Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51669
Common Name:	Semicarbazide
Systematic Name:	hydrazinecarboxamide
RefMet Name:	Semicarbazide
Synonyms:	Aminoharnstoff; Carbamidsaeurehydrazid; Semikarbazid; carbamylhydrazine; carbazamide [PubChem Synonyms]
Exact Mass:	75.0433 (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:	CH5N3O
InChIKey:	DUIOPKIIICUYRZ-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Hydrazines and derivatives
ClassyFire direct parent:	Semicarbazides
Massbank MS spectra:	View MS spectra
SMILES:	C(=O)(N)NN
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5196
CHEBI ID:	28306
HMDB ID:	HMDB0258225
MetaCyc ID:	SEMICARBAZIDE
EPA CompTox DB:	DTXCID5023823
Plant Metabolite Hub(Pmhub):	MS000009743

Calculated physicochemical properties (?):

Heavy Atoms:	5
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	65.01 Å3 molecule-1
Toplogical Polar Sufrace Area:	81.14 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	1
logP:	-1.47
Molar Refractivity:	16.91
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.