RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0158825
RefMet name	Biocytin
Systematic name	(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-aminohexanoic acid
Synonyms	PubChem Synonyms
Exact mass	372.183126 (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	C16H28N4O4S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38255 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,2 3)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1
InChIKey	BAQMYDQNMFBZNA-MNXVOIDGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CCC(=O)NCCCC[C@@H](C(=O)O)N)C[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Heterocyclic compounds
Sub Class	Biotins
Distribution of Biocytin 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 Biocytin
External Links
Pubchem CID	83814
ChEBI ID	27870
KEGG ID	C05552
HMDB ID	HMDB0003134
Chemspider ID	75634
Spectral data for Biocytin 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)

Table of KEGG reactions in human pathways involving Biocytin

Rxn ID	KEGG Reaction	Enzyme
R01077	Biocytin + H2O <=> Biotin + L-Lysine	N6-D-Biotinyl-L-lysine amidohydrolase

Table of KEGG human pathways containing Biocytin

Pathway ID	Human Pathway	# of reactions
hsa00780	Biotin metabolism	1