RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159971
RefMet name	Crasseride 2a
Systematic name	1-O-(1'S,2'S,3'R,4'R,5'S-tetrahydroxycyclopentyl)-2-(9-methylpentadecanoyl)-3-(10-methyl-hexadecanyl)-sn-glycerol
Synonyms	PubChem Synonyms
Exact mass	700.585320 (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	C41H80O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	5757 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C41H80O8/c1-5-7-9-19-25-33(3)27-21-15-12-11-13-18-24-30-47-31-35(32-48-41-39(45)37(43)38(44)40(41)46)49-36(42)29-23-17-14 -16-22-28-34(4)26-20-10-8-6-2/h33-35,37-41,43-46H,5-32H2,1-4H3/t33?,34?,35-,37-,38+,39?,40?,41+/m0/s1
InChIKey	ODUONVVMXIWFRQ-XXHAKUADSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCC(C)CCCCCCCCCOC[C@@H](CO[C@@H]1C([C@H]([C@H](C1O)O)O)O)OC(=O)CCCCCCCC(C)CCCCCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Glycerolipids
Main Class	Diradylglycerols
Sub Class	Other GL
Distribution of Crasseride 2a 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 Crasseride 2a
External Links
Pubchem CID	42607370
LIPID MAPS	LMGL00000123
ChEBI ID	191313
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)