CHEBI:80051 - Triostin A

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ChEBI Name Triostin A
ChEBI ID CHEBI:80051
Stars This entity has been manually annotated by a third party.
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Formula C50H62N12O12S2
Net Charge 0
Average Mass 1087.23000
Monoisotopic Mass 1086.405
InChI InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/t27-,28-,35+,36+,37-,38-,39-,40-/m0/s1
InChIKey GULVULFEAVZHHC-IITWSDOJSA-N
SMILES CC(C)[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC1=O)NC(=O)c1cnc3ccccc3n1)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2C
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 Triostin A (CHEBI:80051) is a cyclodepsipeptide (CHEBI:35213)
Manual Xrefs Databases
C00018695 KNApSAcK
C15721 KEGG COMPOUND
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Registry Number Type Source
13758-27-5 CAS Registry Number KEGG COMPOUND