Hmdb loader

Showing metabocard for 5-Megastigmen-7-yne-3,9-diol (HMDB0303806)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:46:36 UTC
Update Date2021-09-24 04:46:36 UTC
HMDB IDHMDB0303806
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Megastigmen-7-yne-3,9-diol
Description5-megastigmen-7-yne-3,9-diol is a member of the class of 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). 5-megastigmen-7-yne-3,9-diol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-megastigmen-7-yne-3,9-diol can be found in common grape, which makes 5-megastigmen-7-yne-3,9-diol a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303806 (5-Megastigmen-7-yne-3,9-diol)


  Mrv0541 02241221542D          

 15 15  0  0  0  0            999 V2000
    1.4851    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303806 (5-Megastigmen-7-yne-3,9-diol)

HMDB0303806
     RDKit          3D
5-Megastigmen-7-yne-3,9-diol
 35 35  0  0  0  0  0  0  0  0999 V2000
    0.3616    2.6985   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    1.5990   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    0.3747   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.0739   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -0.1633    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -0.4284    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389   -1.9088    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -0.0233    1.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -0.7277   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -1.8984    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.2076   -1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -0.3602    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310    1.1102    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    1.3648    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668    1.8453   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    3.5595    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    2.4570   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    3.0109   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    0.1029   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047   -2.1382    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   -2.4919    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -2.1505   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    0.7086    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135   -1.5297    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -2.3505    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -2.6538   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -0.7398   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -0.9640   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -2.3081   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -0.6707    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021   -0.9658    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    1.5744    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    0.8080   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    2.9095   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    1.4836   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  2  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
M  END
Download

3D SDF for HMDB0303806 (5-Megastigmen-7-yne-3,9-diol)


  Mrv0541 02241221542D          

 15 15  0  0  0  0            999 V2000
    1.4851    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303806

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C#CC1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3

> <INCHI_KEY>
PJYBCOAMCYWPHQ-UHFFFAOYSA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.2967

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.700840741106937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.6022084286666662

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.732192119212854

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.159727375317694

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1663391670562966

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
62.73669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303806 (5-Megastigmen-7-yne-3,9-diol)

HMDB0303806
     RDKit          3D
5-Megastigmen-7-yne-3,9-diol
 35 35  0  0  0  0  0  0  0  0999 V2000
    0.3616    2.6985   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    1.5990   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    0.3747   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.0739   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -0.1633    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -0.4284    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389   -1.9088    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -0.0233    1.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -0.7277   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -1.8984    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.2076   -1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -0.3602    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310    1.1102    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    1.3648    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668    1.8453   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    3.5595    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    2.4570   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    3.0109   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    0.1029   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047   -2.1382    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   -2.4919    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -2.1505   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    0.7086    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135   -1.5297    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -2.3505    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -2.6538   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -0.7398   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -0.9640   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -2.3081   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -0.6707    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021   -0.9658    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    1.5744    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    0.8080   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    2.9095   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    1.4836   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  2  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
M  END
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PDB for HMDB0303806 (5-Megastigmen-7-yne-3,9-diol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.772   2.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.386   1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.386  -0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.001  -0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.231  -0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.617  -0.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.617  -2.309   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.385  -2.927   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.001  -2.309   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.462  -3.849   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.539  -2.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.385   1.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.004   1.539   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.772   3.849   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.004  -3.079   0.000  0.00  0.00           O+0
CONECT    1    2   13   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8   10   11                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5                                                            
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    7                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0303806 (5-Megastigmen-7-yne-3,9-diol)

