EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:230135 - 4-O-Deacetylvinflunine

ChEBI IDCHEBI:230135
ChEBI Name4-O-Deacetylvinflunine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H52F2N4O7
Net Charge0
Average Mass774.906
Monoisotopic Mass774.38041
SMILESCCC12C=CCN3CCC4(c5cc(C6(C(=O)OC)CC7CC(C(C)(F)F)CN(Cc8c6nc6ccccc86)C7)c(OC)cc5N(C)C4C(O)(C(=O)OC)C1O)C32
InChIInChI=1S/C43H52F2N4O7/c1-7-40-13-10-15-49-16-14-41(34(40)49)28-18-29(32(54-4)19-31(28)47(3)35(41)43(53,36(40)50)38(52)56-6)42(37(51)55-5)20-24-17-25(39(2,44)45)22-48(21-24)23-27-26-11-8-9-12-30(26)46-33(27)42/h8-13,18-19,24-25,34-36,46,50,53H,7,14-17,20-23H2,1-6H3
InChIKeyKOJZALZUYVNBEK-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
4-O-Deacetylvinflunine (CHEBI:230135) is a vinca alkaloid (CHEBI:27288)
IUPAC Name 
methyl 4-[16-(1,1-diluoroethyl)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Manual XrefsDatabases
128312978ChemSpider
HMDB0246553HMDB