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CHEBI:223574 - [Thr(2),Leu(5),Ala(10)]cyclosporin

ChEBI IDCHEBI:223574
ChEBI Name[Thr(2),Leu(5),Ala(10)]cyclosporin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H105N11O13
Net Charge0
Average Mass1176.553
Monoisotopic Mass1175.78933
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](CC(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@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIInChI=1S/C59H105N11O13/c1-23-24-25-36(12)49(73)48-54(78)64-46(40(16)71)58(82)65(17)30-45(72)66(18)42(27-32(4)5)53(77)63-41(26-31(2)3)57(81)68(20)44(29-34(8)9)51(75)60-37(13)50(74)61-38(14)55(79)67(19)43(28-33(6)7)52(76)62-39(15)56(80)69(21)47(35(10)11)59(83)70(48)22/h23-24,31-44,46-49,71,73H,25-30H2,1-22H3,(H,60,75)(H,61,74)(H,62,76)(H,63,77)(H,64,78)/b24-23+/t36-,37+,38-,39+,40-,41+,42+,43+,44+,46?,47+,48+,49-/m1/s1
InChIKeyLPPAMBZXYZKEIN-CHKBSSPYSA-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),Leu(5),Ala(10)]cyclosporin (CHEBI:223574) is a homodetic cyclic peptide (CHEBI:24613)
IUPAC Name 
(3S,6S,9S,12R,15S,18S,21S,24S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,10,12,15,19,25,28-nonamethyl-9,18,21,24-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
78439750ChemSpider