RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200996
RefMet name	Rhodotorulic acid
Systematic name	N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-N-hydroxyacetamide
Synonyms	PubChem Synonyms
Exact mass	344.169586 (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	C14H24N4O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	113254 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H24N4O6/c1-9(19)17(23)7-3-5-11-13(21)16-12(14(22)15-11)6-4-8-18(24)10(2)20/h11-12,23-24H,3-8H2,1-2H3,(H,15,22)(H,16,21 )/t11-,12-/m0/s1
InChIKey	PUWVNTVQJFSBDH-RYUDHWBXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)N(CCC[C@H]1C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Hybrid peptides
Distribution of Rhodotorulic 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 Rhodotorulic acid
External Links
Pubchem CID	688571
ChEBI ID	84731
NPAtlas DB	NPA005995
Spectral data for Rhodotorulic acid standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)