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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:29:00 UTC

Update Date

2021-09-26 22:53:52 UTC

HMDB ID

HMDB0245411

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid

Description

(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid, also known as 5-[4,6-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]pent-3-enoate, belongs to the class of organic compounds known as thromboxanes. These are eicosanoids structurally characterized by the presence of a 6-member ether containing ring. Based on a literature review very few articles have been published on (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (z)-5-((2r,3s,4s,6r)-4,6-dihydroxy-2-((s,e)-3-hydroxyoct-1-enyl)tetrahydro-2h-pyran-3-yl)pent-3-enoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid 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

HMDB0245412
     RDKit          3D
(Z)-5-[(2R,4S,6R)-4,6-Dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-...
 54 54  0  0  0  0  0  0  0  0999 V2000
   -4.9001    0.9574   -1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525   -0.5208   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1225   -1.0083    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453   -0.8038    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    0.5935    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    0.6271    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    0.0485    3.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    0.0140    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    0.3431    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921   -0.2893   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -1.4661   -0.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -2.5125   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -3.7371   -0.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -2.2021   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -1.1588    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -1.8364    1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -0.4090    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    0.9477    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    1.7621    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    2.1901    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    2.9989   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    2.2753   -1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7906    2.3169   -1.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    1.5555   -2.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    1.2385   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    1.2677   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327    1.5203   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1501    1.1210   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9121   -2.6398    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -4.3789   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3540   -1.7180   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -0.4499   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -2.1157    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.9380    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    1.4918    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    0.8078    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.0242   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479    1.9292    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    3.1383   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    4.0074   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297    0.6503   -2.9396 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
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
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 17 18  1  0
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 22 24  1  0
 17 10  1  0
  1 25  1  0
  1 26  1  0
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 10 40  1  0
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 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END


  Mrv1533004241500272D          

 24 24  0  0  0  0            999 V2000
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    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   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   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
  8  6  1  4  0  0  0
  8  9  2  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245411

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)C=CC1OC(O)CC(O)C1CC=CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)

> <INCHI_KEY>
RJHNVFKNIJQTQF-UHFFFAOYSA-N

> <FORMULA>
C18H30O6

> <MOLECULAR_WEIGHT>
342.432

> <EXACT_MASS>
342.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.25448639171982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4,6-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]pent-3-enoic acid

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.0338474116666654

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.371416097209188

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.203837655199558

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846875496999737

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
91.9824

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[4,6-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]pent-3-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245412
     RDKit          3D
(Z)-5-[(2R,4S,6R)-4,6-Dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-...
 54 54  0  0  0  0  0  0  0  0999 V2000
   -4.9001    0.9574   -1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525   -0.5208   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1225   -1.0083    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453   -0.8038    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    0.5935    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    0.6271    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    0.0485    3.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    0.0140    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    0.3431    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921   -0.2893   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -1.4661   -0.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -2.5125   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -3.7371   -0.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2094    0.9477    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    1.7621    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    2.1901    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    2.9989   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    2.2753   -1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0102   -0.8249   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3540   -1.7180   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -0.4499   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -2.1157    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.9380    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    1.4918    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    0.8078    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.0242   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479    1.9292    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    3.1383   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    4.0074   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297    0.6503   -2.9396 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
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 17 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0245411
HETATM    1  C1  UNL     1      -6.529  -0.616  -1.070  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.687  -0.608   0.402  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.763   0.210   1.207  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.310  -0.106   1.205  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.680  -0.020  -0.136  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.169  -0.298  -0.036  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.906  -1.554   0.485  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.533   0.814   0.711  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.221   0.948   0.816  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.656  -0.029   0.177  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.500  -0.112  -1.196  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.735   1.047  -1.887  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.431   1.690  -2.304  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.671   2.007  -1.204  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.737   1.199  -0.492  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.475   0.566  -1.468  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.126   0.200   0.466  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.788  -1.169   0.327  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.243  -1.134   0.576  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.095  -1.508  -0.352  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.538  -1.475  -0.111  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.934  -0.993   1.221  1.00  0.00           C  
HETATM   23  O5  UNL     1       6.695   0.237   1.480  1.00  0.00           O  
HETATM   24  O6  UNL     1       7.532  -1.735   2.204  1.00  0.00           O  
HETATM   25  H1  UNL     1      -6.169  -1.583  -1.507  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.015   0.266  -1.497  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.576  -0.528  -1.517  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.733  -0.243   0.641  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.701  -1.669   0.771  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.090   0.155   2.285  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.909   1.317   0.948  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.131  -1.132   1.641  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.739   0.594   1.894  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.854   0.916  -0.686  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.109  -0.843  -0.791  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.834  -0.335  -1.095  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.788  -1.535   1.460  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.140   1.585   1.210  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.199   1.764   1.366  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.403  -1.029   0.591  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.252   0.736  -2.844  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.231   2.180  -3.141  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.213   2.591  -2.006  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.183   2.758  -0.576  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.401   1.928   0.028  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.274   0.883  -2.384  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.246   0.576   1.523  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.512  -1.542  -0.656  1.00  0.00           H  
HETATM   49  H25 UNL     1       2.321  -1.840   1.079  1.00  0.00           H  
HETATM   50  H26 UNL     1       4.625  -0.800   1.529  1.00  0.00           H  
HETATM   51  H27 UNL     1       4.741  -1.852  -1.318  1.00  0.00           H  
HETATM   52  H28 UNL     1       6.937  -2.493  -0.298  1.00  0.00           H  
HETATM   53  H29 UNL     1       6.986  -0.763  -0.854  1.00  0.00           H  
HETATM   54  H30 UNL     1       7.228  -1.609   3.180  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    8   36
CONECT    7   37
CONECT    8    9    9   38
CONECT    9   10   39
CONECT   10   11   17   40
CONECT   11   12
CONECT   12   13   14   41
CONECT   13   42
CONECT   14   15   43   44
CONECT   15   16   17   45
CONECT   16   46
CONECT   17   18   47
CONECT   18   19   48   49
CONECT   19   20   20   50
CONECT   20   21   51
CONECT   21   22   52   53
CONECT   22   23   23   24
CONECT   24   54
END

HMDB0245412
     RDKit          3D
(Z)-5-[(2R,4S,6R)-4,6-Dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-...
 54 54  0  0  0  0  0  0  0  0999 V2000
   -4.9001    0.9574   -1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525   -0.5208   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1225   -1.0083    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453   -0.8038    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    0.5935    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    0.6271    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    0.0485    3.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    0.0140    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    0.3431    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921   -0.2893   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -1.4661   -0.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -2.5125   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -3.7371   -0.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -2.2021   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -1.1588    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -1.8364    1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -0.4090    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    0.9477    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    1.7621    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    2.1901    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    2.9989   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    2.2753   -1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7906    2.3169   -1.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    1.5555   -2.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    1.2385   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    1.2677   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327    1.5203   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -0.8249   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -1.0532   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0351   -0.5297    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347   -2.1296   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -1.3407    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577   -1.3967    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3604    1.1833    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    1.0870    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    1.7020    2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -0.8781    3.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -0.7564    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501    1.1210   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    0.3855   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -2.6398    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -4.3789   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -3.0905   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -1.7180   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -0.4499   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -2.1157    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.9380    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    1.4918    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    0.8078    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.0242   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479    1.9292    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    3.1383   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    4.0074   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297    0.6503   -2.9396 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
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 17 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,e)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoate	Generator
5-[4,6-Dihydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]pent-3-enoate	HMDB

Chemical Formula

C₁₈H₃₀O₆

Average Molecular Weight

342.432

Monoisotopic Molecular Weight

342.204238686

IUPAC Name

5-[4,6-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]pent-3-enoic acid

Traditional Name

5-[4,6-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]pent-3-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)C=CC1OC(O)CC(O)C1CC=CCC(O)=O

InChI Identifier

InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)

InChI Key

RJHNVFKNIJQTQF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thromboxanes. These are eicosanoids structurally characterized by the presence of a 6-member ether containing ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Thromboxanes

Alternative Parents

Substituents

Thromboxane
Medium-chain hydroxy acid
Medium-chain fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Oxane
Fatty acid
Unsaturated fatty acid
Hemiacetal
Secondary alcohol
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	2.34	ALOGPS
logP	2.03	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	91.98 m³·mol⁻¹	ChemAxon
Polarizability	38.25 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
DeepCCS	[M+H]+	185.405	30932474
DeepCCS	[M-H]-	183.047	30932474
DeepCCS	[M-2H]-	215.933	30932474
DeepCCS	[M+Na]+	191.499	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.7117 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.03 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid	CCCCCC(O)C=CC1OC(O)CC(O)C1CC=CCC(O)=O	2469.4	Standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid	CCCCCC(O)C=CC1OC(O)CC(O)C1CC=CCC(O)=O	2706.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TMS,isomer #1	CCCCCC(C=CC1OC(O[Si](C)(C)C)CC(O)C1CC=CCC(=O)O)O[Si](C)(C)C	2890.2	Semi standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TMS,isomer #1	CCCCCC(C=CC1OC(O[Si](C)(C)C)CC(O)C1CC=CCC(=O)O)O[Si](C)(C)C	2696.4	Standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TMS,isomer #1	CCCCCC(C=CC1OC(O[Si](C)(C)C)CC(O)C1CC=CCC(=O)O)O[Si](C)(C)C	3650.8	Standard polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TMS,isomer #3	CCCCCC(C=CC1OC(O)CC(O)C1CC=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2853.3	Semi standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TMS,isomer #3	CCCCCC(C=CC1OC(O)CC(O)C1CC=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2752.7	Standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TMS,isomer #3	CCCCCC(C=CC1OC(O)CC(O)C1CC=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3680.7	Standard polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TMS,isomer #4	CCCCCC(O)C=CC1OC(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC=CCC(=O)O	2867.9	Semi standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TMS,isomer #4	CCCCCC(O)C=CC1OC(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC=CCC(=O)O	2641.1	Standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TMS,isomer #4	CCCCCC(O)C=CC1OC(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC=CCC(=O)O	3588.3	Standard polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TMS,isomer #5	CCCCCC(O)C=CC1OC(O[Si](C)(C)C)CC(O)C1CC=CCC(=O)O[Si](C)(C)C	2802.6	Semi standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TMS,isomer #5	CCCCCC(O)C=CC1OC(O[Si](C)(C)C)CC(O)C1CC=CCC(=O)O[Si](C)(C)C	2711.9	Standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TMS,isomer #5	CCCCCC(O)C=CC1OC(O[Si](C)(C)C)CC(O)C1CC=CCC(=O)O[Si](C)(C)C	3671.0	Standard polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,3TMS,isomer #1	CCCCCC(C=CC1OC(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC=CCC(=O)O)O[Si](C)(C)C	2812.8	Semi standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,3TMS,isomer #1	CCCCCC(C=CC1OC(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC=CCC(=O)O)O[Si](C)(C)C	2672.0	Standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,3TMS,isomer #1	CCCCCC(C=CC1OC(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC=CCC(=O)O)O[Si](C)(C)C	3275.8	Standard polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,3TMS,isomer #2	CCCCCC(C=CC1OC(O[Si](C)(C)C)CC(O)C1CC=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2751.4	Semi standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,3TMS,isomer #2	CCCCCC(C=CC1OC(O[Si](C)(C)C)CC(O)C1CC=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2767.1	Standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,3TMS,isomer #2	CCCCCC(C=CC1OC(O[Si](C)(C)C)CC(O)C1CC=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3320.7	Standard polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,3TMS,isomer #3	CCCCCC(C=CC1OC(O)CC(O[Si](C)(C)C)C1CC=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2754.6	Semi standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,3TMS,isomer #3	CCCCCC(C=CC1OC(O)CC(O[Si](C)(C)C)C1CC=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2755.1	Standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,3TMS,isomer #3	CCCCCC(C=CC1OC(O)CC(O[Si](C)(C)C)C1CC=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3296.0	Standard polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,1TBDMS,isomer #1	CCCCCC(C=CC1OC(O)CC(O)C1CC=CCC(=O)O)O[Si](C)(C)C(C)(C)C	3202.1	Semi standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,1TBDMS,isomer #1	CCCCCC(C=CC1OC(O)CC(O)C1CC=CCC(=O)O)O[Si](C)(C)C(C)(C)C	2913.7	Standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,1TBDMS,isomer #1	CCCCCC(C=CC1OC(O)CC(O)C1CC=CCC(=O)O)O[Si](C)(C)C(C)(C)C	4045.9	Standard polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TBDMS,isomer #1	CCCCCC(C=CC1OC(O[Si](C)(C)C(C)(C)C)CC(O)C1CC=CCC(=O)O)O[Si](C)(C)C(C)(C)C	3319.7	Semi standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TBDMS,isomer #1	CCCCCC(C=CC1OC(O[Si](C)(C)C(C)(C)C)CC(O)C1CC=CCC(=O)O)O[Si](C)(C)C(C)(C)C	3119.5	Standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TBDMS,isomer #1	CCCCCC(C=CC1OC(O[Si](C)(C)C(C)(C)C)CC(O)C1CC=CCC(=O)O)O[Si](C)(C)C(C)(C)C	3720.7	Standard polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TBDMS,isomer #3	CCCCCC(C=CC1OC(O)CC(O)C1CC=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3359.7	Semi standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TBDMS,isomer #3	CCCCCC(C=CC1OC(O)CC(O)C1CC=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3201.9	Standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TBDMS,isomer #3	CCCCCC(C=CC1OC(O)CC(O)C1CC=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3725.0	Standard polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TBDMS,isomer #5	CCCCCC(O)C=CC1OC(O[Si](C)(C)C(C)(C)C)CC(O)C1CC=CCC(=O)O[Si](C)(C)C(C)(C)C	3271.3	Semi standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TBDMS,isomer #5	CCCCCC(O)C=CC1OC(O[Si](C)(C)C(C)(C)C)CC(O)C1CC=CCC(=O)O[Si](C)(C)C(C)(C)C	3126.7	Standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TBDMS,isomer #5	CCCCCC(O)C=CC1OC(O[Si](C)(C)C(C)(C)C)CC(O)C1CC=CCC(=O)O[Si](C)(C)C(C)(C)C	3722.0	Standard polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TBDMS,isomer #6	CCCCCC(O)C=CC1OC(O)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCC(=O)O[Si](C)(C)C(C)(C)C	3303.3	Semi standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TBDMS,isomer #6	CCCCCC(O)C=CC1OC(O)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCC(=O)O[Si](C)(C)C(C)(C)C	3108.5	Standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,2TBDMS,isomer #6	CCCCCC(O)C=CC1OC(O)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCC(=O)O[Si](C)(C)C(C)(C)C	3700.5	Standard polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,3TBDMS,isomer #4	CCCCCC(O)C=CC1OC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCC(=O)O[Si](C)(C)C(C)(C)C	3441.9	Semi standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,3TBDMS,isomer #4	CCCCCC(O)C=CC1OC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCC(=O)O[Si](C)(C)C(C)(C)C	3254.6	Standard non polar	33892256
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid,3TBDMS,isomer #4	CCCCCC(O)C=CC1OC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCC(=O)O[Si](C)(C)C(C)(C)C	3408.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8983000000-6670f464141af0be2e50	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-11-03	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 - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid 10V, Positive-QTOF	splash10-004i-0029000000-486618c45e3652f0abba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid 20V, Positive-QTOF	splash10-0a4i-9314000000-c05525088475e906eac5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid 40V, Positive-QTOF	splash10-0a4l-9500000000-360bebc4fdec8cafc418	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid 10V, Negative-QTOF	splash10-0006-0009000000-f06a87e4cd9775888635	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid 20V, Negative-QTOF	splash10-0006-3059000000-e2efb3b105e309bb9a26	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid 40V, Negative-QTOF	splash10-00ku-9680000000-072c422c4b7e434204e2	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

1432

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1477

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 (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid (HMDB0245411)

MOL for HMDB0245411 ((Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid)

3D MOL for HMDB0245411 ((Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid)

3D SDF for HMDB0245411 ((Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid)

3D-SDF for HMDB0245411 ((Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid)

PDB for HMDB0245411 ((Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid)

3D PDB for HMDB0245411 ((Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid)

SMILES for HMDB0245411 ((Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid)

INCHI for HMDB0245411 ((Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid)

Structure for HMDB0245411 ((Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid)

3D Structure for HMDB0245411 ((Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra