RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0160800
RefMet name	Sapelin A
Systematic name	(2R,3R,5S)-2-(1-hydroxy-1-methyl-ethyl)-5-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]tetrahydropyran-3-ol
Synonyms	PubChem Synonyms
Exact mass	474.370910 (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	C30H50O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68883 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8, 18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19?,20+,22-,23+,24-,25-,28-,29+,30-/m1/s1
InChIKey	YHJGJKRPDMVIKU-CDLCDHOZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)[C@@H]2CC=C3[C@H](CC[C@@]4(C)C(CC[C@]34C)[C@@H]3C[C@H]([C@H](C(C)(C)O)OC3)O)[C@@]2(C)CC[C@H]1O 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 Sapelin A 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 Sapelin A
External Links
Pubchem CID	118701193
ChEBI ID	9025
KEGG ID	C08634
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)