RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159303
RefMet name	Hopane-29-acetate
Systematic name	Hopane-29-acetate
Synonyms	PubChem Synonyms
Exact mass	470.412380 (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	C32H54O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	29150 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C32H54O2/c1-21(20-34-22(2)33)23-12-17-29(5)24(23)13-18-31(7)26(29)10-11-27-30(6)16-9-15-28(3,4)25(30)14-19-32(27,31)8/h21 ,23-27H,9-20H2,1-8H3/t21?,23-,24+,25+,26-,27-,29+,30+,31-,32-/m1/s1
InChIKey	QSIMBUYUBYRBSU-ALPBESCQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(COC(=O)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Hopanoids
Sub Class	Hopanoids
Distribution of Hopane-29-acetate 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 Hopane-29-acetate
External Links
Pubchem CID	441680
LIPID MAPS	LMPR04000003
ChEBI ID	5760
KEGG ID	C08627
EPA CompTox	DTXCID20964130
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)