RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139111
RefMet name	Gratiogenin
Systematic name	(3S,8S,9R,10R,13R,14S,17S)-3-hydroxy-17-[(2S,5S)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Synonyms	PubChem Synonyms
Exact mass	472.355260 (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	C30H48O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68957 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C30H48O4/c1-25(2)18-9-11-21-27(5)15-13-20(29(7)16-14-24(34-29)26(3,4)33)28(27,6)17-23(32)30(21,8)19(18)10-12-22(25)31/h9, 19-22,24,31,33H,10-17H2,1-8H3/t19-,20+,21+,22+,24+,27+,28-,29+,30+/m1/s1
InChIKey	DJFUSGZOFOKWFY-HVNJZMCDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)C2=CC[C@H]3[C@]4(C)CC[C@@H]([C@@]4(C)CC(=O)[C@@]3(C)[C@@H]2CC[C@@H]1O)[C@]1(C)CC[C@@H](C(C)(C)O)O1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C30 isoprenoids
Distribution of Gratiogenin 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 Gratiogenin
External Links
Pubchem CID	441824
ChEBI ID	5540
KEGG ID	C08808
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)