EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:219726 - Arthripenoid A

ChEBI IDCHEBI:219726
ChEBI NameArthripenoid A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H45NO8S
Net Charge0
Average Mass591.767
Monoisotopic Mass591.28659
SMILESCC[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)c1c(O)c2c(c3ncsc13)[C@@H](O)[C@@H]1[C@@]3(C)[C@@H](O)C[C@H](C(C)(C)O)O[C@@H]3CC[C@@]1(C)O2
InChIInChI=1S/C31H45NO8S/c1-9-14(2)25(38-16(4)33)15(3)20-23(35)26-21(22-27(20)41-13-32-22)24(36)28-30(7,40-26)11-10-18-31(28,8)17(34)12-19(39-18)29(5,6)37/h13-15,17-19,24-25,28,34-37H,9-12H2,1-8H3/t14-,15+,17+,18-,19-,24-,25-,28+,30-,31+/m1/s1
InChIKeyXBNTUWIGCKSSKU-WSNWQVEHSA-N
Species of MetaboliteComponentSourceComments
Arthrinium (ncbitaxon:112177) - PubMed (29797385)
ChEBI Ontology
Outgoing Relation(s)
Arthripenoid A (CHEBI:219726) is a xanthenes (CHEBI:38835)
IUPAC Name 
[(2S,3R,4R)-4-methyl-2-[(1S,2S,13R,16R,18R,20S,21S)-2,10,20-trihydroxy-18-(2-hydroxypropan-2-yl)-13,21-dimethyl-12,17-dioxa-7-thia-5-azapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3,5,8,10-tetraen-9-yl]hexan-3-yl] acetate
Manual XrefsDatabases
78439905ChemSpider