 - Cyclosporin J

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Cyclosporin J
ChEBI ID CHEBI:226432
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C59H107N11O11
Net Charge 0
Average Mass 1146.571
Monoisotopic Mass 1145.81515
InChI InChI=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
InChIKey JFJHGNWTEKJXNK-QJIKCMKMSA-N
SMILES O=C1N([C@H](C(=O)N[C@@H](C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(N[C@H](C(N[C@@H](C(N([C@H](C(N([C@H](C(N([C@@H]1C(C)C)C)=O)CC(C)C)C)=O)CC(C)C)C)=O)C)=O)C)=O)CC(C)C)C(C)C)CC(C)C)C)C)CC)CC(C)C)C
Metabolite of Species Details
Tolypocladium (NCBI:txid29909) See: DOI
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 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 Xref Database
78442684 ChemSpider
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