CHEBI:220615 - Pestalpolyol A

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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 Pestalpolyol A
ChEBI ID CHEBI:220615
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H50O4
Net Charge 0
Average Mass 450.704
Monoisotopic Mass 450.37091
InChI InChI=1S/C28H50O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h14-17,19-21,24,26-28,30-32H,11-13H2,1-10H3/b18-14+,22-16+,23-15+/t17-,19-,20-,21-,24-,26+,27-,28+/m0/s1
InChIKey RCALENMNSKMKAZ-HYIBZAJVSA-N
SMILES O=C(/C(=C/[C@@H]([C@H](O)/C(=C/[C@@H]([C@H](O)/C(=C/[C@@H]([C@H](O)[C@H](C[C@H](CC)C)C)C)/C)C)/C)C)/C)CC
Metabolite of Species Details
Pestalotiopsisspecies CR013 (NCBI:txid1587512) See: PubMed
ChEBI Ontology
Outgoing Pestalpolyol A (CHEBI:220615) is a diterpenoid (CHEBI:23849)
IUPAC Name
(4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one
Manual Xref Database
78441183 ChemSpider
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