RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0158053
RefMet name	Cotylenin F
Systematic name	(4R,5R,6R,6aS,9R,9aE,10aR)-5,9-Dihydroxy-3-isopropyl-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl 4-O-{(2R)-1-hydroxy-2-[(2S)-2-oxiranyl]-2-propany ;l}-6-O-methyl-a-D-glucopyranoside
Synonyms	PubChem Synonyms
Exact mass	626.366613 (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	C33H54O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	143820 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C33H54O11/c1-17(2)19-8-10-31(4)12-21-20(9-11-33(21,38)16-40-7)18(3)25(35)29(24(19)31)43-30-27(37)26(36)28(22(42-30)13-39- 6)44-32(5,15-34)23-14-41-23/h12,17-18,20,22-23,25-30,34-38H,8-11,13-16H2,1-7H3/b21-12+/t18-,20?,22-,23+,25-,26-,27-,28-,29-,30-,31 -,32-,33+/m1/s1
InChIKey	ZLOOJZZIGCIITD-RTZQVEJRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)C1=C2[C@H]([C@@H]([C@H](C)[C@@H]3CC[C@](COC)(C3=C[C@@]2(C)CC1)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC)O1)O[C@](C)(CO)[C@@H]1CO1)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	Other Isoprenoids
Distribution of Cotylenin F 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 Cotylenin F
External Links
Pubchem CID	11953923
ChEBI ID	3902
KEGG ID	C09078
EPA CompTox	DTXCID201076777
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)