CHEBI:230135 - 4-O-Deacetylvinflunine

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 4-O-Deacetylvinflunine
ChEBI ID CHEBI:230135
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H52F2N4O7
Net Charge 0
Average Mass 774.907
Monoisotopic Mass 774.38041
InChI InChI=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
InChIKey KOJZALZUYVNBEK-UHFFFAOYSA-N
SMILES FC(F)(C1CC2CC(C=3C=C4C56C7N(CC5)CC=CC7(C(O)C(O)(C6N(C4=CC3OC)C)C(OC)=O)CC)(C=8NC=9C(C8CN(C2)C1)=CC=CC9)C(OC)=O)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
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ChEBI Ontology
Outgoing 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 Xrefs Databases
128312978 ChemSpider
HMDB0246553 HMDB
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