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

ChEBI IDCHEBI:214439
ChEBI Name[Thr(2),Ile(5)]Cyclosporin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC63H113N11O13
Net Charge0
Average Mass1232.661
Monoisotopic Mass1231.85193
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)NC([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)CC)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/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
InChIKeyIZUOWPDPGMBNCB-XSAWRUQVSA-N
Species of MetaboliteComponentSourceComments
Acremonium (ncbitaxon:159075) - DOI (10.1007/bf01574770)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[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 XrefsDatabases
78439851ChemSpider