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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 17:14:05 UTC

Update Date

2019-07-23 07:14:39 UTC

HMDB ID

HMDB0060589

Secondary Accession Numbers

HMDB60589

Metabolite Identification

Common Name

Aminofurantoin

Description

Aminofurantoin is a metabolite of nitrofurantoin. Nitrofurantoin is an antibiotic which is marketed under the following brand names; Urifast 100mg (The BID Nitrofurantoin, Brand of Cipla Uro1)Niftran, Furadantin, Furabid, Macrobid, Macrodantin, Nitrofur Mac, Nitro Macro, Nifty-SR, Martifur-MR, Martifur-100 (in India), Urantoin, and Uvamin (in Middle East). It is usually used in treating urinary tract infection. It is often used against E. coli. (Wikipedia)

Structure

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


  Mrv0541 06151310142D          

 15 16  0  0  0  0            999 V2000
   -1.4039    2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    1.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8442    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992    0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643    0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    4.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343    1.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317   -0.0581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192    1.2114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838    0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    3.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 10 12  1  4  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060589

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(O1)C=NN1CC(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4O3/c9-6-2-1-5(15-6)3-10-12-4-7(13)11-8(12)14/h1-3H,4,9H2,(H,11,13,14)

> <INCHI_KEY>
KLJOOBXQOIHZQM-UHFFFAOYSA-N

> <FORMULA>
C8H8N4O3

> <MOLECULAR_WEIGHT>
208.1741

> <EXACT_MASS>
208.059640142

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.645699580915462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(5-aminofuran-2-yl)methylidene]amino}-4-hydroxy-2,5-dihydro-1H-imidazol-2-one

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.6228593313333332

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.214253644224701

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.329413177446959

> <JCHEM_PKA_STRONGEST_BASIC>
2.7526080309348346

> <JCHEM_POLAR_SURFACE_AREA>
104.42

> <JCHEM_REFRACTIVITY>
50.81150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(5-aminofuran-2-yl)methylidene]amino}-4-hydroxy-5H-imidazol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0      -2.621   4.592   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.145   6.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.066   3.346   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.043   2.261   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.161   4.592   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.391   6.962   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.519   0.797   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.027   0.797   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.391   8.502   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -6.597   3.507   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -8.273  -0.108   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -7.503   2.261   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0     -10.983   0.321   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.562   0.321   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.636   6.057   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    5   10                                                       
CONECT    4    7   12                                                       
CONECT    5    1    3   15                                                  
CONECT    6    2    9   15                                                  
CONECT    7    4   11   13                                                  
CONECT    8   11   12   14                                                  
CONECT    9    6                                                            
CONECT   10    3   12                                                       
CONECT   11    7    8                                                       
CONECT   12    4    8   10                                                  
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(((5-Amino-2-furanyl)methylene)amino)-2,4-imidazolidinedione	HMDB
AFMAI	HMDB

Chemical Formula

C₈H₈N₄O₃

Average Molecular Weight

208.1741

Monoisotopic Molecular Weight

208.059640142

IUPAC Name

1-{[(5-aminofuran-2-yl)methylidene]amino}-4-hydroxy-2,5-dihydro-1H-imidazol-2-one

Traditional Name

1-{[(5-aminofuran-2-yl)methylidene]amino}-4-hydroxy-5H-imidazol-2-one

CAS Registry Number

Not Available

SMILES

NC1=CC=C(O1)C=NN1CC(O)=NC1=O

InChI Identifier

InChI=1S/C8H8N4O3/c9-6-2-1-5(15-6)3-10-12-4-7(13)11-8(12)14/h1-3H,4,9H2,(H,11,13,14)

InChI Key

KLJOOBXQOIHZQM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Hydantoins

Alternative Parents

Substituents

Hydantoin
Alpha-amino acid or derivatives
Semicarbazone
Dicarboximide
Furan
Heteroaromatic compound
Semicarbazide
Amino acid or derivatives
Carbonic acid derivative
Carboxylic acid derivative
Oxacycle
Azacycle
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Organic oxygen compound
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 (HMDB: HMDB0060589)

Organ

Kidney (HMDB: HMDB0060589)
Liver (HMDB: HMDB0060589)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060589)

Cellular substructure

Cytoplasm (HMDB: HMDB0060589)

Source

Endogenous

Endogenous (HMDB: HMDB0060589)

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
Water Solubility	0.83 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	-0.62	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	5.33	ChemAxon
pKa (Strongest Basic)	2.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.42 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	50.81 m³·mol⁻¹	ChemAxon
Polarizability	19.65 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	146.462	31661259
DarkChem	[M-H]-	144.744	31661259
DeepCCS	[M+H]+	140.221	30932474
DeepCCS	[M-H]-	137.296	30932474
DeepCCS	[M-2H]-	173.807	30932474
DeepCCS	[M+Na]+	149.345	30932474
AllCCS	[M+H]+	145.7	32859911
AllCCS	[M+H-H2O]+	141.5	32859911
AllCCS	[M+NH4]+	149.6	32859911
AllCCS	[M+Na]+	150.8	32859911
AllCCS	[M-H]-	144.5	32859911
AllCCS	[M+Na-2H]-	144.6	32859911
AllCCS	[M+HCOO]-	144.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.05 minutes	32390414
Predicted by Siyang on May 30, 2022	9.0929 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.32 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	576.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	279.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	74.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	45.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	245.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	293.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	644.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	598.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	105.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	769.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	188.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	513.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	407.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	192.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aminofurantoin	NC1=CC=C(O1)C=NN1CC(O)=NC1=O	3448.4	Standard polar	33892256
Aminofurantoin	NC1=CC=C(O1)C=NN1CC(O)=NC1=O	2322.6	Standard non polar	33892256
Aminofurantoin	NC1=CC=C(O1)C=NN1CC(O)=NC1=O	2395.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aminofurantoin,1TMS,isomer #1	C[Si](C)(C)OC1=NC(=O)N(N=CC2=CC=C(N)O2)C1	2414.2	Semi standard non polar	33892256
Aminofurantoin,1TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C=NN2CC(O)=NC2=O)O1	2518.6	Semi standard non polar	33892256
Aminofurantoin,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C=NN2CC(O[Si](C)(C)C)=NC2=O)O1	2558.2	Semi standard non polar	33892256
Aminofurantoin,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C=NN2CC(O[Si](C)(C)C)=NC2=O)O1	2356.8	Standard non polar	33892256
Aminofurantoin,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C=NN2CC(O[Si](C)(C)C)=NC2=O)O1	4202.4	Standard polar	33892256
Aminofurantoin,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(C=NN2CC(O)=NC2=O)O1)[Si](C)(C)C	2463.7	Semi standard non polar	33892256
Aminofurantoin,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(C=NN2CC(O)=NC2=O)O1)[Si](C)(C)C	2363.8	Standard non polar	33892256
Aminofurantoin,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(C=NN2CC(O)=NC2=O)O1)[Si](C)(C)C	4021.0	Standard polar	33892256
Aminofurantoin,3TMS,isomer #1	C[Si](C)(C)OC1=NC(=O)N(N=CC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)O2)C1	2442.6	Semi standard non polar	33892256
Aminofurantoin,3TMS,isomer #1	C[Si](C)(C)OC1=NC(=O)N(N=CC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)O2)C1	2422.4	Standard non polar	33892256
Aminofurantoin,3TMS,isomer #1	C[Si](C)(C)OC1=NC(=O)N(N=CC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)O2)C1	3987.9	Standard polar	33892256
Aminofurantoin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(=O)N(N=CC2=CC=C(N)O2)C1	2641.8	Semi standard non polar	33892256
Aminofurantoin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C=NN2CC(O)=NC2=O)O1	2755.2	Semi standard non polar	33892256
Aminofurantoin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C=NN2CC(O[Si](C)(C)C(C)(C)C)=NC2=O)O1	2954.5	Semi standard non polar	33892256
Aminofurantoin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C=NN2CC(O[Si](C)(C)C(C)(C)C)=NC2=O)O1	2749.0	Standard non polar	33892256
Aminofurantoin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C=NN2CC(O[Si](C)(C)C(C)(C)C)=NC2=O)O1	4164.0	Standard polar	33892256
Aminofurantoin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(C=NN2CC(O)=NC2=O)O1)[Si](C)(C)C(C)(C)C	2847.6	Semi standard non polar	33892256
Aminofurantoin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(C=NN2CC(O)=NC2=O)O1)[Si](C)(C)C(C)(C)C	2787.9	Standard non polar	33892256
Aminofurantoin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(C=NN2CC(O)=NC2=O)O1)[Si](C)(C)C(C)(C)C	4018.5	Standard polar	33892256
Aminofurantoin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(=O)N(N=CC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O2)C1	3005.2	Semi standard non polar	33892256
Aminofurantoin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(=O)N(N=CC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O2)C1	2996.1	Standard non polar	33892256
Aminofurantoin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(=O)N(N=CC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O2)C1	4030.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aminofurantoin GC-MS (1 TMS) - 70eV, Positive	splash10-05fu-9730000000-22539e0ac3e8a6440b74	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminofurantoin GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ti-5900000000-f75e84f856b04d3f86ff	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminofurantoin 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 - Aminofurantoin 10V, Positive-QTOF	splash10-0a4r-2890000000-f3c90924649769cc09a1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminofurantoin 20V, Positive-QTOF	splash10-052f-3910000000-b9cb2ff85c2288d3991b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminofurantoin 40V, Positive-QTOF	splash10-0006-9200000000-2a30138f16c1c9ee75de	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminofurantoin 10V, Negative-QTOF	splash10-0a4i-1590000000-bc286400f49a89053818	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminofurantoin 20V, Negative-QTOF	splash10-052f-9220000000-1ec27d3a21810e250d7e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminofurantoin 40V, Negative-QTOF	splash10-0006-9000000000-6e209a8344574132f02e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminofurantoin 10V, Positive-QTOF	splash10-0a4i-0090000000-630db7e508fb417bc44d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminofurantoin 20V, Positive-QTOF	splash10-0a4i-7920000000-2bf7f6508a6dc6c5a777	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminofurantoin 40V, Positive-QTOF	splash10-0adl-8900000000-e83b0290ba3dff61a689	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminofurantoin 10V, Negative-QTOF	splash10-0a4i-4090000000-e5894d7aba2abb0ae967	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminofurantoin 20V, Negative-QTOF	splash10-0007-9410000000-1c96add458847b2d50d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminofurantoin 40V, Negative-QTOF	splash10-0006-9300000000-32217d3338a91bae6218	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159920

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

Not Available

Showing metabocard for Aminofurantoin (HMDB0060589)

MOL for HMDB0060589 (Aminofurantoin)

3D MOL for HMDB0060589 (Aminofurantoin)

3D SDF for HMDB0060589 (Aminofurantoin)

3D-SDF for HMDB0060589 (Aminofurantoin)

PDB for HMDB0060589 (Aminofurantoin)

3D PDB for HMDB0060589 (Aminofurantoin)

SMILES for HMDB0060589 (Aminofurantoin)

INCHI for HMDB0060589 (Aminofurantoin)

Structure for HMDB0060589 (Aminofurantoin)

3D Structure for HMDB0060589 (Aminofurantoin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra