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CHEBI:214266 - Ambruticin VS-4

ChEBI IDCHEBI:214266
ChEBI NameAmbruticin VS-4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H45NO5
Net Charge0
Average Mass487.681
Monoisotopic Mass487.32977
SMILESCC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)O)C[C@H](NC)[C@H]2O)CC=C1C
InChIInChI=1S/C29H45NO5/c1-7-25-18(3)9-12-26(35-25)19(4)14-17(2)8-10-22-20(5)23(22)11-13-27-29(33)24(30-6)15-21(34-27)16-28(31)32/h8-11,13-14,17,20-27,29-30,33H,7,12,15-16H2,1-6H3,(H,31,32)/b10-8+,13-11+,19-14+/t17-,20-,21+,22+,23+,24+,25-,26-,27+,29-/m1/s1
InChIKeyYELQROVKNIJYSH-AVZPPWFKSA-N
Species of MetaboliteComponentSourceComments
Sorangium cellulosum (ncbitaxon:56) - DOI (10.1002/jlac.1991199101161)
ChEBI Ontology
Outgoing Relation(s)
Ambruticin VS-4 (CHEBI:214266) has functional parent δ-amino acid (CHEBI:35931)
Ambruticin VS-4 (CHEBI:214266) is a organonitrogen compound (CHEBI:35352)
Ambruticin VS-4 (CHEBI:214266) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-(methylamino)oxan-2-yl]acetic acid
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