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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:51:59 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041201

Secondary Accession Numbers

HMDB41201

Metabolite Identification

Common Name

Panaquinquecol 7

Description

Panaquinquecol 7 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, panaquinquecol 7 is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on Panaquinquecol 7.

Structure

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

HMDB0041201
     RDKit          3D
Panaquinquecol 7
 44 44  0  0  0  0  0  0  0  0999 V2000
    6.0201    2.2426    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    1.0006    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    0.3623    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -0.8730   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429   -1.6377   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518   -1.0523   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.1732   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    0.0523    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239   -0.3235    1.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -1.1385    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -1.0657    2.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -0.7219    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -0.4563    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -0.1679    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534    0.0620   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715    0.3222   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0882    0.4855   -2.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4894    0.3947   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6097    0.6768   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8093    0.7375   -0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925    2.8580    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    2.8534    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    1.9937    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964    1.2511   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527    0.2741    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    1.1077    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022    0.0335    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850   -1.5416   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709   -0.5386   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -2.6548   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -2.0144    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -0.8798   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -1.8476   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    0.3907   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    1.0900   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.9814    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -2.1470    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -2.0374    3.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795   -0.2379    3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6691   -0.6062    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524    1.1156    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6752   -0.1809   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4363    1.5795   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7658    0.0844    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 10  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
M  END

  Mrv0541 05061312282D          

 20 20  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -7.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  3  0  0  0  0
 10  7  3  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041201

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1OC1CC#CC#CC(=O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-2-3-4-5-8-11-16-17(20-16)12-9-6-7-10-15(19)13-14-18/h16-18H,2-5,8,11-14H2,1H3

> <INCHI_KEY>
XEUPFPHHPCQXFV-UHFFFAOYSA-N

> <FORMULA>
C17H24O3

> <MOLECULAR_WEIGHT>
276.3707

> <EXACT_MASS>
276.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.755785720288536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(3-heptyloxiran-2-yl)-1-hydroxyocta-4,6-diyn-3-one

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.9428334573333323

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.10799697801602

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.675023924833415

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4565350439504128

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
80.73079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(3-heptyloxiran-2-yl)-1-hydroxyocta-4,6-diyn-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041201
     RDKit          3D
Panaquinquecol 7
 44 44  0  0  0  0  0  0  0  0999 V2000
    6.0201    2.2426    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    1.0006    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    0.3623    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -0.8730   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429   -1.6377   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518   -1.0523   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.1732   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    0.0523    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239   -0.3235    1.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -1.1385    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -1.0657    2.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -0.7219    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -0.4563    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -0.1679    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534    0.0620   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715    0.3222   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0882    0.4855   -2.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4894    0.3947   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6097    0.6768   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8093    0.7375   -0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925    2.8580    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    2.8534    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    1.9937    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964    1.2511   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527    0.2741    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    1.1077    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022    0.0335    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850   -1.5416   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709   -0.5386   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -2.6548   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -2.0144    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -0.8798   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -1.8476   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    0.3907   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    1.0900   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.9814    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -2.1470    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -2.0374    3.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795   -0.2379    3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6691   -0.6062    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524    1.1156    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6752   -0.1809   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4363    1.5795   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7658    0.0844    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 10  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
M  END

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      -8.057  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.152  -7.081   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.152  -8.621   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.152  -5.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.152 -10.161   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.152  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.486 -12.471   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.486 -14.011   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.152 -11.701   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.278  -3.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.818  -3.231   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.819 -14.781   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.818 -12.471   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.048  -1.897   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    8                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   15                                                       
CONECT   11    8   16                                                       
CONECT   12    9   17                                                       
CONECT   13   14   15                                                       
CONECT   14   13   18                                                       
CONECT   15   10   13   19                                                  
CONECT   16   11   17   20                                                  
CONECT   17   12   16   20                                                  
CONECT   18   14                                                            
CONECT   19   15                                                            
CONECT   20   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0041201
HETATM    1  C1  UNL     1       6.020   2.243   0.907  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.976   1.001   0.077  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.567   0.362   0.191  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.495  -0.873  -0.623  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.243  -1.638  -0.626  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.052  -1.052  -1.229  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.449   0.173  -0.703  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.967   0.052   0.697  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.824  -0.324   1.735  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.681  -1.138   1.460  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.431  -1.066   2.499  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.672  -0.722   1.804  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.700  -0.456   1.219  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.912  -0.168   0.538  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.953   0.062  -0.050  1.00  0.00           C  
HETATM   16  C15 UNL     1      -6.172   0.322  -0.762  1.00  0.00           C  
HETATM   17  O2  UNL     1      -6.088   0.485  -2.007  1.00  0.00           O  
HETATM   18  C16 UNL     1      -7.489   0.395  -0.039  1.00  0.00           C  
HETATM   19  C17 UNL     1      -8.610   0.677  -1.000  1.00  0.00           C  
HETATM   20  O3  UNL     1      -9.809   0.737  -0.304  1.00  0.00           O  
HETATM   21  H1  UNL     1       6.893   2.858   0.568  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.124   2.853   0.763  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.202   1.994   1.989  1.00  0.00           H  
HETATM   24  H4  UNL     1       6.096   1.251  -0.989  1.00  0.00           H  
HETATM   25  H5  UNL     1       6.753   0.274   0.372  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.826   1.108   0.010  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.502   0.033   1.278  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.385  -1.542  -0.366  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.771  -0.539  -1.693  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.455  -2.655  -1.142  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.034  -2.014   0.443  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.193  -0.880  -2.356  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.215  -1.848  -1.246  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.478   0.391  -1.364  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.989   1.090  -0.899  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.385   0.981   1.019  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.924  -2.147   1.163  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.483  -2.037   3.008  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.180  -0.238   3.228  1.00  0.00           H  
HETATM   40  H20 UNL     1      -7.669  -0.606   0.402  1.00  0.00           H  
HETATM   41  H21 UNL     1      -7.452   1.116   0.794  1.00  0.00           H  
HETATM   42  H22 UNL     1      -8.675  -0.181  -1.698  1.00  0.00           H  
HETATM   43  H23 UNL     1      -8.436   1.579  -1.613  1.00  0.00           H  
HETATM   44  H24 UNL     1      -9.766   0.084   0.452  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   10   36
CONECT    9   10
CONECT   10   11   37
CONECT   11   12   38   39
CONECT   12   13   13   13
CONECT   13   14
CONECT   14   15   15   15
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   40   41
CONECT   19   20   42   43
CONECT   20   44
END

HMDB0041201
     RDKit          3D
Panaquinquecol 7
 44 44  0  0  0  0  0  0  0  0999 V2000
    6.0201    2.2426    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    1.0006    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    0.3623    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -0.8730   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429   -1.6377   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518   -1.0523   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.1732   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    0.0523    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239   -0.3235    1.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -1.1385    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -1.0657    2.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -0.7219    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -0.4563    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -0.1679    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534    0.0620   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715    0.3222   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0882    0.4855   -2.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4894    0.3947   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6097    0.6768   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8093    0.7375   -0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925    2.8580    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    2.8534    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    1.9937    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964    1.2511   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527    0.2741    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    1.1077    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022    0.0335    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850   -1.5416   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709   -0.5386   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -2.6548   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -2.0144    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -0.8798   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -1.8476   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    0.3907   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    1.0900   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.9814    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -2.1470    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -2.0374    3.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795   -0.2379    3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6691   -0.6062    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524    1.1156    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6752   -0.1809   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4363    1.5795   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7658    0.0844    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 10  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9,10-Epoxy-1-hydroxy-4,6-heptadecadiyn-3-one	HMDB
PQ 7	HMDB

Chemical Formula

C₁₇H₂₄O₃

Average Molecular Weight

276.3707

Monoisotopic Molecular Weight

276.172544634

IUPAC Name

8-(3-heptyloxiran-2-yl)-1-hydroxyocta-4,6-diyn-3-one

Traditional Name

8-(3-heptyloxiran-2-yl)-1-hydroxyocta-4,6-diyn-3-one

CAS Registry Number

155519-47-4

SMILES

CCCCCCCC1OC1CC#CC#CC(=O)CCO

InChI Identifier

InChI=1S/C17H24O3/c1-2-3-4-5-8-11-16-17(20-16)12-9-6-7-10-15(19)13-14-18/h16-18H,2-5,8,11-14H2,1H3

InChI Key

XEUPFPHHPCQXFV-UHFFFAOYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
B'-hydroxy-alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Alpha,beta-unsaturated ketone
Ketone
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041201)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041201)

Source

Endogenous

Endogenous (HMDB: HMDB0041201)

Plant

Plant (HMDB: HMDB0041201)

Animal

Animal (HMDB: HMDB0041201)

Exogenous

Food

Food (HMDB: HMDB0041201)

Tea

Exogenous (HMDB: HMDB0041201)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041201)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041201)

Lipid metabolism pathway (HMDB: HMDB0041201)

Cellular process

Cell signaling (HMDB: HMDB0041201)

Biochemical process

Lipid transport (HMDB: HMDB0041201)

Role

Biological role

Energy source (HMDB: HMDB0041201)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041201)

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
Water Solubility	0.012 g/L	ALOGPS
logP	3.94	ALOGPS
logP	3.94	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	15.68	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	80.73 m³·mol⁻¹	ChemAxon
Polarizability	33.76 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	171.826	31661259
DarkChem	[M-H]-	172.852	31661259
DeepCCS	[M+H]+	162.919	30932474
DeepCCS	[M-H]-	160.502	30932474
DeepCCS	[M-2H]-	194.766	30932474
DeepCCS	[M+Na]+	170.999	30932474
AllCCS	[M+H]+	172.8	32859911
AllCCS	[M+H-H2O]+	169.5	32859911
AllCCS	[M+NH4]+	175.8	32859911
AllCCS	[M+Na]+	176.6	32859911
AllCCS	[M-H]-	174.7	32859911
AllCCS	[M+Na-2H]-	175.6	32859911
AllCCS	[M+HCOO]-	176.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Panaquinquecol 7	CCCCCCCC1OC1CC#CC#CC(=O)CCO	3642.8	Standard polar	33892256
Panaquinquecol 7	CCCCCCCC1OC1CC#CC#CC(=O)CCO	2248.3	Standard non polar	33892256
Panaquinquecol 7	CCCCCCCC1OC1CC#CC#CC(=O)CCO	2449.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Panaquinquecol 7,1TMS,isomer #1	CCCCCCCC1OC1CC#CC#CC(=O)CCO[Si](C)(C)C	2438.9	Semi standard non polar	33892256
Panaquinquecol 7,1TMS,isomer #2	CCCCCCCC1OC1CC#CC#CC(=CCO)O[Si](C)(C)C	2448.4	Semi standard non polar	33892256
Panaquinquecol 7,2TMS,isomer #1	CCCCCCCC1OC1CC#CC#CC(=CCO[Si](C)(C)C)O[Si](C)(C)C	2545.3	Semi standard non polar	33892256
Panaquinquecol 7,2TMS,isomer #1	CCCCCCCC1OC1CC#CC#CC(=CCO[Si](C)(C)C)O[Si](C)(C)C	2440.8	Standard non polar	33892256
Panaquinquecol 7,1TBDMS,isomer #1	CCCCCCCC1OC1CC#CC#CC(=O)CCO[Si](C)(C)C(C)(C)C	2652.6	Semi standard non polar	33892256
Panaquinquecol 7,1TBDMS,isomer #2	CCCCCCCC1OC1CC#CC#CC(=CCO)O[Si](C)(C)C(C)(C)C	2692.6	Semi standard non polar	33892256
Panaquinquecol 7,2TBDMS,isomer #1	CCCCCCCC1OC1CC#CC#CC(=CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2972.2	Semi standard non polar	33892256
Panaquinquecol 7,2TBDMS,isomer #1	CCCCCCCC1OC1CC#CC#CC(=CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2837.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Panaquinquecol 7 GC-MS (Non-derivatized) - 70eV, Positive	splash10-001c-9530000000-6c6f360095a42e157808	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaquinquecol 7 GC-MS (1 TMS) - 70eV, Positive	splash10-00sr-9431000000-cc5f4ba3bdb5cd3d7b61	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaquinquecol 7 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaquinquecol 7 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 7 10V, Positive-QTOF	splash10-0a6r-0290000000-68c8555a58a5e1e0c264	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 7 20V, Positive-QTOF	splash10-0cdl-6940000000-d0f5a3a0194e943aa9e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 7 40V, Positive-QTOF	splash10-052g-9200000000-257647b3de70c8a034d6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 7 10V, Negative-QTOF	splash10-004i-0190000000-94d09af67a68d19dfca5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 7 20V, Negative-QTOF	splash10-054k-2690000000-931d7c6a7ce9494375af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 7 40V, Negative-QTOF	splash10-052g-7900000000-9572ea167b829353a3ae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 7 10V, Negative-QTOF	splash10-004i-0190000000-76a0005e05d5bbc74eeb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 7 20V, Negative-QTOF	splash10-056u-5490000000-1a96fa46e0bdc56a0798	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 7 40V, Negative-QTOF	splash10-014l-9720000000-e36270d8ca667a67812b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 7 10V, Positive-QTOF	splash10-004i-1290000000-9006612ae41d3b978655	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 7 20V, Positive-QTOF	splash10-052f-9660000000-40da243de716877f87d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 7 40V, Positive-QTOF	splash10-07bf-9300000000-1738ecbfc76e73e5aecd	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB021100

KNApSAcK ID

C00057112

Chemspider ID

8146279

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9970687

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Panaquinquecol 7 (HMDB0041201)

MOL for HMDB0041201 (Panaquinquecol 7)

3D MOL for HMDB0041201 (Panaquinquecol 7)

3D SDF for HMDB0041201 (Panaquinquecol 7)

3D-SDF for HMDB0041201 (Panaquinquecol 7)

PDB for HMDB0041201 (Panaquinquecol 7)

3D PDB for HMDB0041201 (Panaquinquecol 7)

SMILES for HMDB0041201 (Panaquinquecol 7)

INCHI for HMDB0041201 (Panaquinquecol 7)

Structure for HMDB0041201 (Panaquinquecol 7)

3D Structure for HMDB0041201 (Panaquinquecol 7)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra