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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:30:28 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035500

Secondary Accession Numbers

HMDB35500

Metabolite Identification

Common Name

Panaquinquecol 6

Description

Panaquinquecol 6 belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Thus, panaquinquecol 6 is considered to be a fatty ester. Based on a literature review a significant number of articles have been published on Panaquinquecol 6.

Structure

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

HMDB0035500
     RDKit          3D
Panaquinquecol 6
 49 49  0  0  0  0  0  0  0  0999 V2000
    4.9589   -3.7999   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9364   -3.3409   -2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915   -1.9165   -2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -1.7361   -3.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856   -1.0635   -1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599   -0.3589   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    0.4830   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    1.1998    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845    2.0701    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    1.6640    2.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    2.5886    3.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    2.2058    4.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    3.7586    3.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    1.8825    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666    2.5571    1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769    1.2102    1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    0.2241    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    0.9376   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    0.0244   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -0.5619    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494   -1.4988   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1214   -0.9948   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502   -0.5699   -2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095   -4.8421   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -3.1410   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110   -4.0273   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578   -1.6459   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485   -1.0931   -4.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    3.1303    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    1.9038    5.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    3.1021    5.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646    1.4016    5.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    1.6945   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    1.0477    2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -0.0986    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -0.6731    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    1.6977    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    1.3918   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    0.7285   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -0.7481   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574    0.2219    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -1.1376    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7547   -1.8294    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676   -2.4530   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9070   -1.7761   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7011   -0.1495   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437   -0.9933   -2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551   -1.0187   -3.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6015    0.5290   -2.7586 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
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16 14  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  9 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
M  END

  Mrv0541 05061308312D          

 23 23  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
    2.9388   -4.2059    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
   -0.0296   -2.1434    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
    2.9388   -3.3809    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
    3.6533   -2.9684    0.0000 O   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
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  3  0  0  0  0
 13  9  1  0  0  0  0
 14 11  3  0  0  0  0
 15  3  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035500

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O4/c1-4-6-7-8-9-13-18-19(23-18)17(22-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21H,2,4,6-9,13H2,1,3H3

> <INCHI_KEY>
GWHBQXMCXHWXBO-UHFFFAOYSA-N

> <FORMULA>
C19H26O4

> <MOLECULAR_WEIGHT>
318.4073

> <EXACT_MASS>
318.18310932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.52899147709987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diyn-1-yl acetate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.034125645333334

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.702317906182707

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.20255396105263

> <JCHEM_PKA_STRONGEST_BASIC>
-3.584996708273242

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
90.02749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diyn-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035500
     RDKit          3D
Panaquinquecol 6
 49 49  0  0  0  0  0  0  0  0999 V2000
    4.9589   -3.7999   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9364   -3.3409   -2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915   -1.9165   -2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -1.7361   -3.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856   -1.0635   -1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599   -0.3589   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    0.4830   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    1.1998    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845    2.0701    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    1.6640    2.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    2.5886    3.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    2.2058    4.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    3.7586    3.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    1.8825    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666    2.5571    1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769    1.2102    1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    0.2241    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    0.9376   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    0.0244   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -0.5619    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494   -1.4988   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1214   -0.9948   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502   -0.5699   -2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095   -4.8421   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -3.1410   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110   -4.0273   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578   -1.6459   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485   -1.0931   -4.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    3.1303    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    1.9038    5.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    3.1021    5.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646    1.4016    5.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    1.6945   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    1.0477    2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -0.0986    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -0.6731    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    1.6977    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    1.3918   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    0.7285   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -0.7481   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574    0.2219    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -1.1376    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7547   -1.8294    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676   -2.4530   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9070   -1.7761   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7011   -0.1495   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437   -0.9933   -2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551   -1.0187   -3.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6015    0.5290   -2.7586 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
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16 14  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  9 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  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       5.486  -7.851   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.154  -0.921   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.153  -1.691   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.819  -2.461   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.487  -0.921   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       5.486  -3.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.486  -6.311   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.821  -0.151   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.152  -4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.278  -3.231   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.818  -3.231   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.819  -5.541   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.821   1.389   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.152  -5.541   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.048  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   15                                                            
CONECT    4    1    6                                                       
CONECT    5    2   16                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10   11   12                                                       
CONECT   11   10   14                                                       
CONECT   12   10   16                                                       
CONECT   13    9   18                                                       
CONECT   14   11   17                                                       
CONECT   15    3   20   22                                                  
CONECT   16    5   12   21                                                  
CONECT   17   14   19   22                                                  
CONECT   18   13   19   23                                                  
CONECT   19   17   18   23                                                  
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   15   17                                                       
CONECT   23   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0035500
HETATM    1  C1  UNL     1       4.959  -3.800  -1.302  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.936  -3.341  -2.027  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.091  -1.917  -2.432  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.853  -1.736  -3.787  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.186  -1.064  -1.643  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.460  -0.359  -0.985  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.625   0.483  -0.212  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.899   1.200   0.432  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.984   2.070   1.216  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.973   1.664   2.568  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.386   2.589   3.517  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.392   2.206   4.970  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.764   3.759   3.206  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.615   1.883   0.650  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.467   2.557   1.211  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.377   1.210   1.572  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.343   0.224   0.940  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.159   0.938  -0.092  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.161   0.024  -0.811  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.114  -0.562   0.156  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.149  -1.499  -0.346  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.121  -0.995  -1.354  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.550  -0.570  -2.668  1.00  0.00           C  
HETATM   24  H1  UNL     1       4.910  -4.842  -1.047  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.185  -3.141  -0.947  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.711  -4.027  -2.376  1.00  0.00           H  
HETATM   27  H4  UNL     1       7.158  -1.646  -2.249  1.00  0.00           H  
HETATM   28  H5  UNL     1       6.448  -1.093  -4.210  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.343   3.130   1.104  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.438   1.904   5.200  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.087   3.102   5.525  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.665   1.402   5.131  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.480   1.694  -0.435  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.142   1.048   2.624  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.053  -0.099   1.760  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.823  -0.673   0.571  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.774   1.698   0.433  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.510   1.392  -0.873  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.654   0.729  -1.534  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.647  -0.748  -1.378  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.657   0.222   0.759  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.517  -1.138   0.926  1.00  0.00           H  
HETATM   43  H20 UNL     1      -5.755  -1.829   0.551  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.668  -2.453  -0.747  1.00  0.00           H  
HETATM   45  H22 UNL     1      -6.907  -1.776  -1.585  1.00  0.00           H  
HETATM   46  H23 UNL     1      -6.701  -0.149  -0.887  1.00  0.00           H  
HETATM   47  H24 UNL     1      -4.544  -0.993  -2.808  1.00  0.00           H  
HETATM   48  H25 UNL     1      -6.155  -1.019  -3.531  1.00  0.00           H  
HETATM   49  H26 UNL     1      -5.601   0.529  -2.759  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4    5   27
CONECT    4   28
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   14   29
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   30   31   32
CONECT   14   15   16   33
CONECT   15   16
CONECT   16   17   34
CONECT   17   18   35   36
CONECT   18   19   37   38
CONECT   19   20   39   40
CONECT   20   21   41   42
CONECT   21   22   43   44
CONECT   22   23   45   46
CONECT   23   47   48   49
END

HMDB0035500
     RDKit          3D
Panaquinquecol 6
 49 49  0  0  0  0  0  0  0  0999 V2000
    4.9589   -3.7999   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9364   -3.3409   -2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915   -1.9165   -2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -1.7361   -3.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856   -1.0635   -1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599   -0.3589   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    0.4830   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    1.1998    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845    2.0701    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    1.6640    2.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    2.5886    3.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    2.2058    4.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    3.7586    3.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    1.8825    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666    2.5571    1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769    1.2102    1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    0.2241    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    0.9376   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    0.0244   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -0.5619    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494   -1.4988   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1214   -0.9948   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502   -0.5699   -2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095   -4.8421   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -3.1410   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110   -4.0273   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578   -1.6459   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485   -1.0931   -4.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    3.1303    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    1.9038    5.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    3.1021    5.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646    1.4016    5.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    1.6945   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    1.0477    2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -0.0986    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -0.6731    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    1.6977    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    1.3918   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    0.7285   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -0.7481   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574    0.2219    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -1.1376    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7547   -1.8294    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676   -2.4530   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9070   -1.7761   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7011   -0.1495   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437   -0.9933   -2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551   -1.0187   -3.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6015    0.5290   -2.7586 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
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16 14  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  9 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-oxobicyclo[2.2.1]Heptane-1-carboxylic acid	HMDB
PQ 6	HMDB

Chemical Formula

C₁₉H₂₆O₄

Average Molecular Weight

318.4073

Monoisotopic Molecular Weight

318.18310932

IUPAC Name

1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diyn-1-yl acetate

Traditional Name

1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diyn-1-yl acetate

CAS Registry Number

145400-15-3

SMILES

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

InChI Identifier

InChI=1S/C19H26O4/c1-4-6-7-8-9-13-18-19(23-18)17(22-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21H,2,4,6-9,13H2,1,3H3

InChI Key

GWHBQXMCXHWXBO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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: HMDB0035500)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035500)

Source

Endogenous

Endogenous (HMDB: HMDB0035500)

Plant

Plant (HMDB: HMDB0035500)

Animal

Animal (HMDB: HMDB0035500)

Exogenous

Food

Food (HMDB: HMDB0035500)

Tea

Exogenous (HMDB: HMDB0035500)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035500)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035500)

Lipid metabolism pathway (HMDB: HMDB0035500)

Cellular process

Cell signaling (HMDB: HMDB0035500)

Biochemical process

Lipid transport (HMDB: HMDB0035500)

Role

Biological role

Energy source (HMDB: HMDB0035500)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035500)

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	0.0092 g/L	ALOGPS
logP	4.18	ALOGPS
logP	4.03	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.06 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	90.03 m³·mol⁻¹	ChemAxon
Polarizability	37.53 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]+	179.842	31661259
DarkChem	[M-H]-	179.208	31661259
DeepCCS	[M+H]+	180.49	30932474
DeepCCS	[M-H]-	178.132	30932474
DeepCCS	[M-2H]-	211.018	30932474
DeepCCS	[M+Na]+	186.583	30932474
AllCCS	[M+H]+	186.6	32859911
AllCCS	[M+H-H2O]+	183.6	32859911
AllCCS	[M+NH4]+	189.4	32859911
AllCCS	[M+Na]+	190.2	32859911
AllCCS	[M-H]-	183.8	32859911
AllCCS	[M+Na-2H]-	184.8	32859911
AllCCS	[M+HCOO]-	186.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Panaquinquecol 6	CCCCCCCC1OC1C(OC(C)=O)C#CC#CC(O)C=C	3812.4	Standard polar	33892256
Panaquinquecol 6	CCCCCCCC1OC1C(OC(C)=O)C#CC#CC(O)C=C	2304.0	Standard non polar	33892256
Panaquinquecol 6	CCCCCCCC1OC1C(OC(C)=O)C#CC#CC(O)C=C	2420.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Panaquinquecol 6,1TMS,isomer #1	C=CC(C#CC#CC(OC(C)=O)C1OC1CCCCCCC)O[Si](C)(C)C	2323.6	Semi standard non polar	33892256
Panaquinquecol 6,1TBDMS,isomer #1	C=CC(C#CC#CC(OC(C)=O)C1OC1CCCCCCC)O[Si](C)(C)C(C)(C)C	2564.8	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 6 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9760000000-b9a070ad02323354cf8d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaquinquecol 6 GC-MS (1 TMS) - 70eV, Positive	splash10-00ul-9225000000-b3dd5fdf53c5a759fac8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaquinquecol 6 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaquinquecol 6 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 6 10V, Positive-QTOF	splash10-014i-2589000000-8ccfb1dee59c96881777	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 6 20V, Positive-QTOF	splash10-08fr-5911000000-304ab1faeb6b66dc2798	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 6 40V, Positive-QTOF	splash10-052f-9300000000-aa0cf7685b055ed12aef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 6 10V, Negative-QTOF	splash10-014i-5379000000-fcacf3496c46245e0e9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 6 20V, Negative-QTOF	splash10-0a4i-8893000000-108043422a475338acb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 6 40V, Negative-QTOF	splash10-052f-9500000000-0ff10516635606e52667	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 6 10V, Negative-QTOF	splash10-0aor-9435000000-a6d2e6f7879467fbf696	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 6 20V, Negative-QTOF	splash10-0a4i-9000000000-8aa408b8769aeef36018	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 6 40V, Negative-QTOF	splash10-0a4i-9200000000-cb4ed9e1676a078ddf51	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 6 10V, Positive-QTOF	splash10-014i-4479000000-d1965aa37e0a02b4a6b1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 6 20V, Positive-QTOF	splash10-00or-9431000000-aad305380790627b17f1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 6 40V, Positive-QTOF	splash10-014i-9600000000-e4f21da1e1b0e06e9bb1	2021-09-25	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

FDB014187

KNApSAcK ID

C00057070

Chemspider ID

35013939

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57489663

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 6 (HMDB0035500)

MOL for HMDB0035500 (Panaquinquecol 6)

3D MOL for HMDB0035500 (Panaquinquecol 6)

3D SDF for HMDB0035500 (Panaquinquecol 6)

3D-SDF for HMDB0035500 (Panaquinquecol 6)

PDB for HMDB0035500 (Panaquinquecol 6)

3D PDB for HMDB0035500 (Panaquinquecol 6)

SMILES for HMDB0035500 (Panaquinquecol 6)

INCHI for HMDB0035500 (Panaquinquecol 6)

Structure for HMDB0035500 (Panaquinquecol 6)

3D Structure for HMDB0035500 (Panaquinquecol 6)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra