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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 18:23:44 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240476

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-(Hydroxymethyl-2-furoyl)glycine

Description

5-(Hydroxymethyl-2-furoyl)glycine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 5-(Hydroxymethyl-2-furoyl)glycine.

Structure

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


  Mrv1572004221603532D          

 14 14  0  0  0  0            999 V2000
    6.3687    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866    0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291   -0.2250    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  4  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240476

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC=C(O1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO5/c10-4-5-1-2-6(14-5)8(13)9-3-7(11)12/h1-2,10H,3-4H2,(H,9,13)(H,11,12)

> <INCHI_KEY>
HBULKUDERNWOBN-UHFFFAOYSA-N

> <FORMULA>
C8H9NO5

> <MOLECULAR_WEIGHT>
199.162

> <EXACT_MASS>
199.048072394

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.589221210055936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5-(hydroxymethyl)furan-2-yl]formamido}acetic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-1.2615565153333335

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.46816365068587

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3954424325078265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9852374413517926

> <JCHEM_POLAR_SURFACE_AREA>
99.77

> <JCHEM_REFRACTIVITY>
45.202

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(hydroxymethyl)furan-2-yl]formamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      11.888   2.058   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.382   1.738   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.220  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.190   0.563   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.658   0.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.221   0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.886   0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.887  -0.564   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.553   0.206   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      15.095   1.809   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.552  -0.564   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.886   1.746   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.887  -2.104   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.628  -0.420   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    7    9                                                       
CONECT    4    5   10                                                       
CONECT    5    1    4   14                                                  
CONECT    6    2    8   14                                                  
CONECT    7    3   11   12                                                  
CONECT    8    6    9   13                                                  
CONECT    9    3    8                                                       
CONECT   10    4                                                            
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-{[5-(hydroxymethyl)furan-2-yl]formamido}acetate	HMDB

Chemical Formula

C₈H₉NO₅

Average Molecular Weight

199.162

Monoisotopic Molecular Weight

199.048072394

IUPAC Name

2-{[5-(hydroxymethyl)furan-2-yl]formamido}acetic acid

Traditional Name

{[5-(hydroxymethyl)furan-2-yl]formamido}acetic acid

CAS Registry Number

Not Available

SMILES

OCC1=CC=C(O1)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C8H9NO5/c10-4-5-1-2-6(14-5)8(13)9-3-7(11)12/h1-2,10H,3-4H2,(H,9,13)(H,11,12)

InChI Key

HBULKUDERNWOBN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
2-heteroaryl carboxamide
Furoic acid or derivatives
Furan
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Organopnictogen compound
Aromatic alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

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	-0.57	ALOGPS
logP	-1.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.77 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	45.2 m³·mol⁻¹	ChemAxon
Polarizability	18.59 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]+	140.072	30932474
DeepCCS	[M-H]-	136.719	30932474
DeepCCS	[M-2H]-	173.782	30932474
DeepCCS	[M+Na]+	149.32	30932474
AllCCS	[M+H]+	142.0	32859911
AllCCS	[M+H-H2O]+	138.0	32859911
AllCCS	[M+NH4]+	145.8	32859911
AllCCS	[M+Na]+	146.8	32859911
AllCCS	[M-H]-	141.1	32859911
AllCCS	[M+Na-2H]-	141.7	32859911
AllCCS	[M+HCOO]-	142.4	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.	1.87 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6854 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.43 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	475.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	292.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	71.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	51.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	238.3 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	281.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	625.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	618.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	171.3 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	928.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	556.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	280.0 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	259.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(Hydroxymethyl-2-furoyl)glycine	OCC1=CC=C(O1)C(=O)NCC(O)=O	2863.4	Standard polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine	OCC1=CC=C(O1)C(=O)NCC(O)=O	1868.9	Standard non polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine	OCC1=CC=C(O1)C(=O)NCC(O)=O	1983.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(Hydroxymethyl-2-furoyl)glycine,1TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(C(=O)NCC(=O)O)O1	2014.7	Semi standard non polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine,1TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)C1=CC=C(CO)O1	1995.5	Semi standard non polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine,1TMS,isomer #3	C[Si](C)(C)N(CC(=O)O)C(=O)C1=CC=C(CO)O1	2051.6	Semi standard non polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine,2TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(C(=O)NCC(=O)O[Si](C)(C)C)O1	2061.4	Semi standard non polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine,2TMS,isomer #2	C[Si](C)(C)OCC1=CC=C(C(=O)N(CC(=O)O)[Si](C)(C)C)O1	2041.9	Semi standard non polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)C1=CC=C(CO)O1)[Si](C)(C)C	2035.6	Semi standard non polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine,3TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)O1	2028.3	Semi standard non polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine,3TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)O1	2039.1	Standard non polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine,3TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)O1	2192.4	Standard polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(C(=O)NCC(=O)O)O1	2262.4	Semi standard non polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1=CC=C(CO)O1	2233.5	Semi standard non polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1=CC=C(CO)O1	2309.8	Semi standard non polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)O1	2503.7	Semi standard non polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC=C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)O1	2540.3	Semi standard non polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC=C(CO)O1)[Si](C)(C)C(C)(C)C	2500.3	Semi standard non polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	2703.6	Semi standard non polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	2625.0	Standard non polar	33892256
5-(Hydroxymethyl-2-furoyl)glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	2574.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 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 - 5-(Hydroxymethyl-2-furoyl)glycine 10V, Positive-QTOF	splash10-0ufr-5980000000-ec5dc2df94a1fff7a48d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 20V, Positive-QTOF	splash10-0fb9-9810000000-d666525832bc76919bb1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 40V, Positive-QTOF	splash10-004i-9100000000-47e11903801bd2d426b5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 10V, Negative-QTOF	splash10-0002-1900000000-ee6dcba6cdf0015a8fb4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 20V, Negative-QTOF	splash10-00xs-8900000000-b7f59e775ce3545da2f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 40V, Negative-QTOF	splash10-00di-9100000000-ff50428f78fe2cbdff90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 10V, Negative-QTOF	splash10-0fr2-9700000000-001c9145e44aeed374d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 20V, Negative-QTOF	splash10-002b-9300000000-470f4f826b8000a40a2d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 40V, Negative-QTOF	splash10-014i-9000000000-f6e34934ed85c7967be3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 10V, Positive-QTOF	splash10-0ufr-3970000000-8513fa13385092d3bc8e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 20V, Positive-QTOF	splash10-054k-9300000000-ddca8c463406149db766	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 40V, Positive-QTOF	splash10-0002-9000000000-4bc336350039258cdde5	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB093664

KNApSAcK ID

Not Available

Chemspider ID

5020627

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6537488

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 5-(Hydroxymethyl-2-furoyl)glycine (HMDB0240476)

MOL for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)

3D MOL for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)

3D SDF for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)

3D-SDF for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)

PDB for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)

3D PDB for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)

SMILES for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)

INCHI for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)

Structure for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)

3D Structure for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra