CHEBI:224700 - Leupyrrin A1

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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 Leupyrrin A1
ChEBI ID CHEBI:224700
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H58N2O10
Net Charge 0
Average Mass 738.919
Monoisotopic Mass 738.40915
InChI InChI=1S/C41H58N2O10/c1-23(2)16-27-18-35(45)52-37-36(53-40(47)41(37,7)22-44)26(6)11-12-28-13-14-31(42-28)38-43-32(34(51-38)21-50-39(27)46)19-29-30(25(5)10-9-15-48-8)20-49-33(29)17-24(3)4/h11,13-14,19,23-24,27,32-34,36-37,42,44H,9-10,12,15-18,20-22H2,1-8H3/b26-11+,29-19-,30-25+/t27-,32?,33?,34?,36?,37?,41?/m0/s1
InChIKey KPUUXWUEEITCMH-VTBQRLAPSA-N
SMILES O=C1OCC2OC(C=3NC(CC=C(C4C(OC(C[C@@H]1CC(C)C)=O)C(C(=O)O4)(CO)C)C)=CC3)=NC2/C=C\5/C(=C(/CCCOC)\C)/COC5CC(C)C
Metabolite of Species Details
Sorangium (NCBI:txid39643) See: PubMed
ChEBI Ontology
Outgoing Leupyrrin A1 (CHEBI:224700) is a macrolide (CHEBI:25106)
IUPAC Name
(7E,17S)-12-(hydroxymethyl)-22-[(Z)-[(4Z)-4-(5-methoxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl]-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.12,5.09,13]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione
Manual Xref Database
9084043 ChemSpider
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