Pestalpolyol A (CHEBI:220615)

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CHEBI:220615 - Pestalpolyol A

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ChEBI ID	CHEBI:220615
ChEBI Name	Pestalpolyol A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C28H50O4
Net Charge	0
Average Mass	450.704
Monoisotopic Mass	450.37091
SMILES	CCC(=O)/C(C)=C/[C@H](C)[C@H](O)/C(C)=C/[C@H](C)[C@H](O)/C(C)=C/[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC
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

Species of Metabolite	Component	Source	Comments
Pestalotiopsisspecies CR013 (ncbitaxon:1587512)	-	PubMed (26227504)

ChEBI Ontology

Outgoing Relation(s)
	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 Xrefs	Databases
78441183	ChemSpider