RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118378
RefMet name	Polhovolide
Systematic name	[(3S,3aR,4S,6S,6aR,9aS,9bS)-3,6-diacetoxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
Synonyms	PubChem Synonyms
Exact mass	436.209720 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C23H32O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69235 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C23H32O8/c1-11(2)20(26)28-16-10-22(6,30-13(4)24)15-9-8-12(3)17(15)19-18(16)23(7,21(27)29-19)31-14(5)25/h8,11,15-19H,9-10H 2,1-7H3/t15-,16+,17?,18-,19+,22+,23+/m1/s1
InChIKey	YNZANXMCWKBMJS-OHFPVSTISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)C(=O)O[C@H]1C[C@@](C)([C@@H]2CC=C(C)C2[C@H]2[C@@H]1[C@@](C)(C(=O)O2)OC(=O)C)OC(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	Other Isoprenoids
Distribution of Polhovolide in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Polhovolide
External Links
Pubchem CID	118701362
ChEBI ID	8284
KEGG ID	C09532
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)