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CHEBI:200122 - [Ala2, Val11]cyclosporin

ChEBI IDCHEBI:200122
ChEBI Name[Ala2, Val11]cyclosporin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H107N11O12
Net Charge0
Average Mass1174.581
Monoisotopic Mass1173.81007
SMILESC/C=C/CC(C)C(O)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=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@@H](C(C)C)C(=O)N1C
InChIInChI=1S/C60H107N11O12/c1-24-25-26-38(14)50(73)49-55(78)63-40(16)56(79)66(18)31-46(72)67(19)42(27-32(2)3)53(76)64-47(36(10)11)59(82)69(21)43(28-33(4)5)52(75)61-39(15)51(74)62-41(17)57(80)70(22)45(30-35(8)9)58(81)68(20)44(29-34(6)7)54(77)65-48(37(12)13)60(83)71(49)23/h24-25,32-45,47-50,73H,26-31H2,1-23H3,(H,61,75)(H,62,74)(H,63,78)(H,64,76)(H,65,77)/b25-24+/t38?,39-,40-,41+,42-,43-,44-,45-,47-,48-,49-,50?/m0/s1
InChIKeyVLTSBRYDSJPRRG-XEWAUOHCSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[Ala2, Val11]cyclosporin (CHEBI:200122) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(3S,6R,9S,12S,15S,18S,24S,27S,30S,33S)-27-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,13,19,22,24,28-nonamethyl-3,12,18,33-tetrakis(2-methylpropyl)-15,30-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 XrefsDatabases
78436583ChemSpider