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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:53:50 UTC

Update Date

2021-09-24 11:53:50 UTC

HMDB ID

HMDB0304717

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Patchoulen-beta

Description

(3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on (3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0304717
     RDKit          3D
Patchoulen-beta
 43 42  0  0  0  0  0  0  0  0999 V2000
    8.2985   -0.6680    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460   -1.0163   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321   -0.2193   -1.4186 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5647   -0.8940   -2.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665   -0.0231   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    0.1192   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    0.2631   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.3658   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    0.4632   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    0.0747   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    0.1703    0.0049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0409    0.5108   -1.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -1.0994    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -1.1100    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    0.0177    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433    0.0672    1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2409    0.2744    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7584    0.3229    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4454    0.5293   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5530   -1.1954    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332    0.1913    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4009   -1.8720   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761    0.7389   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4689   -0.6249   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    0.8638   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -0.3148    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.0006    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.1056   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -1.1944    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -1.9683    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -1.0573   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -2.0782    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -0.0285    2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    0.9984    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7709    0.9466    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -0.8286    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121   -0.5664   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    1.1998   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9987    1.1236    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0272   -0.6942    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3215   -0.1564   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064    0.3339   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8416    1.5563   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  6
  4 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  1
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
M  END


  Mrv1652304022019493D          

 19 18  0  0  0  0            999 V2000
   -7.2896    0.5196    1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2131    1.5502    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8190   -0.1210    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7550    0.8510   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920   -0.0768    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -0.7206   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -0.7040   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -0.8732   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111   -0.9310    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -0.7830   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    0.6727   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -0.9888    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9071   -0.6931   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    0.6848   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -0.0254   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623   -0.5598   -0.6146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6125   -0.0668    0.1252 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9826   -1.1665    0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    0.5099    1.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  3  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  3  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304717

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC[C@H](O)\C=C\C#CC#C[C@H](O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+/t16-,17+/m1/s1

> <INCHI_KEY>
DSVMWGREWREVQQ-ODQHEUEKSA-N

> <FORMULA>
C17H24O2

> <MOLECULAR_WEIGHT>
260.377

> <EXACT_MASS>
260.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.150618482114226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.2191822199999995

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.20915661299667

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.185129431662986

> <JCHEM_PKA_STRONGEST_BASIC>
-1.832514897475257

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
82.77969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304717
     RDKit          3D
Patchoulen-beta
 43 42  0  0  0  0  0  0  0  0999 V2000
    8.2985   -0.6680    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460   -1.0163   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321   -0.2193   -1.4186 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5647   -0.8940   -2.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665   -0.0231   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    0.1192   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    0.2631   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.3658   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    0.4632   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    0.0747   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    0.1703    0.0049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0409    0.5108   -1.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -1.0994    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -1.1100    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    0.0177    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433    0.0672    1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2409    0.2744    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7584    0.3229    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4454    0.5293   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5530   -1.1954    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332    0.1913    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4009   -1.8720   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761    0.7389   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4689   -0.6249   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    0.8638   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -0.3148    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.0006    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.1056   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -1.1944    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -1.9683    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -1.0573   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -2.0782    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -0.0285    2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    0.9984    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7709    0.9466    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -0.8286    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121   -0.5664   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    1.1998   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9987    1.1236    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0272   -0.6942    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3215   -0.1564   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064    0.3339   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8416    1.5563   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  6
  4 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  1
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
M  END

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0      -7.290   0.520   1.859  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.213   1.550   0.222  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.819  -0.121   0.587  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.755   0.851  -0.793  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.292  -0.077   0.508  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.812  -0.721  -0.772  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.314  -0.704  -0.893  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.315  -0.873  -0.022  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.111  -0.931   0.138  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.715  -0.783  -0.215  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.744   0.673  -0.885  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.685  -0.989   0.308  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.907  -0.693  -0.391  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.248   0.685  -1.020  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.874  -0.025  -0.044  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.362  -0.560  -0.615  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.613  -0.067   0.125  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.983  -1.167   0.471  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.029   0.510   1.305  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   16                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   11                                                       
CONECT    8    9   10                                                       
CONECT    9    8   12                                                       
CONECT   10    8   13                                                       
CONECT   11    7   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   17                                                       
CONECT   16    4   13   18                                                  
CONECT   17   14   15   19                                                  
CONECT   18   16                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0304717
HETATM    1  C1  UNL     1       8.298  -0.668   0.962  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.746  -1.016  -0.233  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.332  -0.219  -1.419  1.00  0.00           C  
HETATM    4  O1  UNL     1       8.565  -0.894  -2.608  1.00  0.00           O  
HETATM    5  C4  UNL     1       6.866  -0.023  -1.336  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.669   0.119  -1.280  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.261   0.263  -1.222  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.053   0.366  -1.178  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.620   0.463  -1.130  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.945   0.075  -0.059  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.548   0.170   0.005  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.041   0.511  -1.229  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.108  -1.099   0.565  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.596  -1.110   0.671  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.057   0.018   1.582  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.543   0.067   1.740  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.241   0.274   0.428  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.758   0.323   0.632  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.445   0.529  -0.679  1.00  0.00           C  
HETATM   20  H1  UNL     1       8.553  -1.195   1.871  1.00  0.00           H  
HETATM   21  H2  UNL     1       7.633   0.191   1.092  1.00  0.00           H  
HETATM   22  H3  UNL     1       9.401  -1.872  -0.313  1.00  0.00           H  
HETATM   23  H4  UNL     1       8.876   0.739  -1.391  1.00  0.00           H  
HETATM   24  H5  UNL     1       9.469  -0.625  -2.920  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.110   0.864  -1.996  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.530  -0.315   0.765  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.744   1.001   0.745  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.700  -0.106  -1.915  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.704  -1.194   1.612  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.730  -1.968   0.012  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.046  -1.057  -0.320  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.893  -2.078   1.135  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.536  -0.028   2.560  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.741   0.998   1.136  1.00  0.00           H  
HETATM   35  H16 UNL     1      -4.771   0.947   2.382  1.00  0.00           H  
HETATM   36  H17 UNL     1      -4.951  -0.829   2.266  1.00  0.00           H  
HETATM   37  H18 UNL     1      -5.012  -0.566  -0.279  1.00  0.00           H  
HETATM   38  H19 UNL     1      -4.866   1.200  -0.045  1.00  0.00           H  
HETATM   39  H20 UNL     1      -6.999   1.124   1.349  1.00  0.00           H  
HETATM   40  H21 UNL     1      -7.027  -0.694   1.029  1.00  0.00           H  
HETATM   41  H22 UNL     1      -8.321  -0.156  -0.741  1.00  0.00           H  
HETATM   42  H23 UNL     1      -6.706   0.334  -1.497  1.00  0.00           H  
HETATM   43  H24 UNL     1      -7.842   1.556  -0.750  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3   22
CONECT    3    4    5   23
CONECT    4   24
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   10   25
CONECT   10   11   26
CONECT   11   12   13   27
CONECT   12   28
CONECT   13   14   29   30
CONECT   14   15   31   32
CONECT   15   16   33   34
CONECT   16   17   35   36
CONECT   17   18   37   38
CONECT   18   19   39   40
CONECT   19   41   42   43
END

HMDB0304717
     RDKit          3D
Patchoulen-beta
 43 42  0  0  0  0  0  0  0  0999 V2000
    8.2985   -0.6680    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460   -1.0163   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321   -0.2193   -1.4186 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5647   -0.8940   -2.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665   -0.0231   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    0.1192   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    0.2631   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.3658   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    0.4632   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    0.0747   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    0.1703    0.0049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0409    0.5108   -1.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -1.0994    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -1.1100    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    0.0177    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433    0.0672    1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2409    0.2744    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7584    0.3229    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4454    0.5293   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5530   -1.1954    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332    0.1913    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4009   -1.8720   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761    0.7389   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4689   -0.6249   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    0.8638   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -0.3148    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.0006    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.1056   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -1.1944    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -1.9683    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -1.0573   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -2.0782    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -0.0285    2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    0.9984    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7709    0.9466    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -0.8286    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121   -0.5664   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    1.1998   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9987    1.1236    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0272   -0.6942    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3215   -0.1564   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064    0.3339   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8416    1.5563   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  6
  4 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  1
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄O₂

