Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38255
Common 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
RefMet Name:	Biocytin
Synonyms:	[PubChem Synonyms]
Exact Mass:	372.1831 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C16H28N4O4S
InChIKey:	BAQMYDQNMFBZNA-MNXVOIDGSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Biotin and derivatives [C0000244]
ClassyFire subclass:	Biotin and derivatives [C0000244]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CCC(=O)NCCCC[C@@H](C(=O)O)N)C[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	83814
CHEBI ID:	27870
HMDB ID:	HMDB0003134
KEGG ID:	C05552
Chemspider ID:	75634
NP-MRD ID(NMR):	NP0001253
Plant Metabolite Hub(Pmhub):	MS000000292

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	350.39 Å3 molecule-1
Toplogical Polar Sufrace Area:	133.55 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	4
logP:	2.13
Molar Refractivity:	99.46
Fraction sp3 Carbons:	0.81
sp3 Carbons:	13

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y