Hmdb loader

Showing metabocard for 2-Sec-Butylphenol (HMDB0245315)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:23:56 UTC
Update Date2021-09-26 22:53:43 UTC
HMDB IDHMDB0245315
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Sec-Butylphenol
Description2-Sec-Butylphenol, also known as 2-(butan-2-yl)phenol, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review a small amount of articles have been published on 2-Sec-Butylphenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-sec-butylphenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Sec-Butylphenol 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245315 (2-Sec-Butylphenol)

  Mrv1572004191604262D          

 11 11  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
    0.0000    0.8250    0.0000 C   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245315 (2-Sec-Butylphenol)

HMDB0245315
     RDKit          3D
2-Sec-Butylphenol
 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.8386   -0.0048    1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.4899    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.3027   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -0.2573   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    0.1266   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -1.0465    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -1.2216    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725   -0.2423    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    0.9366   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161    1.0900   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    2.2842   -1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -0.8303    2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    0.6604    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    0.5811    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -1.5655    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207   -0.3215    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696    1.3343   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -0.8903   -2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    0.5412   -2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -0.9447   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   -1.8426    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -2.1322    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -0.3407    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    1.7006   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    2.5727   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0245315 (2-Sec-Butylphenol)

  Mrv1572004191604262D          

 11 11  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
    0.0000    0.8250    0.0000 C   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245315

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3

> <INCHI_KEY>
NGFPWHGISWUQOI-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.49944021292332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(butan-2-yl)phenol

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.35925831

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.485470671058755

> <JCHEM_PKA_STRONGEST_BASIC>
-5.231481375202994

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.8307

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-sec-butylphenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245315 (2-Sec-Butylphenol)

HMDB0245315
     RDKit          3D
2-Sec-Butylphenol
 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.8386   -0.0048    1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.4899    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.3027   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -0.2573   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    0.1266   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -1.0465    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -1.2216    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725   -0.2423    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    0.9366   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161    1.0900   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    2.2842   -1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -0.8303    2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    0.6604    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    0.5811    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -1.5655    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207   -0.3215    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696    1.3343   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -0.8903   -2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    0.5412   -2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -0.9447   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   -1.8426    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -2.1322    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -0.3407    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    1.7006   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    2.5727   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
M  END
Download

PDB for HMDB0245315 (2-Sec-Butylphenol)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    8                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5   10                                                       
CONECT    8    2    3    9                                                  
CONECT    9    6    8   10                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
Download

3D PDB for HMDB0245315 (2-Sec-Butylphenol)

COMPND    HMDB0245315
HETATM    1  C1  UNL     1      -1.839  -0.005   1.795  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.966  -0.490   0.357  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.022   0.303  -0.530  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.225  -0.257  -1.946  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.376   0.127  -0.131  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.822  -1.047   0.471  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.150  -1.222   0.765  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.073  -0.242   0.475  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.653   0.937  -0.119  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.316   1.090  -0.409  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.943   2.284  -1.006  1.00  0.00           O  
HETATM   12  H1  UNL     1      -1.859  -0.830   2.512  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.730   0.660   2.005  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.929   0.581   1.901  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.779  -1.566   0.335  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.021  -0.322   0.038  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.370   1.334  -0.562  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.354  -0.890  -2.265  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.322   0.541  -2.704  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.098  -0.945  -1.976  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.131  -1.843   0.713  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.529  -2.132   1.243  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.115  -0.341   0.680  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.352   1.701  -0.366  1.00  0.00           H  
HETATM   25  H14 UNL     1       0.053   2.573  -1.275  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    5   17
CONECT    4   18   19   20
CONECT    5    6    6   10
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   11
CONECT   11   25
END
Download

SMILES for HMDB0245315 (2-Sec-Butylphenol)

CCC(C)C1=CC=CC=C1O
Download

INCHI for HMDB0245315 (2-Sec-Butylphenol)

InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(1-Methylpropyl)phenolChEBI
2-(2-Butyl)phenolChEBI
2-(Butan-2-yl)phenolChEBI
O-Sec-butylphenolChEBI
Ortho-sec-butylphenolHMDB
2-Sec-butylphenolMeSH
Chemical FormulaC10H14O
Average Molecular Weight150.221
Monoisotopic Molecular Weight150.104465071
IUPAC Name2-(butan-2-yl)phenol
Traditional Name2-sec-butylphenol
CAS Registry NumberNot Available
SMILES
CCC(C)C1=CC=CC=C1O
InChI Identifier
InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3
InChI KeyNGFPWHGISWUQOI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 IDNot Available
Chemspider ID6718
KEGG Compound IDC14138
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6984
PDB IDNot Available
ChEBI ID34303
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1180811
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 ]