CHEBI:202013 - 16-deethylindanomycin methyl ester

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 16-deethylindanomycin methyl ester
ChEBI ID CHEBI:202013
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H41NO4
Net Charge 0
Average Mass 479.661
Monoisotopic Mass 479.30356
InChI InChI=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
InChIKey HGSNVZBVAOWESL-MZJPYIAYSA-N
SMILES O=C(C=1NC=CC1)[C@H]2[C@H](C=C[C@@H]3[C@@H]2CCC3)/C=C/C=C(/[C@H]4O[C@H]([C@H](C(=O)OC)C)CC[C@H]4C)\CC
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing 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
Manual Xref Database
30771465 ChemSpider
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