RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0012319
RefMet name	Borreverine
Systematic name	(3aR,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one
Synonyms	PubChem Synonyms
Exact mass	480.325296 (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	C32H40N4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69090 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C32H40N4/c1-20-18-24-27(30(2,3)19-20)28(29-22(14-16-33-4)21-10-6-8-12-25(21)34-29)31-15-17-36(5)32(24,31)35-26-13-9-7-11- 23(26)31/h6-13,18,24,27-28,33-35H,14-17,19H2,1-5H3/t24-,27-,28-,31+,32+/m0/s1
InChIKey	PHMBUGRSZKDHNS-QGEDZZHQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1=C[C@H]2[C@@H]([C@@H](c3c(CCNC)c4ccccc4[nH]3)[C@@]34CCN(C)[C@]24Nc2ccccc32)C(C)(C)C1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Pyrroloindoles
Distribution of Borreverine 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 Borreverine
External Links
Pubchem CID	442020
ChEBI ID	3156
KEGG ID	C09082
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)