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CHEBI:229072 - Bufotalin 3-succinoylarginine ester

ChEBI IDCHEBI:229072
ChEBI NameBufotalin 3-succinoylarginine ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H52N4O10
Net Charge0
Average Mass700.830
Monoisotopic Mass700.36834
SMILESCC(=O)OC1CC2(O)C3CCC4CC(OC(=O)CCC(=O)NC(CCCN=C(N)N)C(=O)O)CCC4(C)C3CCC2(C)C1c1ccc(=O)oc1
InChIInChI=1S/C36H52N4O10/c1-20(41)49-27-18-36(47)25-8-7-22-17-23(50-30(44)11-9-28(42)40-26(32(45)46)5-4-16-39-33(37)38)12-14-34(22,2)24(25)13-15-35(36,3)31(27)21-6-10-29(43)48-19-21/h6,10,19,22-27,31,47H,4-5,7-9,11-18H2,1-3H3,(H,40,42)(H,45,46)(H4,37,38,39)
InChIKeyZHIFTHYTXVBJCZ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
Bufotalin 3-succinoylarginine ester (CHEBI:229072) has functional parent bufanolide (CHEBI:22934)
Bufotalin 3-succinoylarginine ester (CHEBI:229072) is a steroid lactone (CHEBI:26766)
IUPAC Name 
2-[[4-[[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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