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Showing metabocard for Butanoic anhydride (HMDB0303914)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:36:36 UTC
Update Date2021-09-24 05:36:36 UTC
HMDB IDHMDB0303914
Secondary Accession NumbersNone
Metabolite Identification
Common NameButanoic anhydride
DescriptionBUTYRIC ANHYDRIDE belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on BUTYRIC ANHYDRIDE.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303914 (Butanoic anhydride)


  Mrv1533007131514012D          

 11 10  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303914 (Butanoic anhydride)

HMDB0303914
     RDKit          3D
Butanoic anhydride
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.9267    1.0127    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097    0.0181   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -0.9437   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -0.2129   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    1.0387   -0.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -0.8201   -0.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -0.0966   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    1.1477   -0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -0.7159   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    0.3913   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -0.1314    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135    1.9760    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703    0.6311    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007    1.2642    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610    0.5779   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -0.6057   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -1.4712    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -1.7013   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -1.3265    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -1.3530   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545    0.9587   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    1.1051    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    0.0224    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155    0.4538   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -1.2193   -0.1302 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  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
  3 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0303914 (Butanoic anhydride)


  Mrv1533007131514012D          

 11 10  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303914

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
YHASWHZGWUONAO-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.197

> <EXACT_MASS>
158.094294311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.365794175324744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanoyl butanoate

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.9776896056666664

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.984989834422305

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
40.537800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyric anhydride

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303914 (Butanoic anhydride)

HMDB0303914
     RDKit          3D
Butanoic anhydride
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.9267    1.0127    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097    0.0181   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -0.9437   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -0.2129   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    1.0387   -0.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -0.8201   -0.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -0.0966   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    1.1477   -0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -0.7159   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    0.3913   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -0.1314    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135    1.9760    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703    0.6311    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007    1.2642    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610    0.5779   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -0.6057   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -1.4712    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -1.7013   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -1.3265    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -1.3530   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545    0.9587   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    1.1051    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    0.0224    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155    0.4538   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -1.2193   -0.1302 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  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
  3 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0303914 (Butanoic anhydride)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.413  -4.207   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9   11                                                  
CONECT    8    6   10   11                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0303914 (Butanoic anhydride)

COMPND    HMDB0303914
HETATM    1  C1  UNL     1      -3.927   1.013   0.396  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.810   0.018  -0.712  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.672  -0.944  -0.539  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.401  -0.213  -0.482  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.414   1.039  -0.577  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.161  -0.820  -0.326  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.027  -0.097  -0.275  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.952   1.148  -0.375  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.358  -0.716  -0.111  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.385   0.391  -0.103  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.786  -0.131   0.061  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.414   1.976   0.187  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.570   0.631   1.372  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.001   1.264   0.521  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.761   0.578  -1.666  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.751  -0.606  -0.711  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.804  -1.471   0.433  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.702  -1.701  -1.343  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.404  -1.327   0.816  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.530  -1.353  -1.011  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.354   0.959  -1.051  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.134   1.105   0.708  1.00  0.00           H  
HETATM   23  H12 UNL     1       5.068   0.022   1.122  1.00  0.00           H  
HETATM   24  H13 UNL     1       5.516   0.454  -0.540  1.00  0.00           H  
HETATM   25  H14 UNL     1       4.875  -1.219  -0.130  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   19   20
CONECT   10   11   21   22
CONECT   11   23   24   25
END
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SMILES for HMDB0303914 (Butanoic anhydride)

CCCC(=O)OC(=O)CCC
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INCHI for HMDB0303914 (Butanoic anhydride)

InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H14O3
Average Molecular Weight158.197
Monoisotopic Molecular Weight158.094294311
IUPAC Namebutanoyl butanoate
Traditional Namebutyric anhydride
CAS Registry NumberNot Available
SMILES
CCCC(=O)OC(=O)CCC
InChI Identifier
InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3
InChI KeyYHASWHZGWUONAO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Carboxylic acid anhydride
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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
PropertyValueSource
logP2.16ALOGPS
logP1.98ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.54 m³·mol⁻¹ChemAxon
Polarizability17.37 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+139.47832859911
AllCCS[M+H-H2O]+135.63432859911
AllCCS[M+Na]+144.08632859911
AllCCS[M+NH4]+143.05532859911
AllCCS[M-H]-137.65132859911
AllCCS[M+Na-2H]-139.71332859911
AllCCS[M+HCOO]-142.03732859911
DeepCCS[M+H]+134.82530932474
DeepCCS[M-H]-131.47630932474
DeepCCS[M-2H]-168.78730932474
DeepCCS[M+Na]+144.08630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanoic anhydride 10V, Positive-QTOFsplash10-0ab9-9700000000-246293ef521943581caf2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanoic anhydride 20V, Positive-QTOFsplash10-00di-9100000000-9b5bc0f4b95436e3e36d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanoic anhydride 40V, Positive-QTOFsplash10-0006-9000000000-cb6d2217740f8e4204c42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanoic anhydride 10V, Negative-QTOFsplash10-014i-9300000000-61330d96bc8dbe10904e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanoic anhydride 20V, Negative-QTOFsplash10-00kr-9100000000-66251724a332034fa5232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanoic anhydride 40V, Negative-QTOFsplash10-00kf-9000000000-96714b6d0b918cc0a3252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanoic anhydride 10V, Positive-QTOFsplash10-00dl-9000000000-f1567781738f5f32f63f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanoic anhydride 20V, Positive-QTOFsplash10-00dl-9000000000-4759e4efb79704794fa72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanoic anhydride 40V, Positive-QTOFsplash10-0006-9000000000-580836e240b20173412e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanoic anhydride 10V, Negative-QTOFsplash10-000i-9000000000-02c6e40754cf1bd419f82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanoic anhydride 20V, Negative-QTOFsplash10-05n0-9000000000-826d4130c52e2a9aadfa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanoic anhydride 40V, Negative-QTOFsplash10-014i-9000000000-35a4048c6550b3968c6f2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029774
KNApSAcK IDNot Available
Chemspider ID7510
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7798
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 ReferencesNot Available