CHEBI:80071 - Cyanopeptolin S

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ChEBI Name Cyanopeptolin S
ChEBI ID CHEBI:80071
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C40H63N9O14S
Net Charge 0
Average Mass 926.04500
Monoisotopic Mass 925.422
InChI InChI=1S/C40H63N9O14S/c1-7-21(3)30-39(58)63-23(5)31(47-35(54)28(50)20-62-64(59,60)61)36(55)44-25(15-12-18-43-40(41)42)33(52)45-26-16-17-29(51)49(37(26)56)32(22(4)8-2)38(57)48(6)27(34(53)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50-51H,7-8,12,15-20H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)
InChIKey LQLBUPVHKUILGJ-UHFFFAOYSA-N
SMILES CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)CC)N2C(O)CCC(NC(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C(O)COS(O)(=O)=O)C(C)OC1=O)C2=O
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 Cyanopeptolin S (CHEBI:80071) is a cyclodepsipeptide (CHEBI:35213)
Manual Xref Database
C15743 KEGG COMPOUND
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