CHEBI:214439 - [Thr(2),Ile(5)]Cyclosporin

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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 [Thr(2),Ile(5)]Cyclosporin
ChEBI ID CHEBI:214439
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C63H113N11O13
Net Charge 0
Average Mass 1232.661
Monoisotopic Mass 1231.85193
InChI InChI=1S/C63H113N11O13/c1-25-27-28-40(14)53(77)52-57(81)67-50(43(17)75)61(85)68(18)33-48(76)69(19)44(29-34(3)4)56(80)66-49(39(13)26-2)62(86)70(20)45(30-35(5)6)55(79)64-41(15)54(78)65-42(16)58(82)71(21)46(31-36(7)8)59(83)72(22)47(32-37(9)10)60(84)73(23)51(38(11)12)63(87)74(52)24/h25,27,34-47,49-53,75,77H,26,28-33H2,1-24H3,(H,64,79)(H,65,78)(H,66,80)(H,67,81)/b27-25+/t39?,40-,41+,42-,43-,44+,45+,46+,47+,49+,50?,51+,52+,53-/m1/s1
InChIKey IZUOWPDPGMBNCB-XSAWRUQVSA-N
SMILES O=C1N([C@H](C(=O)NC(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(CC)C)CC(C)C)C)C)[C@H](O)C)[C@H](O)[C@@H](C/C=C/C)C)C
Metabolite of Species Details
Acremonium (NCBI:txid159075) 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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing [Thr(2),Ile(5)]Cyclosporin (CHEBI:214439) is a homodetic cyclic peptide (CHEBI:24613)
IUPAC Name
(3S,6S,9S,12R,15S,18S,21S,24S,33S)-21-butan-2-yl-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3-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
78439851 ChemSpider
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