Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:30:33 UTC

Update Date

2021-09-26 22:52:01 UTC

HMDB ID

HMDB0244345

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid

Description

5-[4-hydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]pent-3-enoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review very few articles have been published on 5-[4-hydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]pent-3-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (z)-5-[(2r,3s,4s)-4-hydroxy-2-[(e)-3-hydroxyoct-1-enyl]oxan-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)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-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

HMDB0244345
     RDKit          3D
(Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic...
 53 53  0  0  0  0  0  0  0  0999 V2000
   -4.2160    3.1189   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    1.9657    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    0.7947   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    0.0616   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425   -0.6217   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    0.1269   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    0.8302    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.8734   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -0.8868    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -1.8383    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802   -1.7608    1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -2.9739    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -2.8923    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -2.7379   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -2.3234   -1.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.6976   -1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -0.3357   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.7772   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    1.7835   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    1.9293    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    3.2236    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    4.0030   -0.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    3.5807    1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    3.2667   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    4.0250    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620    2.9697   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523    1.8366    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698    2.4317    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2448    1.0598   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407    0.0357    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086    0.6568   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2945   -0.7522   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065   -1.1620   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -1.5120   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    0.7809   -1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110    0.3170    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915   -1.5707   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -0.1551    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786   -2.8736    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489   -3.1791    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -3.7619    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -2.0539    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -3.8500    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -3.6853   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -2.9734   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -1.8715   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -0.2258   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -0.3703   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    0.7986   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    2.5577   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    1.1482    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    2.0064    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    2.8525    2.2635 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
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 16 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 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
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
M  END


  Mrv1652309102123302D          

 23 23  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
   10.0026   -4.9500    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
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
  7  6  1  4  0  0  0
  7  8  2  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
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  6 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244345

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)C=CC1OCCC(O)C1CC=CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O5/c1-2-3-4-7-14(19)10-11-17-15(16(20)12-13-23-17)8-5-6-9-18(21)22/h5-6,10-11,14-17,19-20H,2-4,7-9,12-13H2,1H3,(H,21,22)

> <INCHI_KEY>
CMBTXTLLBGRNAY-UHFFFAOYSA-N

> <FORMULA>
C18H30O5

> <MOLECULAR_WEIGHT>
326.433

> <EXACT_MASS>
326.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.49330372789521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.1877279713333317

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.52688139586035

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.407788838098882

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468558945098072

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
91.3661

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244345
     RDKit          3D
(Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic...
 53 53  0  0  0  0  0  0  0  0999 V2000
   -4.2160    3.1189   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    1.9657    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    0.7947   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    0.0616   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425   -0.6217   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    0.1269   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    0.8302    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.8734   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -0.8868    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -1.8383    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802   -1.7608    1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -2.9739    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -2.8923    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -2.7379   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -2.3234   -1.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.6976   -1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -0.3357   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.7772   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    1.7835   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    1.9293    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    3.2236    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    4.0030   -0.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    3.5807    1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    3.2667   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    4.0250    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620    2.9697   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523    1.8366    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698    2.4317    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2448    1.0598   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407    0.0357    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086    0.6568   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2945   -0.7522   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065   -1.1620   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -1.5120   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    0.7809   -1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110    0.3170    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915   -1.5707   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -0.1551    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786   -2.8736    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489   -3.1791    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -3.7619    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -2.0539    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -3.8500    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -3.6853   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -2.9734   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -1.8715   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -0.2258   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -0.3703   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    0.7986   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    2.5577   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    1.1482    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    2.0064    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    2.8525    2.2635 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
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 16 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 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
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-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  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669  -7.700   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   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   11                                                            
CONECT   16   10   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    6                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0244345
HETATM    1  C1  UNL     1      -4.216   3.119  -0.295  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.565   1.966   0.620  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.157   0.795  -0.027  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.523   0.062  -1.110  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.242  -0.622  -1.038  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.983   0.127  -0.807  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.854   0.830   0.354  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.841  -0.873  -0.818  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.075  -0.887   0.141  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.185  -1.838   0.156  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.880  -1.761   1.378  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.595  -2.974   1.464  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.727  -2.892   0.482  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.210  -2.738  -0.933  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.271  -2.323  -1.722  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.111  -1.698  -1.008  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.786  -0.336  -1.089  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.823   0.777  -1.218  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.663   1.783  -0.391  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.472   1.929   0.837  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.243   3.224   0.796  1.00  0.00           C  
HETATM   22  O4  UNL     1       3.146   4.003  -0.187  1.00  0.00           O  
HETATM   23  O5  UNL     1       4.078   3.581   1.845  1.00  0.00           O  
HETATM   24  H1  UNL     1      -5.077   3.267  -0.981  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.141   4.025   0.337  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.262   2.970  -0.828  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.852   1.837   1.435  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.470   2.432   1.219  1.00  0.00           H  
HETATM   29  H6  UNL     1      -6.245   1.060  -0.285  1.00  0.00           H  
HETATM   30  H7  UNL     1      -5.341   0.036   0.814  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.509   0.657  -2.091  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.294  -0.752  -1.415  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.106  -1.162  -2.047  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.274  -1.512  -0.329  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.790   0.781  -1.711  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.011   0.317   1.161  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.792  -1.571  -1.621  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.026  -0.155   0.934  1.00  0.00           H  
HETATM   39  H16 UNL     1       0.779  -2.874   0.126  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.949  -3.179   2.472  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.887  -3.762   1.096  1.00  0.00           H  
HETATM   42  H19 UNL     1       4.411  -2.054   0.723  1.00  0.00           H  
HETATM   43  H20 UNL     1       4.292  -3.850   0.537  1.00  0.00           H  
HETATM   44  H21 UNL     1       2.836  -3.685  -1.319  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.991  -2.973  -1.799  1.00  0.00           H  
HETATM   46  H23 UNL     1       1.549  -1.872  -1.939  1.00  0.00           H  
HETATM   47  H24 UNL     1       3.565  -0.226  -0.348  1.00  0.00           H  
HETATM   48  H25 UNL     1       3.330  -0.370  -2.090  1.00  0.00           H  
HETATM   49  H26 UNL     1       1.141   0.799  -2.107  1.00  0.00           H  
HETATM   50  H27 UNL     1       0.899   2.558  -0.607  1.00  0.00           H  
HETATM   51  H28 UNL     1       3.225   1.148   0.976  1.00  0.00           H  
HETATM   52  H29 UNL     1       1.787   2.006   1.730  1.00  0.00           H  
HETATM   53  H30 UNL     1       4.666   2.853   2.263  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7    8   35
CONECT    7   36
CONECT    8    9    9   37
CONECT    9   10   38
CONECT   10   11   16   39
CONECT   11   12
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   16   44
CONECT   15   45
CONECT   16   17   46
CONECT   17   18   47   48
CONECT   18   19   19   49
CONECT   19   20   50
CONECT   20   21   51   52
CONECT   21   22   22   23
CONECT   23   53
END

HMDB0244345
     RDKit          3D
(Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic...
 53 53  0  0  0  0  0  0  0  0999 V2000
   -4.2160    3.1189   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    1.9657    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    0.7947   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    0.0616   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425   -0.6217   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    0.1269   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    0.8302    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.8734   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -0.8868    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -1.8383    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802   -1.7608    1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -2.9739    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -2.8923    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -2.7379   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -2.3234   -1.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.6976   -1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -0.3357   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.7772   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    1.7835   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    1.9293    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    3.2236    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    4.0030   -0.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    3.5807    1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    3.2667   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    4.0250    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620    2.9697   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523    1.8366    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698    2.4317    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2448    1.0598   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407    0.0357    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086    0.6568   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2945   -0.7522   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065   -1.1620   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -1.5120   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    0.7809   -1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110    0.3170    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915   -1.5707   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -0.1551    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786   -2.8736    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489   -3.1791    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -3.7619    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -2.0539    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -3.8500    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -3.6853   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -2.9734   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -1.8715   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -0.2258   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -0.3703   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    0.7986   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    2.5577   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    1.1482    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    2.0064    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    2.8525    2.2635 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
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 16 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 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
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-[4-Hydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]pent-3-enoate	Generator
(Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(e)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoate	Generator

Chemical Formula

C₁₈H₃₀O₅

Average Molecular Weight

326.433

Monoisotopic Molecular Weight

326.209324066

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCC(O)C=CC1OCCC(O)C1CC=CCC(O)=O

InChI Identifier

InChI=1S/C18H30O5/c1-2-3-4-7-14(19)10-11-17-15(16(20)12-13-23-17)8-5-6-9-18(21)22/h5-6,10-11,14-17,19-20H,2-4,7-9,12-13H2,1H3,(H,21,22)

InChI Key

CMBTXTLLBGRNAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Oxane
Fatty acyl
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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)

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	3.2	ALOGPS
logP	2.19	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.41	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	91.37 m³·mol⁻¹	ChemAxon
Polarizability	37.49 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]+	181.274	30932474
DeepCCS	[M-H]-	178.916	30932474
DeepCCS	[M-2H]-	211.801	30932474
DeepCCS	[M+Na]+	187.367	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid	CCCCCC(O)C=CC1OCCC(O)C1CC=CCC(O)=O	3825.7	Standard polar	33892256
(Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid	CCCCCC(O)C=CC1OCCC(O)C1CC=CCC(O)=O	2383.8	Standard non polar	33892256
(Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid	CCCCCC(O)C=CC1OCCC(O)C1CC=CCC(O)=O	2554.5	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 - (Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9872000000-fe3eeafea0071ccb77f1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-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)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-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)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-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)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-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)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-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)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid GC-MS (TMS_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)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid GC-MS (TBDMS_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)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-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)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-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)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-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)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid GC-MS (TBDMS_3_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)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid 10V, Positive-QTOF	splash10-0a4l-2089000000-f61643e2305720c6ccbd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid 20V, Positive-QTOF	splash10-052f-9351000000-7cdd369099dce5d87c04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid 40V, Positive-QTOF	splash10-0aou-9500000000-9d52e32c806a8724222e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid 10V, Negative-QTOF	splash10-004i-0009000000-fb3dc35e3853d1478858	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid 20V, Negative-QTOF	splash10-056r-3049000000-6a41bcb5ed4c4d109211	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid 40V, Negative-QTOF	splash10-059y-9450000000-c9d06b714068f70df52d	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid (HMDB0244345)

MOL for HMDB0244345 ((Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid)

3D MOL for HMDB0244345 ((Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid)

3D SDF for HMDB0244345 ((Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid)

3D-SDF for HMDB0244345 ((Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid)

PDB for HMDB0244345 ((Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid)

3D PDB for HMDB0244345 ((Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid)

SMILES for HMDB0244345 ((Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid)

INCHI for HMDB0244345 ((Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid)

Structure for HMDB0244345 ((Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid)

3D Structure for HMDB0244345 ((Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra