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Showing metabocard for 1,1-Cyclobutanedicarboxylic acid (HMDB0250639)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:44:04 UTC
Update Date2021-09-26 23:02:13 UTC
HMDB IDHMDB0250639
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,1-Cyclobutanedicarboxylic acid
Description1,1-Cyclobutanedicarboxylic acid, also known as H2CBDCA or cyclobutane-1,1-dicarboxylate, 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 a significant number of articles have been published on 1,1-Cyclobutanedicarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1-cyclobutanedicarboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1-Cyclobutanedicarboxylic acid 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 HMDB0250639 (1,1-Cyclobutanedicarboxylic acid)

  Mrv1652309112109442D          

 10 10  0  0  0  0            999 V2000
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    1.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    2.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683    1.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    2.5105    0.0000 O   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  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0250639 (1,1-Cyclobutanedicarboxylic acid)

HMDB0250639
     RDKit          3D
1,1-Cyclobutanedicarboxylic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.5537    1.4112    2.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115    1.2958    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    2.4223    0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    0.0945    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -0.4337   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    0.1561    0.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -1.5735   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -1.0367    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -0.3806   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    0.1458   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739    2.7042    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -1.5909   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -1.9869    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481   -1.0597    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -1.0577   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    0.3989    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    1.1432   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -0.6524   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  3 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0250639 (1,1-Cyclobutanedicarboxylic acid)

  Mrv1652309112109442D          

 10 10  0  0  0  0            999 V2000
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    1.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    2.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683    1.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    2.5105    0.0000 O   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  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250639

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1(CCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
CCQPAEQGAVNNIA-UHFFFAOYSA-N

> <FORMULA>
C6H8O4

> <MOLECULAR_WEIGHT>
144.126

> <EXACT_MASS>
144.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.066047756338977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclobutane-1,1-dicarboxylic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.7487260743333335

> <ALOGPS_LOGS>
0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.294305464138962

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4844167684008567

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
30.8621

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
H2cbdca

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250639 (1,1-Cyclobutanedicarboxylic acid)

HMDB0250639
     RDKit          3D
1,1-Cyclobutanedicarboxylic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.5537    1.4112    2.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115    1.2958    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    2.4223    0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    0.0945    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -0.4337   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    0.1561    0.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -1.5735   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -1.0367    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -0.3806   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    0.1458   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739    2.7042    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -1.5909   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -1.9869    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481   -1.0597    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -1.0577   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    0.3989    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    1.1432   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -0.6524   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  3 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0250639 (1,1-Cyclobutanedicarboxylic acid)

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       0.770  -0.319   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.319   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.859   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.859   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.035   3.172   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.574   3.132   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.700   4.525   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.575   3.172   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.114   3.132   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.294   4.686   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5    8                                             
CONECT    4    3    1                                                       
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0250639 (1,1-Cyclobutanedicarboxylic acid)

COMPND    HMDB0250639
HETATM    1  O1  UNL     1      -0.554   1.411   2.012  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.111   1.296   0.951  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.827   2.422   0.570  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.183   0.095   0.114  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.535  -0.434  -0.023  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.478   0.156   0.559  1.00  0.00           O  
HETATM    7  O4  UNL     1       1.795  -1.574  -0.784  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.753  -1.037   0.566  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.811  -0.381  -0.300  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.646   0.146  -1.150  1.00  0.00           C  
HETATM   11  H1  UNL     1       1.574   2.704   1.207  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.627  -1.591  -1.354  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.438  -1.987   0.085  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.948  -1.060   1.636  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.489  -1.058  -0.813  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.324   0.399   0.290  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.825   1.143  -1.570  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.344  -0.652  -1.846  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    8   10
CONECT    5    6    6    7
CONECT    7   12
CONECT    8    9   13   14
CONECT    9   10   15   16
CONECT   10   17   18
END
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SMILES for HMDB0250639 (1,1-Cyclobutanedicarboxylic acid)

OC(=O)C1(CCC1)C(O)=O
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INCHI for HMDB0250639 (1,1-Cyclobutanedicarboxylic acid)

InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
H2CbdcaChEBI
1,1-CyclobutanedicarboxylateGenerator
Cyclobutane-1,1-dicarboxylateHMDB
1,1-Cyclobutanedicarboxylic acidChEBI
Chemical FormulaC6H8O4
Average Molecular Weight144.126
Monoisotopic Molecular Weight144.042258738
IUPAC Namecyclobutane-1,1-dicarboxylic acid
Traditional NameH2cbdca
CAS Registry NumberNot Available
SMILES
OC(=O)C1(CCC1)C(O)=O
InChI Identifier
InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)
InChI KeyCCQPAEQGAVNNIA-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
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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 ID2470
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2568
PDB IDNot Available
ChEBI ID35691
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 ]