RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118470
RefMet name	Nidificene
Systematic name	(4S,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylene-spiro[5.5]undecane
Synonyms	PubChem Synonyms
Exact mass	395.985500 (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	C15H23Br2Cl	View other entries in RefMet with this formula
Molecular descriptors
Molfile	87115 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h11-12H,1,5-9H2,2-4H3/t11-,12-,14-,15-/m0/s1
InChIKey	REKADLCYCOKRRC-JURCDPSOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C1CC[C@@H](C(C)(C)[C@@]21CC[C@@](C)([C@H](C2)Br)Cl)Br 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 Nidificene 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 Nidificene
External Links
Pubchem CID	14865953
ChEBI ID	166675
KEGG ID	C17116
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)