CHEBI:217760 - Nectrianolin 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 Nectrianolin B
ChEBI ID CHEBI:217760
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H38O7
Net Charge 0
Average Mass 462.583
Monoisotopic Mass 462.26175
InChI InChI=1S/C26H38O7/c1-15(9-10-25(5)16(2)7-6-8-17(25)3)11-20(28)26-21(29)13-19(23(31)24(26)33-26)14-32-22(30)12-18(4)27/h7,11,13,17-18,20,23-24,27-28,31H,6,8-10,12,14H2,1-5H3/b15-11+/t17-,18-,20+,23-,24+,25-,26-/m1/s1
InChIKey OFSSRZNLGJTEKA-WMQOLYJXSA-N
SMILES O=C1C=C([C@@H](O)[C@H]2[C@@]1(O2)[C@@H](O)/C=C(/CC[C@@]3(C(=CCC[C@H]3C)C)C)\C)COC(=O)C[C@H](O)C
Metabolite of Species Details
Nectria (NCBI:txid5133) See: DOI
ChEBI Ontology
Outgoing Nectrianolin B (CHEBI:217760) is a aliphatic alcohol (CHEBI:2571)
IUPAC Name
[(1S,2R,6S)-2-hydroxy-6-[(E,1S)-1-hydroxy-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3R)-3-hydroxybutanoate
Manual Xref Database
78439398 ChemSpider
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