Showing metabocard for trans-3-hexen-1-ol (MMDBc0033456)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:49:23 UTC
Update Date2022-08-31 22:36:14 UTC
Metabolite IDMMDBc0033456
Metabolite Identification
Common Nametrans-3-hexen-1-ol
Descriptiontrans-3-hexen-1-ol, also known as (3E)-3-hexen-1-ol, 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 a significant number of articles have been published on trans-3-hexen-1-ol.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005634bf1b51a8>


  Mrv1652307301919572D          

  7  6  0  0  0  0            999 V2000
    2.2613   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -0.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005634bf1b51a8>

HMDB0302264
     RDKit          3D
Hex-trans-3-en-1-ol
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.5508    0.7139   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974   -0.5853    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -0.9333    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -0.1866   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228   -0.6510   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    0.2915    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    1.5712    0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    0.6451   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    1.5254    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    1.0698   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.6371    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -1.4159   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -1.8965    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.7657   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -0.7169   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -1.6697    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.3639    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -0.1540    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    1.8998    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
M  END
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3D SDF for #<Metabolite:0x00005634bf1b51a8>


  Mrv1652307301919572D          

  7  6  0  0  0  0            999 V2000
    2.2613   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -0.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033456

> <DATABASE_NAME>
MIME

> <SMILES>
CC\C=C\CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+

> <INCHI_KEY>
UFLHIIWVXFIJGU-ONEGZZNKSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.460237000487005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-hex-3-en-1-ol

> <JCHEM_LOGP>
1.3325376193333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.791790810402865

> <JCHEM_PKA_STRONGEST_BASIC>
-2.015070699529785

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.4535

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-hexene-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00005634bf1b51a8>

HMDB0302264
     RDKit          3D
Hex-trans-3-en-1-ol
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.5508    0.7139   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974   -0.5853    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -0.9333    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -0.1866   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228   -0.6510   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    0.2915    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    1.5712    0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    0.6451   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    1.5254    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    1.0698   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.6371    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -1.4159   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -1.8965    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.7657   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -0.7169   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -1.6697    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.3639    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -0.1540    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    1.8998    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
M  END
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PDB for #<Metabolite:0x00005634bf1b51a8>

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0       4.221  -0.711   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.887   0.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.554  -0.711   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.220   0.059   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.114  -0.711   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.447   0.059   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.781  -0.711   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00005634bf1b51a8>

COMPND    HMDB0302264
HETATM    1  C1  UNL     1      -2.551   0.714  -0.522  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.197  -0.585   0.055  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.771  -0.933   0.089  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.213  -0.187  -0.350  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.623  -0.651  -0.259  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.470   0.291   0.577  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.492   1.571   0.040  1.00  0.00           O  
HETATM    8  H1  UNL     1      -3.607   0.645  -0.922  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.624   1.525   0.261  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.943   1.070  -1.360  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.578  -0.637   1.102  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.723  -1.416  -0.497  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.512  -1.897   0.517  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.012   0.766  -0.775  1.00  0.00           H  
HETATM   15  H8  UNL     1       2.105  -0.717  -1.265  1.00  0.00           H  
HETATM   16  H9  UNL     1       1.684  -1.670   0.175  1.00  0.00           H  
HETATM   17  H10 UNL     1       2.020   0.364   1.604  1.00  0.00           H  
HETATM   18  H11 UNL     1       3.472  -0.154   0.681  1.00  0.00           H  
HETATM   19  H12 UNL     1       3.438   1.900   0.123  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    4   13
CONECT    4    5   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7   19
END
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SMILES for #<Metabolite:0x00005634bf1b51a8>

CC\C=C\CCO
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INCHI for #<Metabolite:0x00005634bf1b51a8>

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+
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Synonyms
ValueSource
(3E)-3-Hexen-1-olChEBI
(3E)-Hexen-1-olChEBI
(3E)-HexenolChEBI
(e)-3-Hexen-1-olChEBI
(e)-3-HexenolChEBI
trans-3-HexenolChEBI
trans-Hex-3-en-1-olChEBI
3-Hexen-1-ol, (e)-isomerMeSH
cis-3-HexenolMeSH
cis-3-Hexen-1-olMeSH
3-Hexen-1-olMeSH
3-Hexen-1-ol, (Z)-isomerMeSH
Molecular FormulaC6H12O
Average Mass100.1589
Monoisotopic Mass100.088815006
IUPAC Name(3E)-hex-3-en-1-ol
Traditional Name3-hexene-1-ol
CAS Registry Number928-97-2
SMILES
CC\C=C\CCO
InChI Identifier
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+
InChI KeyUFLHIIWVXFIJGU-ONEGZZNKSA-N