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Showing metabocard for 3-(Hydroxymethyl)furan-2-carbaldehyde (HMDB0246148)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:11:02 UTC
Update Date2021-09-26 22:55:01 UTC
HMDB IDHMDB0246148
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-(Hydroxymethyl)furan-2-carbaldehyde
Description3-(Hydroxymethyl)furan-2-carbaldehyde belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. Based on a literature review a significant number of articles have been published on 3-(Hydroxymethyl)furan-2-carbaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(hydroxymethyl)furan-2-carbaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(Hydroxymethyl)furan-2-carbaldehyde 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246148 (3-(Hydroxymethyl)furan-2-carbaldehyde)

  Mrv1652309112101112D          

  9  9  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
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3D MOL for HMDB0246148 (3-(Hydroxymethyl)furan-2-carbaldehyde)

HMDB0246148
     RDKit          3D
3-(Hydroxymethyl)furan-2-carbaldehyde
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.3730    2.3335    0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    2.2912    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    1.0230    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    0.8281   -0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -0.4290   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -1.1288   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -0.2175    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -0.5202    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -1.9010    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    3.2183    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -0.8731   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -2.2051   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -0.1852    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.0509   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593   -2.1836   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7  3  2  0
  2 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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3D SDF for HMDB0246148 (3-(Hydroxymethyl)furan-2-carbaldehyde)

  Mrv1652309112101112D          

  9  9  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246148

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=C(OC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c7-3-5-1-2-9-6(5)4-8/h1-2,4,7H,3H2

> <INCHI_KEY>
CETXOEGRUBXUAL-UHFFFAOYSA-N

> <FORMULA>
C6H6O3

> <MOLECULAR_WEIGHT>
126.111

> <EXACT_MASS>
126.031694053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.767365419109936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hydroxymethyl)furan-2-carbaldehyde

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.021354962666666685

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.14879193460943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0383504941952597

> <JCHEM_POLAR_SURFACE_AREA>
50.440000000000005

> <JCHEM_REFRACTIVITY>
31.8488

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxymethyl)furan-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246148 (3-(Hydroxymethyl)furan-2-carbaldehyde)

HMDB0246148
     RDKit          3D
3-(Hydroxymethyl)furan-2-carbaldehyde
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.3730    2.3335    0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    2.2912    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    1.0230    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    0.8281   -0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -0.4290   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -1.1288   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -0.2175    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -0.5202    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -1.9010    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    3.2183    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -0.8731   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -2.2051   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -0.1852    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.0509   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593   -2.1836   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7  3  2  0
  2 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0246148 (3-(Hydroxymethyl)furan-2-carbaldehyde)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.795   0.620   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0246148 (3-(Hydroxymethyl)furan-2-carbaldehyde)

COMPND    HMDB0246148
HETATM    1  O1  UNL     1      -1.373   2.334   0.352  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.129   2.291   0.219  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.600   1.023   0.064  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.877   0.828  -0.082  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.202  -0.429  -0.194  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.021  -1.129  -0.115  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.006  -0.217   0.048  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.444  -0.520   0.181  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.629  -1.901   0.114  1.00  0.00           O  
HETATM   10  H1  UNL     1       0.402   3.218   0.222  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.198  -0.873  -0.326  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.888  -2.205  -0.168  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.802  -0.185   1.164  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.958  -0.051  -0.676  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.859  -2.184  -0.803  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4    7    7
CONECT    4    5
CONECT    5    6    6   11
CONECT    6    7   12
CONECT    7    8
CONECT    8    9   13   14
CONECT    9   15
END
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SMILES for HMDB0246148 (3-(Hydroxymethyl)furan-2-carbaldehyde)

OCC1=C(OC=C1)C=O
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INCHI for HMDB0246148 (3-(Hydroxymethyl)furan-2-carbaldehyde)

InChI=1S/C6H6O3/c7-3-5-1-2-9-6(5)4-8/h1-2,4,7H,3H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H6O3
Average Molecular Weight126.111
Monoisotopic Molecular Weight126.031694053
IUPAC Name3-(hydroxymethyl)furan-2-carbaldehyde
Traditional Name3-(hydroxymethyl)furan-2-carbaldehyde
CAS Registry NumberNot Available
SMILES
OCC1=C(OC=C1)C=O
InChI Identifier
InChI=1S/C6H6O3/c7-3-5-1-2-9-6(5)4-8/h1-2,4,7H,3H2
InChI KeyCETXOEGRUBXUAL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-aldehydes
Alternative Parents
Substituents
  • Aryl-aldehyde
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13527454
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16730373
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]