RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137204
RefMet name	Paucin
Systematic name	(3aR-(3aalpha,4abeta,7alpha,7aalpha,8alpha,9aalpha))-7-((6-O-acetyl-beta-D-glucopyranosyl)oxy)decahydro-4a,8-dimethyl-3-methylene-azuleno(6,5-b)furan-2,5-dione
Synonyms	PubChem Synonyms
Exact mass	468.199550 (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	C23H32O10	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68261 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C23H32O10/c1-9-5-13-12(10(2)21(29)31-13)7-23(4)16(25)6-14(17(9)23)32-22-20(28)19(27)18(26)15(33-22)8-30-11(3)24/h9,12-15, 17-20,22,26-28H,2,5-8H2,1,3-4H3/t9-,12-,13-,14+,15-,17-,18-,19+,20-,22-,23-/m1/s1
InChIKey	GUDGKGBWXIZDPA-ZOWPBZTMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1C[C@@H]2[C@H](C[C@]3(C)C(=O)C[C@@H]([C@@H]13)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)O)O)O)C(=C)C(=O)O2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C15 isoprenoids
Distribution of Paucin 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 Paucin
External Links
Pubchem CID	161538
ChEBI ID	7943
KEGG ID	C09525
EPA CompTox	DTXCID60218881
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)