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Showing metabocard for (-)-Camphanic acid (HMDB0341110)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:04:34 UTC
Update Date2022-09-22 18:35:00 UTC
HMDB IDHMDB0341110
Secondary Accession NumbersNone
Metabolite Identification
Common Name(-)-Camphanic acid
Description(-)-Camphanic acid belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Based on a literature review a significant number of articles have been published on (-)-Camphanic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341110 ((-)-Camphanic acid)


  Mrv1652309092221422D          

 14 15  0  0  1  0            999 V2000
    0.2085    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2050    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.6957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9195   -0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    0.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -1.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -1.9332    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
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
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3D MOL for HMDB0341110 ((-)-Camphanic acid)

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3D SDF for HMDB0341110 ((-)-Camphanic acid)

  Mrv1652309092221422D          

 14 15  0  0  1  0            999 V2000
    0.2085    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2050    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.6957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9195   -0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    0.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -1.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -1.9332    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
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341110

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)[C@@]2(C)CC[C@@]1(OC2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)/t9-,10+/m0/s1

> <INCHI_KEY>
KPWKPGFLZGMMFX-VHSXEESVSA-N

> <FORMULA>
C10H14O4

> <MOLECULAR_WEIGHT>
198.218

> <EXACT_MASS>
198.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.695131992967816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid

> <JCHEM_LOGP>
1.7284588716666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.754798648770426

> <JCHEM_PKA_STRONGEST_BASIC>
-7.158116584912268

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
46.91730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341110 ((-)-Camphanic acid)
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PDB for HMDB0341110 ((-)-Camphanic acid)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       0.389   0.683   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.864   0.241   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.389  -0.201   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.249   1.781   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.249   3.321   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.916   1.011   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.916  -0.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.249  -1.299   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.583  -0.529   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.583   1.011   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.917   1.781   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.249  -2.839   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.583  -3.609   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.916  -3.609   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    8                                             
CONECT    3    2                                                            
CONECT    4    2    5    6   10                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    2    9   12                                             
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

Download
3D PDB for HMDB0341110 ((-)-Camphanic acid)
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SMILES for HMDB0341110 ((-)-Camphanic acid)
CC1(C)[C@@]2(C)CC[C@@]1(OC2=O)C(O)=O
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INCHI for HMDB0341110 ((-)-Camphanic acid)
InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)/t9-,10+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(-)-CamphanateGenerator
Chemical FormulaC18H28O6
Average Molecular Weight340.416
Monoisotopic Molecular Weight340.188588622
IUPAC Name(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
Traditional Name(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]C12OC3(CCCCC3)OC1([H])C([H])(O)C([H])(O)[C@]1([H])OC3(CCCCC3)O[C@]21[H]
InChI Identifier
InChI=1S/C18H28O6/c19-11-12(20)14-16(24-18(22-14)9-5-2-6-10-18)15-13(11)21-17(23-15)7-3-1-4-8-17/h11-16,19-20H,1-10H2/t11?,12?,13-,14?,15-,16?/m0/s1
InChI KeyPHAPESVEHHOBEI-RXXBEBQJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassLactones  
Sub ClassDelta valerolactones  
Direct ParentDelta valerolactones  
Alternative Parents
Substituents
  • Delta valerolactone
    • 

  • Delta_valerolactone
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Gamma butyrolactone
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Tetrahydrofuran
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP1.73ChemAxon
pKa (Strongest Acidic)3.75ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.92 m³·mol⁻¹ChemAxon
Polarizability19.7 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
UrineDetected 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 ID628285  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound719817  
PDB IDNot Available
ChEBI ID167722  
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. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864  ]