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Showing metabocard for Corey PG-lactone diol (HMDB0341299)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:15:43 UTC
Update Date2022-09-22 18:34:46 UTC
HMDB IDHMDB0341299
Secondary Accession NumbersNone
Metabolite Identification
Common NameCorey PG-lactone diol
DescriptionCorey PG-lactone diol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on Corey PG-lactone diol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341299 (Corey PG-lactone diol)

  Mrv1652309092222532D          

 21 22  0  0  0  0            999 V2000
    3.4282   -0.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    1.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2861    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7151    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    1.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -0.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    0.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    1.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    0.7149    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
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3D MOL for HMDB0341299 (Corey PG-lactone diol)

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3D SDF for HMDB0341299 (Corey PG-lactone diol)
  Mrv1652309092222532D          

 21 22  0  0  0  0            999 V2000
    3.4282   -0.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    1.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2861    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7151    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    1.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -0.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    0.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    1.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    0.7149    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341299

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(C(O)CCCCC)=C(\[H])C1C(O)CC2OC(=O)CC12

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O4/c1-2-3-4-5-10(16)6-7-11-12-8-15(18)19-14(12)9-13(11)17/h6-7,10-14,16-17H,2-5,8-9H2,1H3/b7-6+

> <INCHI_KEY>
UMDQPEMZJHAFNL-VOTSOKGWSA-N

> <FORMULA>
C15H24O4

> <MOLECULAR_WEIGHT>
268.353

> <EXACT_MASS>
268.167459253

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.239224433576375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-4-[(1E)-3-hydroxyoct-1-en-1-yl]-hexahydro-2H-cyclopenta[b]furan-2-one

> <JCHEM_LOGP>
1.414603873666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.680578746973733

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.796069654479435

> <JCHEM_PKA_STRONGEST_BASIC>
-1.626313206494046

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
72.85690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-4-[(1E)-3-hydroxyoct-1-en-1-yl]-hexahydrocyclopenta[b]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341299 (Corey PG-lactone diol)
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PDB for HMDB0341299 (Corey PG-lactone diol)
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  H   UNK     0       6.399  -0.832   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       6.399   0.708   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.733   1.478   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.733   3.018   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.067   0.708   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.400   1.478   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.734   0.708   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.068   1.478   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.401   0.708   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.066   1.478   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       5.066   3.018   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       3.732   0.708   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.571  -0.823   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.716  -1.854   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.065  -1.144   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.295   0.190   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.112   0.816   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.049   2.348   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.096   3.378   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.555   2.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.325   1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   21                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   12   16                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

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3D PDB for HMDB0341299 (Corey PG-lactone diol)
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SMILES for HMDB0341299 (Corey PG-lactone diol)
[H]\C(C(O)CCCCC)=C(\[H])C1C(O)CC2OC(=O)CC12
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INCHI for HMDB0341299 (Corey PG-lactone diol)
InChI=1S/C15H24O4/c1-2-3-4-5-10(16)6-7-11-12-8-15(18)19-14(12)9-13(11)17/h6-7,10-14,16-17H,2-5,8-9H2,1H3/b7-6+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H24O4
Average Molecular Weight268.353
Monoisotopic Molecular Weight268.167459253
IUPAC Name5-hydroxy-4-[(1E)-3-hydroxyoct-1-en-1-yl]-hexahydro-2H-cyclopenta[b]furan-2-one
Traditional Name5-hydroxy-4-[(1E)-3-hydroxyoct-1-en-1-yl]-hexahydrocyclopenta[b]furan-2-one
CAS Registry NumberNot Available
SMILES
[H]\C(C(O)CCCCC)=C(\[H])C1C(O)CC2OC(=O)CC12
InChI Identifier
InChI=1S/C15H24O4/c1-2-3-4-5-10(16)6-7-11-12-8-15(18)19-14(12)9-13(11)17/h6-7,10-14,16-17H,2-5,8-9H2,1H3/b7-6+
InChI KeyUMDQPEMZJHAFNL-VOTSOKGWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Gamma butyrolactone
    • 

  • Tetrahydrofuran
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • 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
logP1.41ChemAxon
pKa (Strongest Acidic)14.8ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity72.86 m³·mol⁻¹ChemAxon
Polarizability30.24 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
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID19306499  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12895810  
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. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]