CHEBI:210508 - Gladiolin

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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 Gladiolin
ChEBI ID CHEBI:210508
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C45H76O10
Net Charge 0
Average Mass 777.093
Monoisotopic Mass 776.54385
InChI InChI=1S/C45H76O10/c1-31(18-13-9-8-10-15-20-37(46)27-32(2)24-25-44(51)52)26-34(4)35(5)43-28-38(47)21-17-23-39(54-7)22-16-12-11-14-19-33(3)40(48)29-41(49)36(6)42(50)30-45(53)55-43/h8-12,14-16,26,32-43,46-50H,13,17-25,27-30H2,1-7H3,(H,51,52)/b9-8+,14-11+,15-10+,16-12-,31-26+/t32?,33-,34+,35+,36-,37?,38+,39+,40-,41+,42+,43-/m0/s1
InChIKey QOJUVWWXRXLGFG-WIDAHPLTSA-N
SMILES O=C1O[C@H]([C@@H]([C@@H](/C=C(/CC/C=C/C=C/CC(O)CC(CCC(=O)O)C)\C)C)C)C[C@H](O)CCC[C@H](OC)CC=CC=CC[C@@H]([C@H](C[C@H]([C@@H]([C@@H](C1)O)C)O)O)C
Metabolite of Species Details
Burkholderia (NCBI:txid32008) See: PubMed
ChEBI Ontology
Outgoing Gladiolin (CHEBI:210508) is a lipid (CHEBI:18059)
IUPAC Name
(8E,10E,14E,16R,17R)-6-hydroxy-4,14,16-trimethyl-17-[(2S,4R,8S,10Z,12E,15S,16S,18R,19S,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]octadeca-8,10,14-trienoic acid
Manual Xref Database
78440583 ChemSpider
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