CHEBI:201420 - Cyclosporin D

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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 Cyclosporin D
ChEBI ID CHEBI:201420
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C63H113N11O12
Net Charge 0
Average Mass 1216.662
Monoisotopic Mass 1215.85702
InChI InChI=1S/C63H113N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-53,76H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)
InChIKey ZNVBEWJRWHNZMK-UHFFFAOYSA-N
SMILES O=C1N(C(C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C)C(C(NC(C(NC(C(N(C(C(N(C(C(N(C1C(C)C)C)=O)CC(C)C)C)=O)CC(C)C)C)=O)C)=O)C)=O)CC(C)C)C(C)C)CC(C)C)C)C)C(C)C)C(O)C(CC=CC)C)C
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing Cyclosporin D (CHEBI:201420) is a oligopeptide (CHEBI:25676)
IUPAC Name
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-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)-3,21,30-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 Xref Database
4450116 ChemSpider
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