RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0158543
RefMet name	Antheridic acid
Systematic name	(3R,5R,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
Synonyms	PubChem Synonyms
Exact mass	346.141640 (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	C19H22O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70951 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H22O6/c1-8-9-3-5-18(14(8)21)10(7-9)12(15(22)23)13-17(2)11(20)4-6-19(13,18)25-16(17)24/h7,9,11-14,20-21H,1,3-6H2,2H3,(H ,22,23)/t9-,11+,12-,13-,14+,17-,18-,19+/m1/s1
InChIKey	JTZFSLGTRUNHFY-QZVHHHNJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C1[C@@H]2CC[C@@]3(C(=C2)[C@H]([C@@H]2[C@@]4(C)[C@H](CC[C@@]32OC4=O)O)C(=O)O)[C@H]1O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Lactones
Sub Class	Gamma butyrolactones
Distribution of Antheridic 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 Antheridic acid
External Links
Pubchem CID	13888890
ChEBI ID	2750
KEGG ID	C09062
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)