RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139112
RefMet name	alpha-Antiarin
Systematic name	(3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Synonyms	PubChem Synonyms
Exact mass	566.272712 (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	C29H42O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68963 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19) 4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18?,19+,20-,22+,23-,24-,25+,26+,27+,28+,29+/m1/s1
InChIKey	MFIXZHBJWSBQJA-KMPQOQAPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1CC[C@]2(C=O)[C@H]3C[C@H]([C@]4(C)[C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C1=CC(=O)OC1)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Cardanolides
Distribution of alpha-Antiarin 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 alpha-Antiarin
External Links
Pubchem CID	118701229
ChEBI ID	10214
KEGG ID	C08847
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)