EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:203167 - Apratoxin A sulfoxide

ChEBI IDCHEBI:203167
ChEBI NameApratoxin A sulfoxide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H69N5O9S
Net Charge0
Average Mass856.140
Monoisotopic Mass855.48160
SMILESCC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@@H](C=C(C)C(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2=O
InChIInChI=1S/C45H69N5O9S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)59-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-60(40)57)23-28(4)39(52)47-34(24-31-16-18-33(58-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-,60?/m0/s1
InChIKeyXQTNLJKLCLNKBG-QOAIAJRASA-N
Species of MetaboliteComponentSourceComments
Moorena producens (ncbitaxon:1155739) - PubMed (24016099)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Apratoxin A sulfoxide (CHEBI:203167) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S,3S,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-29-oxo-8-oxa-29lambda4-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone