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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:03:57 UTC

Update Date

2021-09-26 22:54:50 UTC

HMDB ID

HMDB0246022

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,4-Diaminopyridine

Description

Amifampridine, also known as ruzurgi, belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring. Based on a literature review very few articles have been published on Amifampridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4-diaminopyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4-Diaminopyridine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ruzurgi	Kegg
Firdapse	KEGG, MeSH, HMDB
3,4-Diaminopyridine	MeSH
3,4 Diaminopyridine	MeSH, HMDB
Amifampridine	MeSH, HMDB
Amifampridine phosphate	MeSH, HMDB

Chemical Formula

C₅H₇N₃

Average Molecular Weight

109.132

Monoisotopic Molecular Weight

109.063997237

IUPAC Name

4-imino-1,4-dihydropyridin-3-amine

Traditional Name

3,4-diaminopyridine

CAS Registry Number

Not Available

SMILES

NC1=CNC=CC1=N

InChI Identifier

InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)

InChI Key

OYTKINVCDFNREN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Aminopyridines and derivatives

Direct Parent

Aminopyridines and derivatives

Alternative Parents

Substituents

Aminopyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.5	ALOGPS
logP	-0.6	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	15.5	ChemAxon
pKa (Strongest Basic)	11.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	61.9 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	43.71 m³·mol⁻¹	ChemAxon
Polarizability	11.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	126.413	30932474
DeepCCS	[M-H]-	124.404	30932474
DeepCCS	[M-2H]-	160.105	30932474
DeepCCS	[M+Na]+	134.76	30932474
AllCCS	[M+H]+	122.8	32859911
AllCCS	[M+H-H2O]+	117.7	32859911
AllCCS	[M+NH4]+	127.5	32859911
AllCCS	[M+Na]+	128.8	32859911
AllCCS	[M-H]-	119.1	32859911
AllCCS	[M+Na-2H]-	121.6	32859911
AllCCS	[M+HCOO]-	124.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Diaminopyridine	NC1=CNC=CC1=N	2128.8	Standard polar	33892256
3,4-Diaminopyridine	NC1=CNC=CC1=N	1235.2	Standard non polar	33892256
3,4-Diaminopyridine	NC1=CNC=CC1=N	1385.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Diaminopyridine,1TMS,isomer #1	C[Si](C)(C)NC1=C[NH]C=CC1=N	1551.4	Semi standard non polar	33892256
3,4-Diaminopyridine,1TMS,isomer #1	C[Si](C)(C)NC1=C[NH]C=CC1=N	1477.5	Standard non polar	33892256
3,4-Diaminopyridine,1TMS,isomer #1	C[Si](C)(C)NC1=C[NH]C=CC1=N	2528.5	Standard polar	33892256
3,4-Diaminopyridine,1TMS,isomer #2	C[Si](C)(C)N1C=CC(=N)C(N)=C1	1581.3	Semi standard non polar	33892256
3,4-Diaminopyridine,1TMS,isomer #2	C[Si](C)(C)N1C=CC(=N)C(N)=C1	1491.6	Standard non polar	33892256
3,4-Diaminopyridine,1TMS,isomer #2	C[Si](C)(C)N1C=CC(=N)C(N)=C1	2749.3	Standard polar	33892256
3,4-Diaminopyridine,1TMS,isomer #3	C[Si](C)(C)N=C1C=C[NH]C=C1N	1434.1	Semi standard non polar	33892256
3,4-Diaminopyridine,1TMS,isomer #3	C[Si](C)(C)N=C1C=C[NH]C=C1N	1433.8	Standard non polar	33892256
3,4-Diaminopyridine,1TMS,isomer #3	C[Si](C)(C)N=C1C=C[NH]C=C1N	2572.6	Standard polar	33892256
3,4-Diaminopyridine,2TMS,isomer #1	C[Si](C)(C)N(C1=C[NH]C=CC1=N)[Si](C)(C)C	1517.0	Semi standard non polar	33892256
3,4-Diaminopyridine,2TMS,isomer #1	C[Si](C)(C)N(C1=C[NH]C=CC1=N)[Si](C)(C)C	1656.8	Standard non polar	33892256
3,4-Diaminopyridine,2TMS,isomer #1	C[Si](C)(C)N(C1=C[NH]C=CC1=N)[Si](C)(C)C	2042.4	Standard polar	33892256
3,4-Diaminopyridine,2TMS,isomer #2	C[Si](C)(C)NC1=CN([Si](C)(C)C)C=CC1=N	1701.0	Semi standard non polar	33892256
3,4-Diaminopyridine,2TMS,isomer #2	C[Si](C)(C)NC1=CN([Si](C)(C)C)C=CC1=N	1640.1	Standard non polar	33892256
3,4-Diaminopyridine,2TMS,isomer #2	C[Si](C)(C)NC1=CN([Si](C)(C)C)C=CC1=N	2191.7	Standard polar	33892256
3,4-Diaminopyridine,2TMS,isomer #3	C[Si](C)(C)N=C1C=C[NH]C=C1N[Si](C)(C)C	1497.9	Semi standard non polar	33892256
3,4-Diaminopyridine,2TMS,isomer #3	C[Si](C)(C)N=C1C=C[NH]C=C1N[Si](C)(C)C	1612.4	Standard non polar	33892256
3,4-Diaminopyridine,2TMS,isomer #3	C[Si](C)(C)N=C1C=C[NH]C=C1N[Si](C)(C)C	2328.0	Standard polar	33892256
3,4-Diaminopyridine,2TMS,isomer #4	C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C=C1N	1571.8	Semi standard non polar	33892256
3,4-Diaminopyridine,2TMS,isomer #4	C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C=C1N	1662.9	Standard non polar	33892256
3,4-Diaminopyridine,2TMS,isomer #4	C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C=C1N	2351.4	Standard polar	33892256
3,4-Diaminopyridine,3TMS,isomer #1	C[Si](C)(C)N(C1=CN([Si](C)(C)C)C=CC1=N)[Si](C)(C)C	1683.2	Semi standard non polar	33892256
3,4-Diaminopyridine,3TMS,isomer #1	C[Si](C)(C)N(C1=CN([Si](C)(C)C)C=CC1=N)[Si](C)(C)C	1822.8	Standard non polar	33892256
3,4-Diaminopyridine,3TMS,isomer #1	C[Si](C)(C)N(C1=CN([Si](C)(C)C)C=CC1=N)[Si](C)(C)C	1910.1	Standard polar	33892256
3,4-Diaminopyridine,3TMS,isomer #2	C[Si](C)(C)N=C1C=C[NH]C=C1N([Si](C)(C)C)[Si](C)(C)C	1515.5	Semi standard non polar	33892256
3,4-Diaminopyridine,3TMS,isomer #2	C[Si](C)(C)N=C1C=C[NH]C=C1N([Si](C)(C)C)[Si](C)(C)C	1766.0	Standard non polar	33892256
3,4-Diaminopyridine,3TMS,isomer #2	C[Si](C)(C)N=C1C=C[NH]C=C1N([Si](C)(C)C)[Si](C)(C)C	1882.4	Standard polar	33892256
3,4-Diaminopyridine,3TMS,isomer #3	C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C=C1N[Si](C)(C)C	1655.7	Semi standard non polar	33892256
3,4-Diaminopyridine,3TMS,isomer #3	C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C=C1N[Si](C)(C)C	1773.7	Standard non polar	33892256
3,4-Diaminopyridine,3TMS,isomer #3	C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C=C1N[Si](C)(C)C	2099.9	Standard polar	33892256
3,4-Diaminopyridine,4TMS,isomer #1	C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C=C1N([Si](C)(C)C)[Si](C)(C)C	1696.2	Semi standard non polar	33892256
3,4-Diaminopyridine,4TMS,isomer #1	C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C=C1N([Si](C)(C)C)[Si](C)(C)C	1911.5	Standard non polar	33892256
3,4-Diaminopyridine,4TMS,isomer #1	C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C=C1N([Si](C)(C)C)[Si](C)(C)C	1866.7	Standard polar	33892256
3,4-Diaminopyridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C[NH]C=CC1=N	1790.5	Semi standard non polar	33892256
3,4-Diaminopyridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C[NH]C=CC1=N	1672.9	Standard non polar	33892256
3,4-Diaminopyridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C[NH]C=CC1=N	2683.5	Standard polar	33892256
3,4-Diaminopyridine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=CC(=N)C(N)=C1	1809.0	Semi standard non polar	33892256
3,4-Diaminopyridine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=CC(=N)C(N)=C1	1697.5	Standard non polar	33892256
3,4-Diaminopyridine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=CC(=N)C(N)=C1	2910.2	Standard polar	33892256
3,4-Diaminopyridine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1C=C[NH]C=C1N	1697.6	Semi standard non polar	33892256
3,4-Diaminopyridine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1C=C[NH]C=C1N	1636.8	Standard non polar	33892256
3,4-Diaminopyridine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1C=C[NH]C=C1N	2679.6	Standard polar	33892256
3,4-Diaminopyridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C[NH]C=CC1=N)[Si](C)(C)C(C)(C)C	1937.6	Semi standard non polar	33892256
3,4-Diaminopyridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C[NH]C=CC1=N)[Si](C)(C)C(C)(C)C	2052.0	Standard non polar	33892256
3,4-Diaminopyridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C[NH]C=CC1=N)[Si](C)(C)C(C)(C)C	2201.6	Standard polar	33892256
3,4-Diaminopyridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CN([Si](C)(C)C(C)(C)C)C=CC1=N	2172.7	Semi standard non polar	33892256
3,4-Diaminopyridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CN([Si](C)(C)C(C)(C)C)C=CC1=N	2062.4	Standard non polar	33892256
3,4-Diaminopyridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CN([Si](C)(C)C(C)(C)C)C=CC1=N	2329.7	Standard polar	33892256
3,4-Diaminopyridine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1C=C[NH]C=C1N[Si](C)(C)C(C)(C)C	2018.6	Semi standard non polar	33892256
3,4-Diaminopyridine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1C=C[NH]C=C1N[Si](C)(C)C(C)(C)C	2006.5	Standard non polar	33892256
3,4-Diaminopyridine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1C=C[NH]C=C1N[Si](C)(C)C(C)(C)C	2545.5	Standard polar	33892256
3,4-Diaminopyridine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1N	2066.4	Semi standard non polar	33892256
3,4-Diaminopyridine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1N	2075.0	Standard non polar	33892256
3,4-Diaminopyridine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1N	2544.7	Standard polar	33892256
3,4-Diaminopyridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CN([Si](C)(C)C(C)(C)C)C=CC1=N)[Si](C)(C)C(C)(C)C	2339.6	Semi standard non polar	33892256
3,4-Diaminopyridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CN([Si](C)(C)C(C)(C)C)C=CC1=N)[Si](C)(C)C(C)(C)C	2432.4	Standard non polar	33892256
3,4-Diaminopyridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CN([Si](C)(C)C(C)(C)C)C=CC1=N)[Si](C)(C)C(C)(C)C	2205.6	Standard polar	33892256
3,4-Diaminopyridine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1C=C[NH]C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2136.0	Semi standard non polar	33892256
3,4-Diaminopyridine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1C=C[NH]C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2330.5	Standard non polar	33892256
3,4-Diaminopyridine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1C=C[NH]C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2193.5	Standard polar	33892256
3,4-Diaminopyridine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1N[Si](C)(C)C(C)(C)C	2356.4	Semi standard non polar	33892256
3,4-Diaminopyridine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1N[Si](C)(C)C(C)(C)C	2390.0	Standard non polar	33892256
3,4-Diaminopyridine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1N[Si](C)(C)C(C)(C)C	2322.6	Standard polar	33892256
3,4-Diaminopyridine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2567.6	Semi standard non polar	33892256
3,4-Diaminopyridine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2646.6	Standard non polar	33892256
3,4-Diaminopyridine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2278.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3,4-Diaminopyridine EI-B (Non-derivatized)	splash10-0a4i-9500000000-a63c0bd9a1bb53b616fd	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Diaminopyridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-7352311900-1c848af532bb5f96c1d6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Diaminopyridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Diaminopyridine 10V, Positive-QTOF	splash10-03di-0900000000-26fff8629faf8b47107f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Diaminopyridine 20V, Positive-QTOF	splash10-03di-2900000000-aeca16edcaa5f9640041	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Diaminopyridine 40V, Positive-QTOF	splash10-0udi-9000000000-a5af7b664986d05c3634	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Diaminopyridine 10V, Negative-QTOF	splash10-0a4i-0900000000-ff94645e19722e1e32e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Diaminopyridine 20V, Negative-QTOF	splash10-0a4i-0900000000-4fffbabe99bdd1adfa0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Diaminopyridine 40V, Negative-QTOF	splash10-0a4i-9600000000-d415f9f018514ffedcdb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Diaminopyridine 10V, Positive-QTOF	splash10-03di-0900000000-098c82e0975dbfe9a0ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Diaminopyridine 20V, Positive-QTOF	splash10-03di-2900000000-4ac722d417c259b9b90e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Diaminopyridine 40V, Positive-QTOF	splash10-0udl-9000000000-b26dd6b9df02cc775841	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Diaminopyridine 10V, Negative-QTOF	splash10-0a4i-0900000000-11720ab9074f1da461a6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Diaminopyridine 20V, Negative-QTOF	splash10-0a4i-1900000000-b18c16381a318d30b60a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Diaminopyridine 40V, Negative-QTOF	splash10-0a4i-4900000000-e58ed6c87021dce87f7c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11640

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3,4-Diaminopyridine (HMDB0246022)

MOL for HMDB0246022 (3,4-Diaminopyridine)

3D MOL for HMDB0246022 (3,4-Diaminopyridine)

3D SDF for HMDB0246022 (3,4-Diaminopyridine)

3D-SDF for HMDB0246022 (3,4-Diaminopyridine)

PDB for HMDB0246022 (3,4-Diaminopyridine)

3D PDB for HMDB0246022 (3,4-Diaminopyridine)

SMILES for HMDB0246022 (3,4-Diaminopyridine)

INCHI for HMDB0246022 (3,4-Diaminopyridine)

Structure for HMDB0246022 (3,4-Diaminopyridine)

3D Structure for HMDB0246022 (3,4-Diaminopyridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra