Showing metabocard for cis-3-hexen-1-ol (MMDBc0033455)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:49:21 UTC
Update Date2024-09-29 04:42:22 UTC
Metabolite IDMMDBc0033455
Metabolite Identification
Common Namecis-3-hexen-1-ol
Description3-Hexen-1-ol, also known as 1-hydroxy-3-hexene, is a colourless oily liquid with an intense grassy-green odour of freshly cut green grass and leaves. It is produced in small amounts by most plants and it acts as an attractant to many predatory insects. 3-Hexen-1-ol is a very important aroma compound that is used in fruit and vegetable flavours and in perfumes. The yearly production is about 30 tonnes. 3-Hexen-1-ol is found in black elderberry.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46cbb03128>


  Mrv1652309272007332D          

  7  6  0  0  0  0            999 V2000
10009.486110007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.200610007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.025610007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.740410007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.454810007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.169410007.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.771110007.3661    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46cbb03128>

HMDB0030003
     RDKit          3D
3-Hexen-1-ol
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.8620    0.4957    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    0.1877   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.0059   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -1.0398    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    0.1492    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -0.0630   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    1.0912   -0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    0.9682    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912    1.2539   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642   -0.4201    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -0.0000   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    1.1113   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -1.9688   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -1.9831    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    0.1871    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    1.1058    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -0.1429   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -0.9237    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166    0.9972   -0.6598 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:0x00007f46cbb03128>


  Mrv1652309272007332D          

  7  6  0  0  0  0            999 V2000
10009.486110007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.200610007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.025610007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.740410007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.454810007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.169410007.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.771110007.3661    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033455

> <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-ARJAWSKDSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.279776103805364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.3325376193333331

> <ALOGPS_LOGS>
-0.79

> <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

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-3-hexenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46cbb03128>

HMDB0030003
     RDKit          3D
3-Hexen-1-ol
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.8620    0.4957    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    0.1877   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.0059   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -1.0398    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    0.1492    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -0.0630   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    1.0912   -0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    0.9682    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912    1.2539   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642   -0.4201    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -0.0000   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    1.1113   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -1.9688   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -1.9831    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    0.1871    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    1.1058    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -0.1429   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -0.9237    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166    0.9972   -0.6598 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:0x00007f46cbb03128>

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8684.3748681.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8685.7088680.418   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8687.2488680.418   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8688.5828681.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8689.9168680.418   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8691.2508681.188   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8683.0398680.417   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    1                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007f46cbb03128>

COMPND    HMDB0030003
HETATM    1  C1  UNL     1      -2.862   0.496   0.147  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.558   0.188  -0.602  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.900  -1.006  -0.106  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.294  -1.040   0.404  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.140   0.149   0.542  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.421  -0.063  -0.257  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.211   1.091  -0.106  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.662   0.968   1.120  1.00  0.00           H  
HETATM    9  H2  UNL     1      -3.391   1.254  -0.483  1.00  0.00           H  
HETATM   10  H3  UNL     1      -3.464  -0.420   0.232  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.935  -0.000  -1.662  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.983   1.111  -0.661  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.440  -1.969  -0.157  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.743  -1.983   0.766  1.00  0.00           H  
HETATM   15  H8  UNL     1       1.450   0.187   1.630  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.725   1.106   0.270  1.00  0.00           H  
HETATM   17  H10 UNL     1       2.193  -0.143  -1.337  1.00  0.00           H  
HETATM   18  H11 UNL     1       3.003  -0.924   0.104  1.00  0.00           H  
HETATM   19  H12 UNL     1       4.017   0.997  -0.660  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:0x00007f46cbb03128>

CC\C=C/CCO
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INCHI for #<Metabolite:0x00007f46cbb03128>

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
(3Z)-3-Hexen-1-olChEBI
(3Z)-Hex-3-en-1-olChEBI
(Z)-3-Hexen-1-olChEBI
BlatteralkoholChEBI
cis-3-Hexen-1-olChEBI
Leaf alcoholChEBI
(Z)-3-Hexeno1MeSH
3-Hexen-1-ol, (Z)-isomerMeSH
cis-3-HexenolMeSH
3-Hexen-1-olMeSH, KEGG
(3Z)-HexenolHMDB
(Z)-3-HexenolHMDB
(Z)-Hex-3-en-1-olHMDB
1-Hydroxy-3-hexeneHMDB
3Z-Hexen-1-olHMDB
beta-gamma-HexenolHMDB
cis-1-Hydroxy-3-hexeneHMDB
cis-3-Hexene-1-olHMDB
cis-3-Hexenyl alcoholHMDB
β-γ-HexenolHMDB
Folic alcoholPhytoBank
Green leaf alcoholPhytoBank
cis-Hex-3-en-1-olPhytoBank
Molecular FormulaC6H12O
Average Mass100.1589
Monoisotopic Mass100.088815006
IUPAC Name(3Z)-hex-3-en-1-ol
Traditional Namecis-3-hexenol
CAS Registry Number928-96-1
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-ARJAWSKDSA-N