CHEBI:202882 - NBRI17671

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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 NBRI17671
ChEBI ID CHEBI:202882
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H44O6
Net Charge 0
Average Mass 452.632
Monoisotopic Mass 452.31379
InChI InChI=1S/C26H44O6/c1-5-6-7-8-9-10-11-12-16(2)21-25(32)24(31)20-22(18(28)15-17(3)23(20)30)26(21,4)19(29)13-14-27/h16-18,20,22-23,27-28,30,32H,5-15H2,1-4H3/t16-,17-,18+,20+,22-,23-,26-/m1/s1
InChIKey IWEABBUPFKGXLA-ZGDKZWFPSA-N
SMILES O=C1C(O)=C([C@](C(=O)CCO)(C)[C@H]2[C@H]1[C@H](O)[C@@H](C[C@@H]2O)C)[C@@H](CCCCCCCCC)C
Metabolite of Species Details
Acremonium (NCBI:txid159075) See: PubMed
ChEBI Ontology
Outgoing NBRI17671 (CHEBI:202882) is a cyclohexenones (CHEBI:48953)
IUPAC Name
(4S,4aR,5S,7R,8R,8aS)-2,5,8-trihydroxy-4-(3-hydroxypropanoyl)-4,7-dimethyl-3-[(2R)-undecan-2-yl]-4a,5,6,7,8,8a-hexahydronaphthalen-1-one
Manual Xref Database
78436926 ChemSpider
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