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CHEBI:208368 - Cyclosporin D hydroperoxide

ChEBI IDCHEBI:208368
ChEBI NameCyclosporin D hydroperoxide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC63H113N11O14
Net Charge0
Average Mass1248.660
Monoisotopic Mass1247.84685
SMILESCC(C)C[C@H]1C(=O)N[C@@H](C(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)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)C(C(O)C(C)/C=C/C(C)OO)C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N1C
InChIInChI=1S/C63H113N11O14/c1-33(2)28-44-56(79)66-50(38(11)12)62(85)70(21)45(29-34(3)4)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(30-35(5)6)59(82)72(23)47(31-36(7)8)60(83)73(24)51(39(13)14)63(86)74(25)52(53(76)40(15)26-27-41(16)88-87)57(80)67-49(37(9)10)61(84)68(19)32-48(75)69(44)20/h26-27,33-47,49-53,76,87H,28-32H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t40?,41?,42-,43+,44-,45-,46-,47-,49-,50-,51-,52?,53?/m0/s1
InChIKeyLDZYDCQVVHVHHT-BXCJHXBHSA-N
Species of MetaboliteComponentSourceComments
Tolypocladium (ncbitaxon:29909) - DOI (10.1016/00404-0399(50)1378u)
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 D hydroperoxide (CHEBI:208368) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-33-[(E)-5-hydroperoxy-1-hydroxy-2-methylhex-3-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(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
78445448ChemSpider