Showing metabocard for 1-Penten-3-ol (MMDBc0047633)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:35:07 UTC
Update Date2024-04-30 20:28:21 UTC
Metabolite IDMMDBc0047633
Metabolite Identification
Common Name1-Penten-3-ol
Description1-Penten-3-ol, also known as fema 3584, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 1-Penten-3-ol exists in all eukaryotes, ranging from yeast to humans. 1-Penten-3-ol is a bitter and fruity tasting compound. 1-Penten-3-ol is found, on average, in the highest concentration within a few different foods, such as tea, milk (cow), and safflowers and in a lower concentration in kohlrabis. 1-Penten-3-ol has also been detected, but not quantified, in several different foods, such as mung beans, rabbiteye blueberries, pomes, cauliflowers, and evergreen blackberries.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fd12f566208>


  Mrv1652305261923512D          

  6  5  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fd12f566208>

HMDB0031605
     RDKit          3D
1-Penten-3-ol
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.2983    0.3994   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    0.5452    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -0.6132    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -0.6132    1.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -0.7259   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    0.5289   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    1.2107   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -0.5953   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    1.5800    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -1.5346    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -0.1707    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.6422   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -0.8096   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    1.2413    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    0.2075    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    0.9915   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007fd12f566208>


  Mrv1652305261923512D          

  6  5  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047633

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3

> <INCHI_KEY>
VHVMXWZXFBOANQ-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.176085332011475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pent-1-en-3-ol

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.151770174333333

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.455989439429448

> <JCHEM_PKA_STRONGEST_BASIC>
-1.724550219193559

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.366799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-penten-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fd12f566208>

HMDB0031605
     RDKit          3D
1-Penten-3-ol
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.2983    0.3994   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    0.5452    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -0.6132    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -0.6132    1.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -0.7259   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    0.5289   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    1.2107   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -0.5953   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    1.5800    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -1.5346    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -0.1707    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.6422   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -0.8096   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    1.2413    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    0.2075    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    0.9915   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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PDB for #<Metabolite:0x00007fd12f566208>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    5                                                       
CONECT    5    3    4    6                                                  
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for #<Metabolite:0x00007fd12f566208>

COMPND    HMDB0031605
HETATM    1  C1  UNL     1       2.298   0.399  -0.578  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.181   0.545   0.125  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.354  -0.613   0.498  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.015  -0.613   1.835  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.881  -0.726  -0.394  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.713   0.529  -0.251  1.00  0.00           C  
HETATM    7  H1  UNL     1       2.935   1.211  -0.875  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.602  -0.595  -0.881  1.00  0.00           H  
HETATM    9  H3  UNL     1       0.927   1.580   0.403  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.947  -1.535   0.325  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.865  -0.171   2.012  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.429  -1.642  -0.101  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.494  -0.810  -1.431  1.00  0.00           H  
HETATM   14  H8  UNL     1      -1.267   1.241   0.494  1.00  0.00           H  
HETATM   15  H9  UNL     1      -2.741   0.208   0.068  1.00  0.00           H  
HETATM   16  H10 UNL     1      -1.838   0.992  -1.248  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    9
CONECT    3    4    5   10
CONECT    4   11
CONECT    5    6   12   13
CONECT    6   14   15   16
END
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SMILES for #<Metabolite:0x00007fd12f566208>

CCC(O)C=C
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INCHI for #<Metabolite:0x00007fd12f566208>

InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3
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Synonyms
ValueSource
1-Ethylallyl alcoholHMDB
1-Penten-3-ol (e)HMDB
1-Pentene-3-olHMDB
alpha-Ethylallyl alcoholHMDB
Ethyl vinyl carbinolHMDB
EthylvinylcarbinolHMDB
FEMA 3584HMDB
Penten-3-olHMDB
Vinyl ethyl carbinolHMDB
1-Penten-3-olMeSH
Molecular FormulaC5H10O
Average Mass86.1323
Monoisotopic Mass86.073164942
IUPAC Namepent-1-en-3-ol
Traditional Name1-penten-3-ol
CAS Registry NumberNot Available
SMILES
CCC(O)C=C
InChI Identifier
InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3
InChI KeyVHVMXWZXFBOANQ-UHFFFAOYSA-N