COMPND    HMDB0303806
HETATM    1  C1  UNL     1       0.362   2.698  -0.502  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.616   1.599  -0.414  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.179   0.375  -0.194  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.215   0.074  -0.038  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.394  -0.163   0.102  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.837  -0.428   0.265  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.039  -1.909   0.037  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.238  -0.023   1.521  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.164  -0.728  -0.110  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.495  -1.898   0.624  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.503  -1.208  -1.529  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.434  -0.360   0.596  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.731   1.110   0.591  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.099   1.365   0.563  1.00  0.00           O  
HETATM   15  C13 UNL     1      -2.067   1.845  -0.564  1.00  0.00           C  
HETATM   16  H1  UNL     1      -0.066   3.559   0.087  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.327   2.457  -0.015  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.582   3.011  -1.540  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.441   0.103  -0.490  1.00  0.00           H  
HETATM   20  H5  UNL     1       5.105  -2.138   0.065  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.445  -2.492   0.786  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.585  -2.151  -0.952  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.689   0.709   1.903  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.413  -1.530   1.175  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.155  -2.351   1.367  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.177  -2.654  -0.113  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.783  -0.740  -2.251  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.530  -0.964  -1.800  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.372  -2.308  -1.609  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.312  -0.671   1.675  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.302  -0.966   0.239  1.00  0.00           H  
HETATM   32  H17 UNL     1      -2.321   1.574   1.516  1.00  0.00           H  
HETATM   33  H18 UNL     1      -4.568   0.808  -0.094  1.00  0.00           H  
HETATM   34  H19 UNL     1      -2.334   2.909  -0.461  1.00  0.00           H  
HETATM   35  H20 UNL     1      -2.462   1.484  -1.545  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4    9
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    8   19
CONECT    7   20   21   22
CONECT    8   23
CONECT    9   10   11   12
CONECT   10   24   25   26
CONECT   11   27   28   29
CONECT   12   13   30   31
CONECT   13   14   15   32
CONECT   14   33
CONECT   15   34   35
END
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SMILES for HMDB0303806 (5-Megastigmen-7-yne-3,9-diol)

CC(O)C#CC1=C(C)CC(O)CC1(C)C
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INCHI for HMDB0303806 (5-Megastigmen-7-yne-3,9-diol)

InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H20O2
Average Molecular Weight208.2967
Monoisotopic Molecular Weight208.146329884
IUPAC Name4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol
Traditional Name4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol
CAS Registry NumberNot Available
SMILES
CC(O)C#CC1=C(C)CC(O)CC1(C)C
InChI Identifier
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3
InChI KeyPJYBCOAMCYWPHQ-UHFFFAOYSA-N
Chemical Taxonomy
Description 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).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.79ALOGPS
logP1.6ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)14.16ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.74 m³·mol⁻¹ChemAxon
Polarizability24.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+150.09632859911
AllCCS[M+H-H2O]+146.22332859911
AllCCS[M+Na]+154.73632859911
AllCCS[M+NH4]+153.69832859911
AllCCS[M-H]-153.48732859911
AllCCS[M+Na-2H]-154.36132859911
AllCCS[M+HCOO]-155.4232859911
DeepCCS[M+H]+152.67230932474
DeepCCS[M-H]-150.31430932474
DeepCCS[M-2H]-184.49630932474
DeepCCS[M+Na]+159.28330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 10V, Positive-QTOFsplash10-0006-0920000000-81e7a8f9d2c1e7757c782019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 20V, Positive-QTOFsplash10-0596-3910000000-66e1d880cd9c647985af2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 40V, Positive-QTOFsplash10-066r-9600000000-91abdf78f718de6a38382019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 10V, Negative-QTOFsplash10-0a4i-0390000000-ccdde4932c834978123d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 20V, Negative-QTOFsplash10-0a4r-0960000000-680723b62d2a1b6148322019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 40V, Negative-QTOFsplash10-03kd-2900000000-ea406dcc405ba7f309bc2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 10V, Positive-QTOFsplash10-052f-0930000000-9424d79324e05c7c08872021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 20V, Positive-QTOFsplash10-0ac0-2900000000-e6e12006a32b1dd03d3a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 40V, Positive-QTOFsplash10-00dj-6900000000-21cf6bdfe4ece11236652021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 10V, Negative-QTOFsplash10-0a4i-0190000000-9b470db71311a3eb0e642021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 20V, Negative-QTOFsplash10-06rj-0920000000-924e0baeddad2db0488e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Megastigmen-7-yne-3,9-diol 40V, Negative-QTOFsplash10-006t-1900000000-d19d41b9c8c6c438b5652021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021723
KNApSAcK IDNot Available
Chemspider ID2283666
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3015541
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available