RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0042898
RefMet name	Calyxinin
Systematic name	(2S,3S,26R,27S)-2,27-diamino-3,26,28-trihydroxyoctacosan-11-one
Synonyms	PubChem Synonyms
Exact mass	486.439658 (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	C28H58N2O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	30532 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C28H58N2O4/c1-24(29)27(33)21-17-14-10-12-16-20-25(32)19-15-11-8-6-4-2-3-5-7-9-13-18-22-28(34)26(30)23-31/h24,26-28,31,33- 34H,2-23,29-30H2,1H3/t24-,26-,27-,28+/m0/s1
InChIKey	UPVBMGUHAOGASW-KZZMTEEBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]([C@H](CCCCCCCC(=O)CCCCCCCCCCCCCC[C@H]([C@H](CO)N)O)O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sphingolipids
Main Class	Sphingoid bases
Sub Class	Sphingoid base analogs
Distribution of Calyxinin 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 Calyxinin
External Links
Pubchem CID	42608366
LIPID MAPS	LMSP01080037
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)