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Showing metabocard for Sec-butyl acetate (HMDB0258198)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:26:07 UTC
Update Date2021-09-26 23:14:57 UTC
HMDB IDHMDB0258198
Secondary Accession NumbersNone
Metabolite Identification
Common NameSec-butyl acetate
DescriptionPolyvinyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on Polyvinyl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sec-butyl acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sec-butyl acetate 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 HMDB0258198 (Sec-butyl acetate)

  Mrv0541 08251414102D          

  8  7  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0258198 (Sec-butyl acetate)

HMDB0258198
     RDKit          3D
Sec-butyl acetate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.8792    1.0943    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -0.2053    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -0.7024    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -0.9456   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661    0.1432   -0.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -0.2301   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    0.7531   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -1.4167    0.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621    0.8314    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    1.6753    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    1.7400    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0322    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -0.9674    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336   -1.7045    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -0.0238   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883   -1.3280   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -1.7111   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    1.2056   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297    0.2330   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    1.5912    0.3866 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  1  0
  6  7  1  0
  6  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
M  END
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3D SDF for HMDB0258198 (Sec-butyl acetate)

  Mrv0541 08251414102D          

  8  7  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258198

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3

> <INCHI_KEY>
DCKVNWZUADLDEH-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.996319737687246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butan-2-yl acetate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.2184537160000004

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0019442574831015

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.104200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sec-butyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0258198 (Sec-butyl acetate)

HMDB0258198
     RDKit          3D
Sec-butyl acetate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.8792    1.0943    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -0.2053    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -0.7024    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -0.9456   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661    0.1432   -0.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -0.2301   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    0.7531   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -1.4167    0.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621    0.8314    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    1.6753    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    1.7400    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0322    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -0.9674    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336   -1.7045    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -0.0238   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883   -1.3280   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -1.7111   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    1.2056   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297    0.2330   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    1.5912    0.3866 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  1  0
  6  7  1  0
  6  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
M  END
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PDB for HMDB0258198 (Sec-butyl acetate)

HEADER    PROTEIN                                 25-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-AUG-14         0                                  
HETATM    1  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -2.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    5                                                       
CONECT    5    2    4    8                                                  
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0258198 (Sec-butyl acetate)

COMPND    HMDB0258198
HETATM    1  C1  UNL     1      -1.879   1.094   0.951  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.162  -0.205   1.270  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.396  -0.702   0.079  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.321  -0.946  -1.062  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.666   0.143  -0.177  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.988  -0.230  -0.073  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.038   0.753  -0.370  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.218  -1.417   0.278  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.862   0.831   0.508  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.103   1.675   1.879  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.263   1.740   0.307  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.412  -0.032   2.086  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.850  -0.967   1.640  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.034  -1.705   0.374  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.513  -0.024  -1.624  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.288  -1.328  -0.630  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.982  -1.711  -1.766  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.984   1.206  -1.360  1.00  0.00           H  
HETATM   19  H11 UNL     1       4.030   0.233  -0.239  1.00  0.00           H  
HETATM   20  H12 UNL     1       3.075   1.591   0.387  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    5   14
CONECT    4   15   16   17
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   18   19   20
END
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SMILES for HMDB0258198 (Sec-butyl acetate)

CCC(C)OC(C)=O
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INCHI for HMDB0258198 (Sec-butyl acetate)

InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Polyvinyl acetic acidGenerator
Chemical FormulaC6H12O2
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
IUPAC Namebutan-2-yl acetate
Traditional Namesec-butyl acetate
CAS Registry NumberNot Available
SMILES
CCC(C)OC(C)=O
InChI Identifier
InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
InChI KeyDCKVNWZUADLDEH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 ID7472
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPolyvinyl acetate
METLIN IDNot Available
PubChem CompoundNot Available
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 ]