Showing metabocard for Dehydromatricarianol (MMDBc0005460)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:03:38 UTC
Update Date2024-04-30 19:33:54 UTC
Metabolite IDMMDBc0005460
Metabolite Identification
Common NameDehydromatricarianol
Description(Z)-2-Decene-4,6,8-triyn-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. Thus, (Z)-2-decene-4,6,8-triyn-1-ol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (Z)-2-Decene-4,6,8-triyn-1-ol.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb5840ddd8>


  Mrv0541 05061305392D          

 11 10  0  0  0  0            999 V2000
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  3  0  0  0  0
  4  3  1  0  0  0  0
  5  4  3  0  0  0  0
  6  5  1  0  0  0  0
  7  6  3  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb5840ddd8>

HMDB0031001
     RDKit          3D
(Z)-2-Decene-4,6,8-triyn-1-ol
 19 18  0  0  0  0  0  0  0  0999 V2000
    6.5330    0.1181    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    0.1608    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    0.2041    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    0.2532    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    0.3000    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724    0.3450    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    0.3676    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    0.3770   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -0.5811   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -0.6820   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242    0.3524   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   -0.8079    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292    1.0431    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    0.0841   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    1.1282    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -1.3435   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -1.6349   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -0.6575   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295    0.3064    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fdb5840ddd8>


  Mrv0541 05061305392D          

 11 10  0  0  0  0            999 V2000
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  3  0  0  0  0
  4  3  1  0  0  0  0
  5  4  3  0  0  0  0
  6  5  1  0  0  0  0
  7  6  3  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005460

> <DATABASE_NAME>
MIME

> <SMILES>
CC#CC#CC#C\C=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,10H2,1H3/b9-8+

> <INCHI_KEY>
JTVVPVMSFPTJLN-CMDGGOBGSA-N

> <FORMULA>
C10H8O

> <MOLECULAR_WEIGHT>
144.1699

> <EXACT_MASS>
144.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.4695432820845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-dec-2-en-4,6,8-triyn-1-ol

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.0208397333333328

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.549170150266495

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5585929762734345

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.78770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-dec-2-en-4,6,8-triyn-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007fdb5840ddd8>

HMDB0031001
     RDKit          3D
(Z)-2-Decene-4,6,8-triyn-1-ol
 19 18  0  0  0  0  0  0  0  0999 V2000
    6.5330    0.1181    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    0.1608    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    0.2041    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    0.2532    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    0.3000    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724    0.3450    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    0.3676    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    0.3770   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -0.5811   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -0.6820   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242    0.3524   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   -0.8079    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292    1.0431    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    0.0841   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    1.1282    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -1.3435   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -1.6349   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -0.6575   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295    0.3064    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

PDB for #<Metabolite:0x00007fdb5840ddd8>

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       6.930   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -2.667   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    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for #<Metabolite:0x00007fdb5840ddd8>

COMPND    HMDB0031001
HETATM    1  C1  UNL     1       6.533   0.118   0.826  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.060   0.161   0.729  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.855   0.204   0.641  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.443   0.253   0.513  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.238   0.300   0.387  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.172   0.345   0.224  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.380   0.368   0.075  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.809   0.377  -0.118  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.357  -0.581  -0.835  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.815  -0.682  -1.107  1.00  0.00           C  
HETATM   11  O1  UNL     1      -5.524   0.352  -0.515  1.00  0.00           O  
HETATM   12  H1  UNL     1       6.839  -0.808   1.358  1.00  0.00           H  
HETATM   13  H2  UNL     1       6.829   1.043   1.354  1.00  0.00           H  
HETATM   14  H3  UNL     1       7.001   0.084  -0.179  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.440   1.128   0.295  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.716  -1.344  -1.255  1.00  0.00           H  
HETATM   17  H6  UNL     1      -5.209  -1.635  -0.663  1.00  0.00           H  
HETATM   18  H7  UNL     1      -5.045  -0.658  -2.197  1.00  0.00           H  
HETATM   19  H8  UNL     1      -5.330   0.306   0.468  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   16
CONECT   10   11   17   18
CONECT   11   19
END
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SMILES for #<Metabolite:0x00007fdb5840ddd8>

CC#CC#CC#C\C=C\CO
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INCHI for #<Metabolite:0x00007fdb5840ddd8>

InChI=1S/C10H8O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,10H2,1H3/b9-8+
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SynonymsNot Available
Molecular FormulaC10H8O
Average Mass144.1699
Monoisotopic Mass144.057514878
IUPAC Name(2E)-dec-2-en-4,6,8-triyn-1-ol
Traditional Name(2E)-dec-2-en-4,6,8-triyn-1-ol
CAS Registry NumberNot Available
SMILES
CC#CC#CC#C\C=C\CO
InChI Identifier
InChI=1S/C10H8O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,10H2,1H3/b9-8+
InChI KeyJTVVPVMSFPTJLN-CMDGGOBGSA-N