RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0022358
RefMet name	Petromyzonol
Systematic name	5alpha-Cholane-3alpha,7alpha,12alpha,24-tetrol
Synonyms	PubChem Synonyms
Sum Composition	ST 24:0;O4	View other entries in RefMet with this sum composition
Exact mass	394.308310 (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	C24H42O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36541 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3 H3/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1
InChIKey	BMSROUVLRAQRBY-JLIFGLSWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H](CCCO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@@H]1C[C@H]3O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Bile acids
Sub Class	C27 Bile acids
Distribution of Petromyzonol in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Petromyzonol
External Links
Pubchem CID	5284054
LIPID MAPS	LMST04010301
ChEBI ID	50108
KEGG ID	C16258
MetaCyc ID	CPD-7261
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)