Average Molecular Weight

260.377

Monoisotopic Molecular Weight

260.177630013

IUPAC Name

(3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol

Traditional Name

(3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@H](O)\C=C\C#CC#C[C@H](O)C=C

InChI Identifier

InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+/t16-,17+/m1/s1

InChI Key

DSVMWGREWREVQQ-ODQHEUEKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Fermented milk product

Cheese (FooDB: FOOD00617)

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.38	ALOGPS
logP	4.22	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	82.78 m³·mol⁻¹	ChemAxon
Polarizability	33.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	171.371	32859911
AllCCS	[M+H-H2O]+	167.985	32859911
AllCCS	[M+Na]+	175.42	32859911
AllCCS	[M+NH4]+	174.516	32859911
AllCCS	[M-H]-	169.38	32859911
AllCCS	[M+Na-2H]-	170.517	32859911
AllCCS	[M+HCOO]-	171.906	32859911
DeepCCS	[M+H]+	172.564	30932474
DeepCCS	[M-H]-	170.206	30932474
DeepCCS	[M-2H]-	203.091	30932474
DeepCCS	[M+Na]+	178.657	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patchoulen-beta 10V, Positive-QTOF	splash10-01ox-0090000000-20c61e12b0a73a3a08b4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patchoulen-beta 20V, Positive-QTOF	splash10-0006-9760000000-aac2640f681f564bf95a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patchoulen-beta 40V, Positive-QTOF	splash10-0007-9200000000-653469c7c70d903c3a8d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patchoulen-beta 10V, Negative-QTOF	splash10-0a4i-0090000000-a85a36edf22309f0193f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patchoulen-beta 20V, Negative-QTOF	splash10-0a4i-2190000000-30dc2bcaf08a5bff46c2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patchoulen-beta 40V, Negative-QTOF	splash10-0pba-9830000000-8f4c336e90312e01e1f4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patchoulen-beta 10V, Positive-QTOF	splash10-0006-0590000000-ba813d2413d76a232034	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patchoulen-beta 20V, Positive-QTOF	splash10-0006-5890000000-6e3aa4a8b949b55320ab	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patchoulen-beta 40V, Positive-QTOF	splash10-01di-9700000000-a9ae8163065385cd6f4c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patchoulen-beta 10V, Negative-QTOF	splash10-052f-0090000000-3b1cbfe05ce6fa050cc8	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patchoulen-beta 20V, Negative-QTOF	splash10-0a4l-1490000000-c4312ac3c24bb5998bad	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patchoulen-beta 40V, Negative-QTOF	splash10-0odi-4910000000-a3454d3965dac4e9cd8c	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB097331

KNApSAcK ID

Not Available

Chemspider ID

33823818

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95790147

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Patchoulen-beta (HMDB0304717)

MOL for HMDB0304717 (Patchoulen-beta)

3D MOL for HMDB0304717 (Patchoulen-beta)

3D SDF for HMDB0304717 (Patchoulen-beta)

3D-SDF for HMDB0304717 (Patchoulen-beta)

PDB for HMDB0304717 (Patchoulen-beta)

3D PDB for HMDB0304717 (Patchoulen-beta)

SMILES for HMDB0304717 (Patchoulen-beta)

INCHI for HMDB0304717 (Patchoulen-beta)

Structure for HMDB0304717 (Patchoulen-beta)

3D Structure for HMDB0304717 (Patchoulen-beta)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra