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CHEBI:80051 - Triostin A

ChEBI IDCHEBI:80051
ChEBI NameTriostin A
Stars
DownloadsMolfile
FormulaC50H62N12O12S2
Net Charge0
Average Mass1087.252
Monoisotopic Mass1086.40516
SMILES[H][C@@]12CSSC[C@@]([H])(C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c3cnc4ccccc4n3)C(=O)N[C@@H](C)C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)c1cnc3ccccc3n1)COC(=O)[C@H](C(C)C)N(C)C2=O
InChIInChI=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
InChIKeyGULVULFEAVZHHC-IITWSDOJSA-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)
Triostin A (CHEBI:80051) is a cyclodepsipeptide (CHEBI:35213)
Manual XrefsDatabases
C00018695KNApSAcK
C15721KEGG COMPOUND
Registry NumbersSources
CAS:13758-27-5KEGG COMPOUND