CHEBI:230653 - aplidic acid b

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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 aplidic acid b
ChEBI ID CHEBI:230653
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H37NO3
Net Charge 0
Average Mass 459.630
Monoisotopic Mass 459.27734
InChI InChI=1S/C30H37NO3/c32-29(31-23-22-24-12-5-4-6-13-24)18-10-9-16-27-25(20-21-26-15-11-17-28(26)27)14-7-2-1-3-8-19-30(33)34/h1-2,4-7,9-10,12-14,16,18,20-21,25-28H,3,8,11,15,17,19,22-23H2,(H,31,32)(H,33,34)/b2-1+,14-7+,16-9+,18-10+/t25-,26+,27+,28-/m1/s1
InChIKey QRWPHMHMPOYWGH-JUHMXDIUSA-N
SMILES O=C(NCCC1=CC=CC=C1)\C=C\C=C\[C@@H]2[C@H]3[C@@H](CCC3)C=C[C@H]2/C=C/C=C/CCCC(O)=O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing aplidic acid b (CHEBI:230653) is a organic molecular entity (CHEBI:50860)
IUPAC Name
(5E,7E)-8-[(3aR,4R,5R,7aS)-4-[(1E,3E)-5-oxo-5-(2-phenylethylamino)penta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid
Manual Xref Database
24672145 ChemSpider
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