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CHEBI:188721 - (+)-neocarzinostatin chromophore aglycone

ChEBI IDCHEBI:188721
ChEBI Name(+)-neocarzinostatin chromophore aglycone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H20O9
Net Charge0
Average Mass500.459
Monoisotopic Mass500.11073
SMILES[H][C@@]12C#C/C=C3\C(=C[C@@H](OC(=O)c4c(O)ccc5c(C)cc(OC)cc45)[C@@H]3O)C#C[C@]1([C@@]1([H])COC(=O)O1)O2
InChIInChI=1S/C28H20O9/c1-14-10-16(33-2)12-19-17(14)6-7-20(29)24(19)26(31)35-21-11-15-8-9-28(23-13-34-27(32)36-23)22(37-28)5-3-4-18(15)25(21)30/h4,6-7,10-12,21-23,25,29-30H,13H2,1-2H3/b18-4+/t21-,22-,23-,25-,28+/m1/s1
InChIKeyAFVIOXHQBSKNGE-OCAMPWMJSA-N
Species of MetaboliteComponentSourceComments
Phyllostachys violascens (ncbitaxon:1903417) stem (BTO:0001300) MetaboLights (MTBLS3970) Strain: Phyllostachys violascens cv. Viridisulcata
ChEBI Ontology
Outgoing Relation(s)
(+)-neocarzinostatin chromophore aglycone (CHEBI:188721) is a carbonyl compound (CHEBI:36586)
(+)-neocarzinostatin chromophore aglycone (CHEBI:188721) is a naphthalenes (CHEBI:25477)
IUPAC Name 
[(4S,6R,9E,11R,12R)-11-hydroxy-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
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