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Showing metabocard for 3-(3-Ethyloxiranyl)-2-propenal (HMDB0034835)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:45:48 UTC
Update Date2022-03-07 02:54:14 UTC
HMDB IDHMDB0034835
Secondary Accession Numbers
  • HMDB34835
Metabolite Identification
Common Name3-(3-Ethyloxiranyl)-2-propenal
Description3-(3-Ethyloxiranyl)-2-propenal belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. Based on a literature review very few articles have been published on 3-(3-Ethyloxiranyl)-2-propenal.
Structure
Data?1563862622
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)


  Mrv0541 05061308052D          

  9  9  0  0  0  0            999 V2000
    1.3651   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.9513    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
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)

HMDB0034835
     RDKit          3D
3-(3-Ethyloxiranyl)-2-propenal
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.7953    0.5783   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.7390   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366   -0.5925    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    0.3069    1.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786    0.5952   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    0.6098    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.2940   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -0.2441   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053   -1.1017   -0.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714    0.5478   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176    1.4220    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    0.7190   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -1.4846   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   -1.1219    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -1.5517    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    1.5024   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    1.4010    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -1.1060   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343    0.5531    0.0930 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
M  END
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3D SDF for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)


  Mrv0541 05061308052D          

  9  9  0  0  0  0            999 V2000
    1.3651   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.9513    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
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034835

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1OC1\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O2/c1-2-6-7(9-6)4-3-5-8/h3-7H,2H2,1H3/b4-3+

> <INCHI_KEY>
PGTKHYGKDOAHEN-ONEGZZNKSA-N

> <FORMULA>
C7H10O2

> <MOLECULAR_WEIGHT>
126.1531

> <EXACT_MASS>
126.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.667180208365163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(3-ethyloxiran-2-yl)prop-2-enal

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.9506609283333329

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2076494040000245

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
35.2094

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3-ethyloxiran-2-yl)prop-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)

HMDB0034835
     RDKit          3D
3-(3-Ethyloxiranyl)-2-propenal
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.7953    0.5783   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.7390   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366   -0.5925    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    0.3069    1.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786    0.5952   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    0.6098    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.2940   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -0.2441   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053   -1.1017   -0.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714    0.5478   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176    1.4220    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    0.7190   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -1.4846   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   -1.1219    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -1.5517    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    1.5024   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    1.4010    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -1.1060   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343    0.5531    0.0930 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
M  END
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PDB for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.548  -1.985   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.548  -0.445   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.889   3.969   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.889   5.509   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.223   6.279   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.325   0.325   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    2    7    9                                                  
CONECT    7    4    6    9                                                  
CONECT    8    5                                                            
CONECT    9    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)

COMPND    HMDB0034835
HETATM    1  C1  UNL     1      -2.795   0.578  -0.346  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.123  -0.739  -0.069  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.637  -0.593   0.148  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.443   0.307   1.317  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.079   0.595  -0.067  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.550   0.610   0.009  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.333  -0.294  -0.557  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.777  -0.244  -0.458  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.505  -1.102  -0.996  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.871   0.548  -0.016  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.318   1.422   0.168  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.831   0.719  -1.461  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.348  -1.485  -0.857  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.547  -1.122   0.905  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.117  -1.552   0.345  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.390   1.502  -0.492  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.065   1.401   0.559  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.877  -1.106  -1.118  1.00  0.00           H  
HETATM   19  H10 UNL     1       4.234   0.553   0.093  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    5   15
CONECT    4    5
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8   18
CONECT    8    9    9   19
END
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SMILES for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)

CCC1OC1\C=C\C=O
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INCHI for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)

InChI=1S/C7H10O2/c1-2-6-7(9-6)4-3-5-8/h3-7H,2H2,1H3/b4-3+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(3-Ethyloxiranyl)-2-propenal, 9ciHMDB
4,5(e)-Epoxy-2(e)-heptenalHMDB
4,5-Epoxy-2-heptenalHMDB
4,5-EHMeSH, HMDB
Chemical FormulaC7H10O2
Average Molecular Weight126.1531
Monoisotopic Molecular Weight126.068079564
IUPAC Name(2E)-3-(3-ethyloxiran-2-yl)prop-2-enal
Traditional Name(2E)-3-(3-ethyloxiran-2-yl)prop-2-enal
CAS Registry Number78307-41-2
SMILES
CCC1OC1\C=C\C=O
InChI Identifier
InChI=1S/C7H10O2/c1-2-6-7(9-6)4-3-5-8/h3-7H,2H2,1H3/b4-3+
InChI KeyPGTKHYGKDOAHEN-ONEGZZNKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnals
Alternative Parents
Substituents
  • Enal
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxide
  • Hydrocarbon derivative
  • Aldehyde
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point223.00 to 224.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility31730 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.525 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.19 g/LALOGPS
logP1.06ALOGPS
logP0.95ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.21 m³·mol⁻¹ChemAxon
Polarizability13.67 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
DarkChem[M+H]+128.50731661259
DarkChem[M-H]-123.93631661259
DeepCCS[M+H]+130.17230932474
DeepCCS[M-H]-127.93430932474
DeepCCS[M-2H]-164.36730932474
DeepCCS[M+Na]+138.96730932474
AllCCS[M+H]+129.332859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+133.532859911
AllCCS[M+Na]+134.732859911
AllCCS[M-H]-128.732859911
AllCCS[M+Na-2H]-130.832859911
AllCCS[M+HCOO]-133.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.21 minutes32390414
Predicted by Siyang on May 30, 202211.4367 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.62 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1590.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid367.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid140.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid254.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid96.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid460.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid466.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)105.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1004.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid331.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1151.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid349.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid329.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate467.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA398.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water55.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(3-Ethyloxiranyl)-2-propenalCCC1OC1\C=C\C=O1647.2Standard polar33892256
3-(3-Ethyloxiranyl)-2-propenalCCC1OC1\C=C\C=O992.7Standard non polar33892256
3-(3-Ethyloxiranyl)-2-propenalCCC1OC1\C=C\C=O1080.4Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB013401
KNApSAcK IDNot Available
Chemspider ID4948000
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6444055
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1563381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .