RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0203996
RefMet name	Penitrem A
Systematic name	(1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol
Synonyms	PubChem Synonyms
Exact mass	633.285717 (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	C37H44ClNO6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	143739 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	JDUWHZOLEDOQSR-JKPSMKLGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C(C)[C@@H]1[C@@H]([C@@H]2[C@]3([C@H](CC[C@]4(C)[C@]5(C)[C@@H](CC[C@@]34O)[C@H]3c4c6c(cc(c7CC(=C)[C@H]8C[C@H](C(C)(C)O3)[C@]8(c67)O)Cl)[nH]c54)O1)O2)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Indole-Diterpenoid alkaloids
Distribution of Penitrem A 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 Penitrem A
External Links
Pubchem CID	6610243
ChEBI ID	176948
EPA CompTox	DTXCID00960377
Spectral data for Penitrem A standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)