CHEBI:210073 - Preaustinoid D

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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 Preaustinoid D
ChEBI ID CHEBI:210073
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H40O8
Net Charge 0
Average Mass 492.609
Monoisotopic Mass 492.27232
InChI InChI=1S/C27H40O8/c1-15-24(5)14-17-23(4,12-11-18(28)34-8)16(22(2,3)32)10-13-25(17,6)27(15,21(31)35-9)20(30)26(7,33)19(24)29/h16-17,32-33H,1,10-14H2,2-9H3/t16-,17+,23-,24-,25+,26+,27+/m0/s1
InChIKey JRXXIWDNTKRQEY-XEOWCUFHSA-N
SMILES O=C1[C@]2(C(=C)[C@@](C[C@H]3[C@]2(CC[C@H]([C@@]3(CCC(=O)OC)C)C(O)(C)C)C)(C)C([C@]1(O)C)=O)C(=O)OC
Metabolite of Species Details
Penicilliumspecies T2-8 (NCBI:txid1833940) See: DOI
ChEBI Ontology
Outgoing Preaustinoid D (CHEBI:210073) is a fatty acid ester (CHEBI:35748)
IUPAC Name
methyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate
Manual Xref Database
78442037 ChemSpider
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