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CHEBI:202013 - 16-deethylindanomycin methyl ester

ChEBI IDCHEBI:202013
ChEBI Name16-deethylindanomycin methyl ester
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SubmitterMetaboLights
DownloadsMolfile
FormulaC30H41NO4
Net Charge0
Average Mass479.661
Monoisotopic Mass479.30356
SMILESCC/C(=C\C=C\[C@H]1C=C[C@H]2CCC[C@@H]2[C@H]1C(=O)c1cccn1)[C@H]1O[C@H]([C@@H](C)C(=O)OC)CC[C@H]1C
InChIInChI=1S/C30H41NO4/c1-5-21(29-19(2)14-17-26(35-29)20(3)30(33)34-4)9-6-11-23-16-15-22-10-7-12-24(22)27(23)28(32)25-13-8-18-31-25/h6,8-9,11,13,15-16,18-20,22-24,26-27,29,31H,5,7,10,12,14,17H2,1-4H3/b11-6+,21-9+/t19-,20-,22-,23+,24+,26+,27+,29+/m1/s1
InChIKeyHGSNVZBVAOWESL-MZJPYIAYSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (23639115)
ChEBI Ontology
Outgoing Relation(s)
16-deethylindanomycin methyl ester (CHEBI:202013) is a aromatic ketone (CHEBI:76224)
IUPAC Name 
methyl (2R)-2-[(2S,5R,6S)-6-[(3E,5E)-6-[(3aS,4R,5R,7aR)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate
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