Showing metabocard for (6E)-8-oxolinalool (MMDBc0054071)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:51:11 UTC
Update Date2022-09-01 02:26:57 UTC
Metabolite IDMMDBc0054071
Metabolite Identification
Common Name(6E)-8-oxolinalool
Description(6E)-8-oxolinalool belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle (6E)-8-oxolinalool is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb19357ba8>

 
  Mrv1533006051502032D          
 
 12 11  0  0  0  0            999 V2000
   14.0128   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3017  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7239  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0128  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0128   -9.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5906   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4350   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8795  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1266   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4155  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1266   -9.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7044   -9.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb19357ba8>

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3D SDF for #<Metabolite:0x00007fdb19357ba8>
 
  Mrv1533006051502032D          
 
 12 11  0  0  0  0            999 V2000
   14.0128   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3017  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7239  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0128  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0128   -9.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5906   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4350   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8795  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1266   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4155  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1266   -9.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7044   -9.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054071

> <DATABASE_NAME>
MIME

> <SMILES>
C\C(C=O)=C/CCC(C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,8,12H,1,5,7H2,2-3H3/b9-6+

> <INCHI_KEY>
HRVZNWRZLYDLBU-RMKNXTFCSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.103582602730835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienal

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.680568799333333

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.45938135489639

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2850956502496826

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
50.9984

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-8-oxolinalool

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fdb19357ba8>
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PDB for #<Metabolite:0x00007fdb19357ba8>
HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  C   UNK     0      26.157 -18.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.830 -19.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.485 -19.286   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.157 -20.379   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      26.157 -17.022   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      23.502 -18.505   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.812 -18.505   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.175 -19.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.770 -18.505   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.442 -19.286   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.770 -17.022   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.115 -18.505   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    2    8                                                       
CONECT    7    3                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for #<Metabolite:0x00007fdb19357ba8>
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SMILES for #<Metabolite:0x00007fdb19357ba8>
C\C(C=O)=C/CCC(C)(O)C=C
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INCHI for #<Metabolite:0x00007fdb19357ba8>
InChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,8,12H,1,5,7H2,2-3H3/b9-6+
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Synonyms
ValueSource
(e)-8-OxolinaloolChEBI
trans-8-OxolinaloolChEBI
Molecular FormulaC10H16O2
Average Mass168.236
Monoisotopic Mass168.115029755
IUPAC Name(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienal
Traditional Name(E)-8-oxolinalool
CAS Registry NumberNot Available
SMILES
C\C(C=O)=C/CCC(C)(O)C=C
InChI Identifier
InChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,8,12H,1,5,7H2,2-3H3/b9-6+
InChI KeyHRVZNWRZLYDLBU-RMKNXTFCSA-N