Hmdb loader

Showing metabocard for Cyclopropene (HMDB0250677)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:46:22 UTC
Update Date2021-09-26 23:02:17 UTC
HMDB IDHMDB0250677
Secondary Accession NumbersNone
Metabolite Identification
Common NameCyclopropene
Descriptioncyclopropene belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond. Based on a literature review very few articles have been published on cyclopropene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclopropene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclopropene 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250677 (Cyclopropene)


  Mrv1652309112109462D          

  3  3  0  0  0  0            999 V2000
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  3  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250677 (Cyclopropene)

HMDB0250677
     RDKit          3D
Cyclopropene
  7  7  0  0  0  0  0  0  0  0999 V2000
    0.6688   -0.6106   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    0.7445    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -0.1405    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -1.3342   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    1.7588    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -0.2113    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -0.2068   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  1  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
M  END
Download

3D SDF for HMDB0250677 (Cyclopropene)


  Mrv1652309112109462D          

  3  3  0  0  0  0            999 V2000
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250677

> <DATABASE_NAME>
hmdb

> <SMILES>
C1C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2

> <INCHI_KEY>
OOXWYYGXTJLWHA-UHFFFAOYSA-N

> <FORMULA>
C3H4

> <MOLECULAR_WEIGHT>
40.065

> <EXACT_MASS>
40.031300129

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.6244469371804025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclopropene

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.9717843383333332

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
14.9196

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopropene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0250677 (Cyclopropene)

HMDB0250677
     RDKit          3D
Cyclopropene
  7  7  0  0  0  0  0  0  0  0999 V2000
    0.6688   -0.6106   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    0.7445    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -0.1405    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -1.3342   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    1.7588    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -0.2113    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -0.2068   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  1  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
M  END
Download

PDB for HMDB0250677 (Cyclopropene)

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       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    2    1                                                       
MASTER        0    0    0    0    0    0    0    0    3    0    6    0
END
Download

3D PDB for HMDB0250677 (Cyclopropene)

COMPND    HMDB0250677
HETATM    1  C1  UNL     1       0.669  -0.611  -0.029  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.460   0.744   0.011  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.727  -0.140   0.016  1.00  0.00           C  
HETATM    4  H1  UNL     1       1.459  -1.334  -0.067  1.00  0.00           H  
HETATM    5  H2  UNL     1       0.790   1.759   0.031  1.00  0.00           H  
HETATM    6  H3  UNL     1      -1.315  -0.211   0.945  1.00  0.00           H  
HETATM    7  H4  UNL     1      -1.335  -0.207  -0.906  1.00  0.00           H  
CONECT    1    2    2    3    4
CONECT    2    3    5
CONECT    3    6    7
END
Download

SMILES for HMDB0250677 (Cyclopropene)

C1C=C1
Download

INCHI for HMDB0250677 (Cyclopropene)

InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-CyclopropeneChEBI
Chemical FormulaC3H4
Average Molecular Weight40.065
Monoisotopic Molecular Weight40.031300129
IUPAC Namecyclopropene
Traditional Namecyclopropene
CAS Registry NumberNot Available
SMILES
C1C=C1
InChI Identifier
InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2
InChI KeyOOXWYYGXTJLWHA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentCycloalkenes
Alternative Parents
Substituents
  • Cycloalkene
  • Unsaturated aliphatic hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
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
logP0.83ALOGPS
logP0.97ChemAxon
logS-0.05ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.92 m³·mol⁻¹ChemAxon
Polarizability4.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+117.64130932474
DeepCCS[M-H]-115.6530932474
DeepCCS[M-2H]-151.3530932474
DeepCCS[M+Na]+125.81730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CyclopropeneC1C=C1554.2Standard polar33892256
CyclopropeneC1C=C1368.3Standard non polar33892256
CyclopropeneC1C=C1347.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopropene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-df2a04c14521f70468c22021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclopropene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopropene 10V, Positive-QTOFsplash10-0006-9000000000-5a0f73206eec5978645d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopropene 20V, Positive-QTOFsplash10-0006-9000000000-00d426359856c5d219932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopropene 40V, Positive-QTOFsplash10-000f-9000000000-05cb2a679e7ea8c2f87f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopropene 10V, Negative-QTOFsplash10-000i-9000000000-95a8adcff79eebeeb09d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopropene 20V, Negative-QTOFsplash10-000i-9000000000-95a8adcff79eebeeb09d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclopropene 40V, Negative-QTOFsplash10-000i-9000000000-95a8adcff79eebeeb09d2021-10-12Wishart LabView Spectrum
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 ID109788
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCyclopropene
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID51205
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 ]