RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159299
RefMet name	Pfaffic acid
Systematic name	(1R,2S,4S,5S,8R,10R,14R,15R,18S,20R)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	440.329046 (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	C29H44O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	72217 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18- 22,30H,8-16H2,1-6H3,(H,31,32)/t18-,19-,20+,21-,22-,25+,26-,27+,28+,29+/m0/s1
InChIKey	AXDBORJNOUXIBC-FZVIGMKHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@@]6(C)CC[C@@]5([C@H]6C[C@@]34C)C(=O)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 Pfaffic acid 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 Pfaffic acid
External Links
Pubchem CID	441936
LIPID MAPS	LMPR0106250001
ChEBI ID	8036
KEGG ID	C08965
EPA CompTox	DTXCID10964189
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)