RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0189046
RefMet name	5alpha,8alpha-Epidioxycholesta-6,9(11),22-trien-3beta-ol
Systematic name	(1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
Synonyms	PubChem Synonyms
Exact mass	412.297745 (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	C27H40O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	104109 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H40O3/c1-18(2)7-6-8-19(3)21-9-10-22-24(21,4)13-12-23-25(5)14-11-20(28)17-26(25)15-16-27(22,23)30-29-26/h6,8,12,15-16,1 8-22,28H,7,9-11,13-14,17H2,1-5H3/b8-6+/t19-,20+,21-,22-,24-,25-,26-,27+/m1/s1
InChIKey	CAUMZAZCOGASOU-LRCFNPBWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@@]3(C)CC[C@@H](C[C@@]43C=C[C@]21OO4)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Cholesterols
Distribution of 5alpha,8alpha-Epidioxycholesta-6,9(11),22-trien-3beta-ol 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 5alpha,8alpha-Epidioxycholesta-6,9(11),22-trien-3beta-ol
External Links
Pubchem CID	15454717
ChEBI ID	215695
NPAtlas DB	NPA015157
Spectral data for 5alpha,8alpha-Epidioxycholesta-6,9(11),22-trien-3beta-ol standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)