RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139047
RefMet name	Geissospermine
Systematic name	methyl (2R)-[(3aR,9S,11aS,11bS,12S,13aS,14S)-14-ethyl-2,3,11a,12,13,13a-hexahydro-11H,11bH-1,12-ethano[1,3]oxazino[3,4,5-lm]pyrrolo[2,3-d]carbazol-9-yl][(2R,3E,12bS)-3-ethylidene-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate
Synonyms	PubChem Synonyms
Exact mass	632.372641 (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	C40H48N4O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51454 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36- 26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/b24-5-/t23-,27+,28+,29+,33+,34 +,35-,37+,38+,40-/m1/s1
InChIKey	ISDWYSGTYITCHG-OCNKQYNFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@@H]1CN2CC[C@@]34c5ccccc5N5[C@H]4[C@@H](CO[C@H]5[C@@H]([C@H]4C[C@H]5c6c(CCN5C/C/4=C/C)c4ccccc4[nH]6)C(=O)OC)[C@H]1C[C@H]23 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Strychnos alkaloids
Distribution of Geissospermine 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 Geissospermine
External Links
Pubchem CID	5281401
ChEBI ID	27776
KEGG ID	C09200
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)