CHEBI:134736 - vintafolide

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ChEBI Name vintafolide
ChEBI ID CHEBI:134736
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C86H109N21O26S2
Net Charge 0
Average Mass 1917.046
Monoisotopic Mass 1915.72941
InChI InChI=1S/C86H109N21O26S2/c1-6-82(129)35-42-36-85(78(127)132-5,64-47(21-26-106(39-42)41-82)46-12-8-9-13-50(46)95-64)49-30-48-57(34-58(49)131-4)105(3)75-84(48)23-27-107-25-11-22-83(7-2,74(84)107)76(125)86(75,130)77(126)103-104-81(128)133-28-29-134-135-40-56(73(123)124)100-70(119)55(33-62(113)114)99-69(118)54(32-61(111)112)98-67(116)51(14-10-24-90-79(87)88)96-68(117)53(31-60(109)110)94-59(108)20-19-52(72(121)122)97-66(115)43-15-17-44(18-16-43)91-37-45-38-92-65-63(93-45)71(120)102-80(89)101-65/h8-9,11-13,15-18,22,30,34,38,42,51-56,74-76,91,95,125,129-130H,6-7,10,14,19-21,23-29,31-33,35-37,39-41H2,1-5H3,(H,94,108)(H,96,117)(H,97,115)(H,98,116)(H,99,118)(H,100,119)(H,103,126)(H,104,128)(H,109,110)(H,111,112)(H,113,114)(H,121,122)(H,123,124)(H4,87,88,90)(H3,89,92,101,102,120)/t42-,51-,52-,53-,54-,55-,56-,74-,75+,76+,82-,83+,84+,85-,86-/m0/s1
InChIKey KUZYSQSABONDME-QRLOMCMNSA-N
SMILES C(C)[C@@]12[C@]3([C@]4(C=5C(N(C)[C@]4([C@](C(NNC(OCCSSC[C@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(CC[C@H](NC(=O)C6=CC=C(NCC=7N=C8C(=NC(N)=NC8=O)NC7)C=C6)C(O)=O)=O)CC(O)=O)=O)CCCNC(=N)N)=O)CC(O)=O)=O)CC(O)=O)=O)C(O)=O)=O)=O)(O)[C@@H]1O)[H])=CC(OC)=C([C@]9(C(OC)=O)C%10=C(C=%11C(=CC=CC%11)N%10)CCN%12C[C@](C[C@](C%12)(CC)O)([H])C9)C5)CCN3CC=C2)[H]
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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing vintafolide (CHEBI:134736) is a vinca alkaloid (CHEBI:27288)
Synonyms Sources
EC145 DrugCentral
vynfinit DrugCentral
Manual Xref Database
4831 DrugCentral
View more database links
Registry Number Type Source
742092-03-1 CAS Registry Number DrugCentral
Last Modified
23 February 2017