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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-07 05:58:54 UTC

Update Date

2021-09-26 22:50:24 UTC

HMDB ID

HMDB0242702

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,3S)-2-Octyl-3-pentyloxane

Description

(2R,3S)-2-Octyl-3-pentyloxane belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Based on a literature review very few articles have been published on (2R,3S)-2-Octyl-3-pentyloxane. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,3s)-2-octyl-3-pentyloxane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,3S)-2-Octyl-3-pentyloxane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0242702
     RDKit          3D
(2R,3S)-2-Octyl-3-pentyloxane
 55 55  0  0  0  0  0  0  0  0999 V2000
   -6.1742    2.4146   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463    2.4795   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712    1.1255   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846    0.6755    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   -0.6539    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -0.6811   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -2.1051    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -2.3041   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -1.4405    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -1.6541    1.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -2.7624    2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -2.9742    1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -2.9409    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -1.6114   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -0.5429    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    0.8435   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.7670    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    3.2029   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    3.4302   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7337    1.6438   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6448    3.4045   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713    2.2164    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7538    2.7460   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933    3.2004   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    1.2801   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    0.3550   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526    0.5363    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    1.4119    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -1.4279   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -0.9311    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    0.0616    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -0.4550   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   -2.3823    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -2.7402   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -2.1207   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -3.3759   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -0.3905    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -3.7167    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -2.6743    3.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -4.0290    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -2.3461    2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -3.8027   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -2.9483   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -1.6859   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941   -0.5532    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -0.7873   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    1.1570    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    0.8789   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    1.4653   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    1.6881    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485    3.7991    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    3.6015    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    3.4363   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693    4.4667   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    2.7501   -2.1721 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  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
 14  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
M  END

  Mrv1652309072108092D          

 19 19  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242702

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC1OCCCC1CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O/c1-3-5-7-8-9-11-15-18-17(13-10-6-4-2)14-12-16-19-18/h17-18H,3-16H2,1-2H3

> <INCHI_KEY>
DGLFELXPDOVKHS-UHFFFAOYSA-N

> <FORMULA>
C18H36O

> <MOLECULAR_WEIGHT>
268.485

> <EXACT_MASS>
268.276615779

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
36.88130338972606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-octyl-3-pentyloxane

> <ALOGPS_LOGP>
7.44

> <JCHEM_LOGP>
6.724672462666666

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.146399761315335

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
84.5789

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octyl-3-pentyloxane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242702
     RDKit          3D
(2R,3S)-2-Octyl-3-pentyloxane
 55 55  0  0  0  0  0  0  0  0999 V2000
   -6.1742    2.4146   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463    2.4795   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712    1.1255   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846    0.6755    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   -0.6539    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -0.6811   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -2.1051    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -2.3041   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -1.4405    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -1.6541    1.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -2.7624    2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -2.9742    1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -2.9409    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -1.6114   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -0.5429    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    0.8435   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.7670    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    3.2029   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    3.4302   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7337    1.6438   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6448    3.4045   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713    2.2164    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7538    2.7460   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933    3.2004   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    1.2801   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    0.3550   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526    0.5363    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    1.4119    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -1.4279   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -0.9311    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    0.0616    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -0.4550   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   -2.3823    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -2.7402   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -2.1207   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -3.3759   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -0.3905    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -3.7167    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -2.6743    3.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -4.0290    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -2.3461    2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -3.8027   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -2.9483   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -1.6859   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941   -0.5532    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -0.7873   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    1.1570    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    0.8789   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    1.4653   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    1.6881    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485    3.7991    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    3.6015    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    3.4363   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693    4.4667   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    2.7501   -2.1721 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  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
 14  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
M  END

HEADER    PROTEIN                                 07-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   10   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0242702
HETATM    1  C1  UNL     1      -6.174   2.415  -0.801  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.746   2.479  -1.268  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.071   1.125  -1.153  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.085   0.676   0.269  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.427  -0.654   0.392  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.981  -0.681  -0.055  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.508  -2.105   0.152  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.078  -2.304  -0.247  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.887  -1.440   0.524  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.865  -1.654   1.875  1.00  0.00           O  
HETATM   11  C10 UNL     1       1.529  -2.762   2.326  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.895  -2.974   1.783  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.859  -2.941   0.289  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.245  -1.611  -0.104  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.231  -0.543   0.245  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.844   0.844  -0.150  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.964   1.767   0.283  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.682   3.203  -0.067  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.504   3.430  -1.532  1.00  0.00           C  
HETATM   20  H1  UNL     1      -6.734   1.644  -1.400  1.00  0.00           H  
HETATM   21  H2  UNL     1      -6.645   3.404  -1.040  1.00  0.00           H  
HETATM   22  H3  UNL     1      -6.271   2.216   0.268  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.754   2.746  -2.344  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.193   3.200  -0.657  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.009   1.280  -1.456  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.586   0.355  -1.762  1.00  0.00           H  
HETATM   27  H8  UNL     1      -5.153   0.536   0.563  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.648   1.412   0.971  1.00  0.00           H  
HETATM   29  H10 UNL     1      -4.028  -1.428  -0.111  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.445  -0.931   1.486  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.403   0.062   0.492  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.995  -0.455  -1.162  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.735  -2.382   1.181  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.127  -2.740  -0.515  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.004  -2.121  -1.336  1.00  0.00           H  
HETATM   36  H17 UNL     1       0.162  -3.376  -0.090  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.580  -0.390   0.342  1.00  0.00           H  
HETATM   38  H19 UNL     1       0.951  -3.717   2.166  1.00  0.00           H  
HETATM   39  H20 UNL     1       1.616  -2.674   3.437  1.00  0.00           H  
HETATM   40  H21 UNL     1       3.192  -4.029   2.065  1.00  0.00           H  
HETATM   41  H22 UNL     1       3.685  -2.346   2.243  1.00  0.00           H  
HETATM   42  H23 UNL     1       2.260  -3.803  -0.060  1.00  0.00           H  
HETATM   43  H24 UNL     1       3.889  -2.948  -0.124  1.00  0.00           H  
HETATM   44  H25 UNL     1       2.076  -1.686  -1.207  1.00  0.00           H  
HETATM   45  H26 UNL     1       3.394  -0.553   1.344  1.00  0.00           H  
HETATM   46  H27 UNL     1       4.184  -0.787  -0.250  1.00  0.00           H  
HETATM   47  H28 UNL     1       1.879   1.157   0.297  1.00  0.00           H  
HETATM   48  H29 UNL     1       2.688   0.879  -1.254  1.00  0.00           H  
HETATM   49  H30 UNL     1       4.907   1.465  -0.201  1.00  0.00           H  
HETATM   50  H31 UNL     1       4.092   1.688   1.367  1.00  0.00           H  
HETATM   51  H32 UNL     1       4.548   3.799   0.286  1.00  0.00           H  
HETATM   52  H33 UNL     1       2.795   3.602   0.456  1.00  0.00           H  
HETATM   53  H34 UNL     1       2.418   3.436  -1.836  1.00  0.00           H  
HETATM   54  H35 UNL     1       3.869   4.467  -1.774  1.00  0.00           H  
HETATM   55  H36 UNL     1       4.099   2.750  -2.172  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   14   37
CONECT   10   11
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19   51   52
CONECT   19   53   54   55
END

HMDB0242702
     RDKit          3D
(2R,3S)-2-Octyl-3-pentyloxane
 55 55  0  0  0  0  0  0  0  0999 V2000
   -6.1742    2.4146   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463    2.4795   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712    1.1255   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846    0.6755    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   -0.6539    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -0.6811   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -2.1051    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -2.3041   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -1.4405    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -1.6541    1.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -2.7624    2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -2.9742    1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -2.9409    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -1.6114   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -0.5429    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    0.8435   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.7670    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    3.2029   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    3.4302   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7337    1.6438   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6448    3.4045   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713    2.2164    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7538    2.7460   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933    3.2004   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    1.2801   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    0.3550   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526    0.5363    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    1.4119    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -1.4279   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -0.9311    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    0.0616    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -0.4550   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   -2.3823    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -2.7402   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -2.1207   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -3.3759   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -0.3905    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -3.7167    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -2.6743    3.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -4.0290    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -2.3461    2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -3.8027   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -2.9483   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -1.6859   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941   -0.5532    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -0.7873   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    1.1570    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    0.8789   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    1.4653   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    1.6881    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485    3.7991    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    3.6015    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    3.4363   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693    4.4667   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    2.7501   -2.1721 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  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
 14  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₃₆O

Average Molecular Weight

268.485

Monoisotopic Molecular Weight

268.276615779

IUPAC Name

2-octyl-3-pentyloxane

Traditional Name

2-octyl-3-pentyloxane

CAS Registry Number

Not Available

SMILES

CCCCCCCCC1OCCCC1CCCCC

InChI Identifier

InChI=1S/C18H36O/c1-3-5-7-8-9-11-15-18-17(13-10-6-4-2)14-12-16-19-18/h17-18H,3-16H2,1-2H3

InChI Key

DGLFELXPDOVKHS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.44	ALOGPS
logP	6.72	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	84.58 m³·mol⁻¹	ChemAxon
Polarizability	36.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	171.875	30932474
DeepCCS	[M-H]-	168.166	30932474
DeepCCS	[M-2H]-	205.267	30932474
DeepCCS	[M+Na]+	180.96	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R,3S)-2-Octyl-3-pentyloxane	CCCCCCCCC1OCCCC1CCCCC	2055.2	Standard polar	33892256
(2R,3S)-2-Octyl-3-pentyloxane	CCCCCCCCC1OCCCC1CCCCC	1863.1	Standard non polar	33892256
(2R,3S)-2-Octyl-3-pentyloxane	CCCCCCCCC1OCCCC1CCCCC	1898.2	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 - (2R,3S)-2-Octyl-3-pentyloxane GC-MS (Non-derivatized) - 70eV, Positive	splash10-01tc-9870000000-161e268e4e48ee623bf4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S)-2-Octyl-3-pentyloxane 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 - (2R,3S)-2-Octyl-3-pentyloxane 10V, Positive-QTOF	splash10-014i-1090000000-43362ce1302817f13073	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S)-2-Octyl-3-pentyloxane 20V, Positive-QTOF	splash10-0avl-9340000000-fa817cc2642970f045a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S)-2-Octyl-3-pentyloxane 40V, Positive-QTOF	splash10-054o-9700000000-935fc7cce7d261dcf55c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S)-2-Octyl-3-pentyloxane 10V, Negative-QTOF	splash10-014i-0090000000-f8d52a37bd931625f189	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S)-2-Octyl-3-pentyloxane 20V, Negative-QTOF	splash10-014i-0090000000-64892499f1a332dc665f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S)-2-Octyl-3-pentyloxane 40V, Negative-QTOF	splash10-066r-0970000000-70371eb496875a3a9076	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13893764

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22102069

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2R,3S)-2-Octyl-3-pentyloxane (HMDB0242702)

MOL for HMDB0242702 ((2R,3S)-2-Octyl-3-pentyloxane)

3D MOL for HMDB0242702 ((2R,3S)-2-Octyl-3-pentyloxane)

3D SDF for HMDB0242702 ((2R,3S)-2-Octyl-3-pentyloxane)

3D-SDF for HMDB0242702 ((2R,3S)-2-Octyl-3-pentyloxane)

PDB for HMDB0242702 ((2R,3S)-2-Octyl-3-pentyloxane)

3D PDB for HMDB0242702 ((2R,3S)-2-Octyl-3-pentyloxane)

SMILES for HMDB0242702 ((2R,3S)-2-Octyl-3-pentyloxane)

INCHI for HMDB0242702 ((2R,3S)-2-Octyl-3-pentyloxane)

Structure for HMDB0242702 ((2R,3S)-2-Octyl-3-pentyloxane)

3D Structure for HMDB0242702 ((2R,3S)-2-Octyl-3-pentyloxane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra