RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0161027
RefMet name	Zygadenine
Systematic name	(2R,3S,5R)-2-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-amino-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-piperidin-3-ol
Synonyms	PubChem Synonyms
Exact mass	493.303953 (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	C27H43NO7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69577 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H43NO7/c1-13-4-7-18-24(3,32)20-14(12-28(18)11-13)15-10-25-17(26(15,33)22(31)21(20)30)6-5-16-23(25,2)9-8-19(29)27(16,34 )35-25/h13-22,29-34H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1
InChIKey	NPNDUIMQBJIGQS-IDFKWMMPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1CC[C@H]2[C@](C)([C@@H]3[C@@H](CN2C1)[C@@H]1C[C@@]24[C@@H](CC[C@H]5[C@]2(C)CC[C@@H]([C@@]5(O)O4)O)[C@@]1([C@H]([C@@H]3O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Distribution of Zygadenine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Zygadenine
External Links
Pubchem CID	118701449
ChEBI ID	10130
KEGG ID	C10831
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)