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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:17:13 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038938

Secondary Accession Numbers

HMDB38938

Metabolite Identification

Common Name

Panaquinquecol 2

Description

Panaquinquecol 2 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 2 is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Panaquinquecol 2.

Structure

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

HMDB0038938
     RDKit          3D
Panaquinquecol 2
 44 44  0  0  0  0  0  0  0  0999 V2000
    7.3449    2.3799   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853    1.5600   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227    0.7170   -2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0248   -0.3250   -2.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    0.2223   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770   -0.1978   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -0.7117   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -1.1669    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -1.7495    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -3.1219    1.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -1.0963    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -1.1919   -0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -2.0284    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -1.6940    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -0.3221    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498   -0.0630    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132    1.3061    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3997    1.6514    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723    0.6509   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2331    0.6890   -1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    2.4231   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206    2.9872    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865    1.4964   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993    1.3013   -3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607   -0.6181   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -1.5409    2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -3.4566    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969   -0.1433    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -3.1252    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -1.7325    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -2.4770    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -0.3858   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    0.4671    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585   -0.1520    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -0.8821    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158    1.2360   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    2.0302    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6207    2.6821    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    1.7194    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1390   -0.3456    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4177    0.8962    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991    0.3519   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363    1.7267   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858    0.0331   -1.8193 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  1  0
  9 11  1  0
 11 12  1  0
 12 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
 19 20  1  0
 13 11  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
M  END


  Mrv0541 05061310452D          

 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
    7.2256   -0.0809    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
    6.5112   -0.4934    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
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -1.7309    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
    5.7967   -0.0809    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
    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
    5.7967    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.9684    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  3  0  0  0  0
 12 10  3  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038938

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1OC1C(O)C#CC#CC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-3-5-6-7-8-13-16-17(20-16)15(19)12-10-9-11-14(18)4-2/h4,14-19H,2-3,5-8,13H2,1H3

> <INCHI_KEY>
UJQVRPFUQYYCTH-UHFFFAOYSA-N

> <FORMULA>
C17H24O3

> <MOLECULAR_WEIGHT>
276.3707

> <EXACT_MASS>
276.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.675314292370246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.5930002349999994

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.354210249290734

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.267304922506687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5838576630647063

> <JCHEM_POLAR_SURFACE_AREA>
52.99

> <JCHEM_REFRACTIVITY>
80.876

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038938
     RDKit          3D
Panaquinquecol 2
 44 44  0  0  0  0  0  0  0  0999 V2000
    7.3449    2.3799   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853    1.5600   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227    0.7170   -2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0248   -0.3250   -2.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    0.2223   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770   -0.1978   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -0.7117   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -1.1669    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -1.7495    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -3.1219    1.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -1.0963    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -1.1919   -0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -2.0284    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -1.6940    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -0.3221    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498   -0.0630    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132    1.3061    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3997    1.6514    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723    0.6509   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2331    0.6890   -1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    2.4231   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206    2.9872    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865    1.4964   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993    1.3013   -3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607   -0.6181   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -1.5409    2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -3.4566    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969   -0.1433    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -3.1252    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -1.7325    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -2.4770    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -0.3858   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    0.4671    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585   -0.1520    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -0.8821    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158    1.2360   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    2.0302    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6207    2.6821    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    1.7194    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1390   -0.3456    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4177    0.8962    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991    0.3519   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363    1.7267   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858    0.0331   -1.8193 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  1  0
  9 11  1  0
 11 12  1  0
 12 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
 19 20  1  0
 13 11  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 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      13.488  -0.151   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.154  -0.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.723  -4.001   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       8.153  -1.691   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.819  -2.461   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.487  -0.921   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.486  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.821  -0.151   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.152  -4.001   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      10.821   1.389   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.152  -5.541   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    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   14                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   13                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   15                                                       
CONECT   13    8   16                                                       
CONECT   14    4   11   18                                                  
CONECT   15   12   17   19                                                  
CONECT   16   13   17   20                                                  
CONECT   17   15   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    HMDB0038938
HETATM    1  C1  UNL     1       7.345   2.380  -0.379  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.985   1.560  -1.189  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.223   0.717  -2.133  1.00  0.00           C  
HETATM    4  O1  UNL     1       8.025  -0.325  -2.553  1.00  0.00           O  
HETATM    5  C4  UNL     1       6.034   0.222  -1.399  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.077  -0.198  -0.795  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.966  -0.712  -0.081  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.031  -1.167   0.530  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.893  -1.749   1.285  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.818  -3.122   1.067  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.655  -1.096   0.777  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.300  -1.192  -0.549  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.428  -2.028   0.278  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.827  -1.694   0.680  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.207  -0.322   0.166  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.650  -0.063   0.622  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.013   1.306   0.101  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.400   1.651   0.513  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.372   0.651  -0.047  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.233   0.689  -1.559  1.00  0.00           C  
HETATM   21  H1  UNL     1       6.270   2.423  -0.418  1.00  0.00           H  
HETATM   22  H2  UNL     1       7.921   2.987   0.304  1.00  0.00           H  
HETATM   23  H3  UNL     1       9.087   1.496  -1.169  1.00  0.00           H  
HETATM   24  H4  UNL     1       6.899   1.301  -3.021  1.00  0.00           H  
HETATM   25  H5  UNL     1       8.661  -0.618  -1.840  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.020  -1.541   2.372  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.457  -3.457   0.413  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.297  -0.143   1.252  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.215  -3.125   0.261  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.867  -1.732   1.800  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.511  -2.477   0.324  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.236  -0.386  -0.941  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.540   0.467   0.549  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.758  -0.152   1.702  1.00  0.00           H  
HETATM   35  H15 UNL     1      -4.239  -0.882   0.144  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.916   1.236  -1.018  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.250   2.030   0.503  1.00  0.00           H  
HETATM   38  H18 UNL     1      -5.621   2.682   0.119  1.00  0.00           H  
HETATM   39  H19 UNL     1      -5.503   1.719   1.629  1.00  0.00           H  
HETATM   40  H20 UNL     1      -6.139  -0.346   0.357  1.00  0.00           H  
HETATM   41  H21 UNL     1      -7.418   0.896   0.262  1.00  0.00           H  
HETATM   42  H22 UNL     1      -7.199   0.352  -2.001  1.00  0.00           H  
HETATM   43  H23 UNL     1      -6.036   1.727  -1.890  1.00  0.00           H  
HETATM   44  H24 UNL     1      -5.386   0.033  -1.819  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3   23
CONECT    3    4    5   24
CONECT    4   25
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   11   26
CONECT   10   27
CONECT   11   12   13   28
CONECT   12   13
CONECT   13   14   29
CONECT   14   15   30   31
CONECT   15   16   32   33
CONECT   16   17   34   35
CONECT   17   18   36   37
CONECT   18   19   38   39
CONECT   19   20   40   41
CONECT   20   42   43   44
END

HMDB0038938
     RDKit          3D
Panaquinquecol 2
 44 44  0  0  0  0  0  0  0  0999 V2000
    7.3449    2.3799   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853    1.5600   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227    0.7170   -2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0248   -0.3250   -2.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    0.2223   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770   -0.1978   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -0.7117   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -1.1669    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -1.7495    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -3.1219    1.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -1.0963    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -1.1919   -0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -2.0284    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -1.6940    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -0.3221    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498   -0.0630    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132    1.3061    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3997    1.6514    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723    0.6509   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2331    0.6890   -1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    2.4231   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206    2.9872    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865    1.4964   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993    1.3013   -3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607   -0.6181   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -1.5409    2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -3.4566    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969   -0.1433    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -3.1252    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -1.7325    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -2.4770    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -0.3858   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    0.4671    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585   -0.1520    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -0.8821    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158    1.2360   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    2.0302    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6207    2.6821    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    1.7194    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1390   -0.3456    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4177    0.8962    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991    0.3519   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363    1.7267   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858    0.0331   -1.8193 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  1  0
  9 11  1  0
 11 12  1  0
 12 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
 19 20  1  0
 13 11  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3-Heptyloxiranyl)-7-octene-2,4-diyne-1,6-diol, 9ci	HMDB
9,10-Epoxy-1-heptadecene-4,6-diyne-3,8-diol	HMDB
PQ 2	HMDB

Chemical Formula

C₁₇H₂₄O₃

Average Molecular Weight

276.3707

Monoisotopic Molecular Weight

276.172544634

IUPAC Name

1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol

Traditional Name

1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol

CAS Registry Number

133921-58-1

SMILES

CCCCCCCC1OC1C(O)C#CC#CC(O)C=C

InChI Identifier

InChI=1S/C17H24O3/c1-3-5-6-7-8-13-16-17(20-16)15(19)12-10-9-11-14(18)4-2/h4,14-19H,2-3,5-8,13H2,1H3

InChI Key

UJQVRPFUQYYCTH-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
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038938)
Cell membrane (HMDB: HMDB0038938)

Biofluid or Excreta

Urine (HMDB: HMDB0038938)

Cellular substructure

Extracellular (HMDB: HMDB0038938)
Membrane (HMDB: HMDB0038938)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038938)

Source

Endogenous

Endogenous (HMDB: HMDB0038938)

Plant

Plant (HMDB: HMDB0038938)

Animal

Animal (HMDB: HMDB0038938)

Exogenous

Food

Food (HMDB: HMDB0038938)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038938)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038938)

Cellular process

Cell signaling (HMDB: HMDB0038938)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038938)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038938)

Nutrient

Nutrient (HMDB: HMDB0038938)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038938)

Emulsifier (HMDB: HMDB0038938)

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	3.44 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	3.4	ALOGPS
logP	3.59	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.99 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	80.88 m³·mol⁻¹	ChemAxon
Polarizability	33.68 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]+	172.287	31661259
DarkChem	[M-H]-	170.242	31661259
DeepCCS	[M+H]+	167.616	30932474
DeepCCS	[M-H]-	165.251	30932474
DeepCCS	[M-2H]-	198.767	30932474
DeepCCS	[M+Na]+	175.193	30932474
AllCCS	[M+H]+	175.7	32859911
AllCCS	[M+H-H2O]+	172.4	32859911
AllCCS	[M+NH4]+	178.8	32859911
AllCCS	[M+Na]+	179.6	32859911
AllCCS	[M-H]-	173.8	32859911
AllCCS	[M+Na-2H]-	174.7	32859911
AllCCS	[M+HCOO]-	175.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Panaquinquecol 2	CCCCCCCC1OC1C(O)C#CC#CC(O)C=C	3617.4	Standard polar	33892256
Panaquinquecol 2	CCCCCCCC1OC1C(O)C#CC#CC(O)C=C	2144.9	Standard non polar	33892256
Panaquinquecol 2	CCCCCCCC1OC1C(O)C#CC#CC(O)C=C	2329.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Panaquinquecol 2,1TMS,isomer #1	C=CC(O)C#CC#CC(O[Si](C)(C)C)C1OC1CCCCCCC	2194.2	Semi standard non polar	33892256
Panaquinquecol 2,1TMS,isomer #2	C=CC(C#CC#CC(O)C1OC1CCCCCCC)O[Si](C)(C)C	2283.1	Semi standard non polar	33892256
Panaquinquecol 2,2TMS,isomer #1	C=CC(C#CC#CC(O[Si](C)(C)C)C1OC1CCCCCCC)O[Si](C)(C)C	2267.4	Semi standard non polar	33892256
Panaquinquecol 2,1TBDMS,isomer #1	C=CC(O)C#CC#CC(O[Si](C)(C)C(C)(C)C)C1OC1CCCCCCC	2431.7	Semi standard non polar	33892256
Panaquinquecol 2,1TBDMS,isomer #2	C=CC(C#CC#CC(O)C1OC1CCCCCCC)O[Si](C)(C)C(C)(C)C	2500.4	Semi standard non polar	33892256
Panaquinquecol 2,2TBDMS,isomer #1	C=CC(C#CC#CC(O[Si](C)(C)C(C)(C)C)C1OC1CCCCCCC)O[Si](C)(C)C(C)(C)C	2718.9	Semi 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 2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-06ri-5940000000-457652f62d554a214db6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaquinquecol 2 GC-MS (2 TMS) - 70eV, Positive	splash10-00bi-9223100000-9ae1802d812614972675	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaquinquecol 2 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 2 10V, Positive-QTOF	splash10-004i-1490000000-97dbc164fea6d2f4a880	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 2 20V, Positive-QTOF	splash10-08fr-4900000000-7ff0c411b2571daf881f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 2 40V, Positive-QTOF	splash10-052f-9200000000-22e67f50a5c1680ad32e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 2 10V, Negative-QTOF	splash10-004i-0490000000-5b262aa37537658104bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 2 20V, Negative-QTOF	splash10-0arc-3940000000-b4a8cbf0ca4b5b5fe6cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 2 40V, Negative-QTOF	splash10-0006-9400000000-e92b231fdca769b44ae2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 2 10V, Positive-QTOF	splash10-056r-1390000000-ed2b5bf91a359ff94576	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 2 20V, Positive-QTOF	splash10-00p3-9530000000-7f9d17e64e706e4637df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 2 40V, Positive-QTOF	splash10-066r-9300000000-950f6b28ced7870c2342	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 2 10V, Negative-QTOF	splash10-004i-0190000000-120ba6f6dc4fa0d15682	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 2 20V, Negative-QTOF	splash10-0573-5950000000-ad173c4e76be7ad8b135	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 2 40V, Negative-QTOF	splash10-066r-9520000000-9779ebf92b18e863a794	2021-09-24	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

FDB018414

KNApSAcK ID

C00057028

Chemspider ID

34551892

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14827985

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1872921

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 ]
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Showing metabocard for Panaquinquecol 2 (HMDB0038938)

MOL for HMDB0038938 (Panaquinquecol 2)

3D MOL for HMDB0038938 (Panaquinquecol 2)

3D SDF for HMDB0038938 (Panaquinquecol 2)

3D-SDF for HMDB0038938 (Panaquinquecol 2)

PDB for HMDB0038938 (Panaquinquecol 2)

3D PDB for HMDB0038938 (Panaquinquecol 2)

SMILES for HMDB0038938 (Panaquinquecol 2)

INCHI for HMDB0038938 (Panaquinquecol 2)

Structure for HMDB0038938 (Panaquinquecol 2)

3D Structure for HMDB0038938 (Panaquinquecol 2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra