RefMet Compound Details

RefMet ID	RM0158825
MW structure	38255 (View MW Metabolite Database details)
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
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)
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
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
Super Class	Organoheterocyclic compounds
Main Class	Heterocyclic compounds
Sub Class	Biotins
Pubchem CID	83814
ChEBI ID	27870
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