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Showing metabocard for Chromane (HMDB0250202)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:11:03 UTC
Update Date2021-09-26 23:01:32 UTC
HMDB IDHMDB0250202
Secondary Accession NumbersNone
Metabolite Identification
Common NameChromane
DescriptionChromane belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review a significant number of articles have been published on Chromane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chromane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chromane 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 HMDB0250202 (Chromane)

  Mrv1652309112109112D          

 10 11  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250202 (Chromane)

HMDB0250202
     RDKit          3D
Chromane
 20 21  0  0  0  0  0  0  0  0999 V2000
    2.6142    0.7250    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -0.6607    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -1.4027    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -0.8241   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    0.5433   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    1.2944    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    1.1491   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    0.2881    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -1.1455   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -1.5773   -0.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    1.3493    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -1.0665    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -2.4854    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770    2.3739    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    1.3287   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    2.1265    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415    0.3945    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527    0.6881   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -1.7695    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451   -1.3294   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6  1  1  0
 10  4  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
M  END
Download

3D SDF for HMDB0250202 (Chromane)

  Mrv1652309112109112D          

 10 11  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250202

> <DATABASE_NAME>
hmdb

> <SMILES>
C1COC2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6H,3,5,7H2

> <INCHI_KEY>
VZWXIQHBIQLMPN-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.178

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.961674559064265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydro-2H-1-benzopyran

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.300031721666666

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.839408048475198

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
40.4318

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chroman

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0250202 (Chromane)

HMDB0250202
     RDKit          3D
Chromane
 20 21  0  0  0  0  0  0  0  0999 V2000
    2.6142    0.7250    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -0.6607    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -1.4027    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -0.8241   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    0.5433   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    1.2944    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    1.1491   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    0.2881    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -1.1455   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -1.5773   -0.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    1.3493    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -1.0665    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -2.4854    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770    2.3739    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    1.3287   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    2.1265    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415    0.3945    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527    0.6881   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -1.7695    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451   -1.3294   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6  1  1  0
 10  4  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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PDB for HMDB0250202 (Chromane)

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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9    1                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0250202 (Chromane)

COMPND    HMDB0250202
HETATM    1  C1  UNL     1       2.614   0.725   0.296  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.758  -0.661   0.266  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.622  -1.403   0.055  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.367  -0.824  -0.126  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.251   0.543  -0.093  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.369   1.294   0.117  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.093   1.149  -0.287  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.182   0.288   0.320  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.081  -1.145  -0.123  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.764  -1.577  -0.337  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.479   1.349   0.459  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.742  -1.066   0.410  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.728  -2.485   0.031  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.277   2.374   0.143  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.344   1.329  -1.338  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.105   2.127   0.244  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.242   0.395   1.425  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.153   0.688  -0.070  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.498  -1.770   0.699  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.745  -1.329  -0.999  1.00  0.00           H  
CONECT    1    2    2    6   11
CONECT    2    3   12
CONECT    3    4    4   13
CONECT    4    5   10
CONECT    5    6    6    7
CONECT    6   14
CONECT    7    8   15   16
CONECT    8    9   17   18
CONECT    9   10   19   20
END
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SMILES for HMDB0250202 (Chromane)

C1COC2=CC=CC=C2C1
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INCHI for HMDB0250202 (Chromane)

InChI=1S/C9H10O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6H,3,5,7H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4-Dihydro-2H-1-benzopyranChEBI
3,4-Dihydrobenzo[b]pyranChEBI
Chemical FormulaC9H10O
Average Molecular Weight134.178
Monoisotopic Molecular Weight134.073164942
IUPAC Name3,4-dihydro-2H-1-benzopyran
Traditional Namechroman
CAS Registry NumberNot Available
SMILES
C1COC2=CC=CC=C2C1
InChI Identifier
InChI=1S/C9H10O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6H,3,5,7H2
InChI KeyVZWXIQHBIQLMPN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent1-benzopyrans
Alternative Parents
Substituents
  • 1-benzopyran
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 IDC00036347
Chemspider ID120093
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChromane
METLIN IDNot Available
PubChem Compound136319
PDB IDNot Available
ChEBI ID33224
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 ]