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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:29:09 UTC

Update Date

2022-03-07 03:17:58 UTC

HMDB ID

HMDB0062683

Secondary Accession Numbers

HMDB62683

Metabolite Identification

Common Name

19-hydroxyprostaglandin H2(1-)

Description

19-hydroxyprostaglandin H2(1-) belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review a small amount of articles have been published on 19-hydroxyprostaglandin H2(1-).

Structure

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

  Mrv1652305171807342D          

 26 27  0  0  0  0            999 V2000
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -3.3661    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  4  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  2  0  0  0  0
  1  7  2  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
 12 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 15  9  1  0  0  0  0
 14 10  1  0  0  0  0
 26  5  1  0  0  0  0
M  END

HMDB0062683
     RDKit          3D
19-hydroxyprostaglandin H2(1-)
 58 59  0  0  0  0  0  0  0  0999 V2000
   -6.4524    0.9984    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8912    0.2666    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422   -0.8248    0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397    1.1478   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272    1.5596    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    2.4290   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580    1.8771   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819    1.5551   -2.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    0.7164   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -0.5044   -1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -1.6676   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -2.7379   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -3.6887   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -2.6618    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -2.3775    1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -2.2936    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -1.4746   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398   -1.5029   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -1.3157   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052   -0.3103   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -0.0858    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    1.2532    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428    1.5398    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5241    1.6171    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563    1.5547   -0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8103    1.7669    1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086    2.1059    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5169    0.7016    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744    0.7067    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7323   -0.1115   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463   -1.6511    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176    1.9889   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    0.4544   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    2.1568    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363    0.6500    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    2.6569    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579    3.3972   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    2.6651   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    2.1825   -3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    0.9916   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162   -0.6679   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -2.2332   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032   -3.1862   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050   -3.9030   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -4.5673    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -2.9705    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -0.5513    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -0.6517   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -2.4321   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -2.0214    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    0.4108   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603   -0.8494    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0090   -0.1256   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    1.2831    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414    2.0553    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    2.5040    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4798    0.7005    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584    1.4749    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 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  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 17 11  1  0
 16 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 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
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 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
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

  Mrv1652305171807342D          

 26 27  0  0  0  0            999 V2000
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -3.3661    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  4  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  2  0  0  0  0
  1  7  2  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
 12 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 15  9  1  0  0  0  0
 14 10  1  0  0  0  0
 26  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062683

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)CCCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h2,4,11-12,14-19,21-22H,3,5-10,13H2,1H3,(H,23,24)

> <INCHI_KEY>
MTVPUJQVDLAVML-UHFFFAOYSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.47

> <EXACT_MASS>
368.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.654321637221024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[6-(3,7-dihydroxyoct-1-en-1-yl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
2.492255328999999

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.680522243616885

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355294503304817

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3246323083111289

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
99.7884

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[6-(3,7-dihydroxyoct-1-en-1-yl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062683
     RDKit          3D
19-hydroxyprostaglandin H2(1-)
 58 59  0  0  0  0  0  0  0  0999 V2000
   -6.4524    0.9984    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8912    0.2666    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422   -0.8248    0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397    1.1478   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272    1.5596    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    2.4290   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580    1.8771   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819    1.5551   -2.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    0.7164   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -0.5044   -1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -1.6676   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -2.7379   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -3.6887   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -2.6618    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -2.3775    1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -2.2936    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -1.4746   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398   -1.5029   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -1.3157   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052   -0.3103   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -0.0858    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    1.2532    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428    1.5398    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5241    1.6171    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563    1.5547   -0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8103    1.7669    1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086    2.1059    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5169    0.7016    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744    0.7067    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7323   -0.1115   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463   -1.6511    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176    1.9889   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    0.4544   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    2.1568    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363    0.6500    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    2.6569    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579    3.3972   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    2.6651   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    2.1825   -3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    0.9916   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162   -0.6679   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -2.2332   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032   -3.1862   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050   -3.9030   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -4.5673    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -2.9705    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -0.5513    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -0.6517   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -2.4321   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -2.0214    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    0.4108   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603   -0.8494    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0090   -0.1256   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    1.2831    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414    2.0553    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    2.5040    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4798    0.7005    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584    1.4749    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 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  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 17 11  1  0
 16 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 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
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 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
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  14.630   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.002  13.860   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  10.010   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  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.283   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.002   7.700   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.668  16.170   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   12   16    9                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    5                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0062683
HETATM    1  C1  UNL     1      -6.452   0.998   1.487  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.891   0.267   0.307  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.142  -0.825   0.730  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.940   1.148  -0.517  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.827   1.560   0.385  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.793   2.429  -0.225  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.058   1.877  -1.390  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.882   1.555  -2.473  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.174   0.716  -1.016  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.427  -0.504  -1.397  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.629  -1.668  -1.079  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.377  -2.738  -0.294  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.168  -3.689  -0.107  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.588  -2.662   0.720  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.418  -2.378   1.647  1.00  0.00           O  
HETATM   16  O4  UNL     1      -1.531  -2.294   0.990  1.00  0.00           O  
HETATM   17  C13 UNL     1       0.594  -1.475  -0.226  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.840  -1.503  -1.095  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.082  -1.316  -0.313  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.905  -0.310  -0.540  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.170  -0.086   0.227  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.112   1.253   0.908  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.343   1.540   1.694  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.524   1.617   0.844  1.00  0.00           C  
HETATM   25  O5  UNL     1       7.456   1.555  -0.392  1.00  0.00           O  
HETATM   26  O6  UNL     1       8.810   1.767   1.379  1.00  0.00           O  
HETATM   27  H1  UNL     1      -6.409   2.106   1.374  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.517   0.702   1.701  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.874   0.707   2.388  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.732  -0.111  -0.343  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.346  -1.651   0.266  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.518   1.989  -0.946  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.591   0.454  -1.335  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.302   2.157   1.218  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.436   0.650   0.884  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.036   2.657   0.564  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.258   3.397  -0.489  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.372   2.665  -1.766  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.797   2.182  -3.226  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.328   0.992  -0.419  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.316  -0.668  -2.009  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.315  -2.233  -2.029  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.203  -3.186  -0.790  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.305  -3.903  -1.068  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.457  -4.567   0.486  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.524  -2.971   1.110  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.508  -0.551   0.342  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.738  -0.652  -1.815  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.882  -2.432  -1.699  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.321  -2.021   0.463  1.00  0.00           H  
HETATM   51  H25 UNL     1       3.676   0.411  -1.324  1.00  0.00           H  
HETATM   52  H26 UNL     1       5.260  -0.849   1.055  1.00  0.00           H  
HETATM   53  H27 UNL     1       6.009  -0.126  -0.461  1.00  0.00           H  
HETATM   54  H28 UNL     1       4.254   1.283   1.640  1.00  0.00           H  
HETATM   55  H29 UNL     1       4.941   2.055   0.152  1.00  0.00           H  
HETATM   56  H30 UNL     1       6.237   2.504   2.244  1.00  0.00           H  
HETATM   57  H31 UNL     1       6.480   0.701   2.446  1.00  0.00           H  
HETATM   58  H32 UNL     1       8.958   1.475   2.332  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   30
CONECT    3   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8    9   38
CONECT    8   39
CONECT    9   10   10   40
CONECT   10   11   41
CONECT   11   12   17   42
CONECT   12   13   16   43
CONECT   13   14   44   45
CONECT   14   15   17   46
CONECT   15   16
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   54   55
CONECT   23   24   56   57
CONECT   24   25   25   26
CONECT   26   58
END

HMDB0062683
     RDKit          3D
19-hydroxyprostaglandin H2(1-)
 58 59  0  0  0  0  0  0  0  0999 V2000
   -6.4524    0.9984    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8912    0.2666    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422   -0.8248    0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397    1.1478   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272    1.5596    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    2.4290   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580    1.8771   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819    1.5551   -2.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    0.7164   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -0.5044   -1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -1.6676   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -2.7379   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -3.6887   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -2.6618    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -2.3775    1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -2.2936    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -1.4746   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398   -1.5029   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -1.3157   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052   -0.3103   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -0.0858    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    1.2532    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428    1.5398    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5241    1.6171    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563    1.5547   -0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8103    1.7669    1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086    2.1059    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5169    0.7016    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744    0.7067    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7323   -0.1115   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463   -1.6511    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176    1.9889   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    0.4544   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    2.1568    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363    0.6500    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    2.6569    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579    3.3972   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    2.6651   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    2.1825   -3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    0.9916   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162   -0.6679   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -2.2332   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032   -3.1862   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050   -3.9030   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -4.5673    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -2.9705    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -0.5513    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -0.6517   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -2.4321   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -2.0214    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    0.4108   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603   -0.8494    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0090   -0.1256   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    1.2831    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414    2.0553    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    2.5040    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4798    0.7005    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584    1.4749    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 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  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 17 11  1  0
 16 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 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
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 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
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-[6-(3,7-Dihydroxyoct-1-en-1-yl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate	HMDB
19-Hydroxyprostaglandin H2	HMDB

Chemical Formula

C₂₀H₃₂O₆

Average Molecular Weight

368.47

Monoisotopic Molecular Weight

368.21988875

IUPAC Name

7-[6-(3,7-dihydroxyoct-1-en-1-yl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

Traditional Name

7-[6-(3,7-dihydroxyoct-1-en-1-yl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CC(O)CCCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(O)=O

InChI Identifier

InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h2,4,11-12,14-19,21-22H,3,5-10,13H2,1H3,(H,23,24)

InChI Key

MTVPUJQVDLAVML-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Long-chain fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Ortho-dioxane
Fatty acid
Unsaturated fatty acid
Ortho-dioxolane
Dialkyl peroxide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0062683)

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	0.18 g/l	ALOGPS
LogP	3.19	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.48	ALOGPS
logP	2.49	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	99.79 m³·mol⁻¹	ChemAxon
Polarizability	41.65 Å³	ChemAxon
Number of Rings	2	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]+	186.462	30932474
DeepCCS	[M-H]-	184.104	30932474
DeepCCS	[M-2H]-	216.99	30932474
DeepCCS	[M+Na]+	192.555	30932474
AllCCS	[M+H]+	195.4	32859911
AllCCS	[M+H-H2O]+	192.9	32859911
AllCCS	[M+NH4]+	197.8	32859911
AllCCS	[M+Na]+	198.5	32859911
AllCCS	[M-H]-	194.5	32859911
AllCCS	[M+Na-2H]-	195.8	32859911
AllCCS	[M+HCOO]-	197.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
19-hydroxyprostaglandin H2(1-)	CC(O)CCCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(O)=O	3945.2	Standard polar	33892256
19-hydroxyprostaglandin H2(1-)	CC(O)CCCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(O)=O	2548.3	Standard non polar	33892256
19-hydroxyprostaglandin H2(1-)	CC(O)CCCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(O)=O	2788.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
19-hydroxyprostaglandin H2(1-),1TMS,isomer #1	CC(CCCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(=O)O)O[Si](C)(C)C	2948.1	Semi standard non polar	33892256
19-hydroxyprostaglandin H2(1-),1TMS,isomer #2	CC(O)CCCC(C=CC1C2CC(OO2)C1CC=CCCCC(=O)O)O[Si](C)(C)C	2958.1	Semi standard non polar	33892256
19-hydroxyprostaglandin H2(1-),1TMS,isomer #3	CC(O)CCCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(=O)O[Si](C)(C)C	2879.1	Semi standard non polar	33892256
19-hydroxyprostaglandin H2(1-),2TMS,isomer #1	CC(CCCC(C=CC1C2CC(OO2)C1CC=CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2942.1	Semi standard non polar	33892256
19-hydroxyprostaglandin H2(1-),2TMS,isomer #2	CC(CCCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2883.9	Semi standard non polar	33892256
19-hydroxyprostaglandin H2(1-),2TMS,isomer #3	CC(O)CCCC(C=CC1C2CC(OO2)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2869.9	Semi standard non polar	33892256
19-hydroxyprostaglandin H2(1-),3TMS,isomer #1	CC(CCCC(C=CC1C2CC(OO2)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2867.5	Semi standard non polar	33892256
19-hydroxyprostaglandin H2(1-),1TBDMS,isomer #1	CC(CCCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3177.9	Semi standard non polar	33892256
19-hydroxyprostaglandin H2(1-),1TBDMS,isomer #2	CC(O)CCCC(C=CC1C2CC(OO2)C1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3185.8	Semi standard non polar	33892256
19-hydroxyprostaglandin H2(1-),1TBDMS,isomer #3	CC(O)CCCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C	3121.3	Semi standard non polar	33892256
19-hydroxyprostaglandin H2(1-),2TBDMS,isomer #1	CC(CCCC(C=CC1C2CC(OO2)C1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3385.6	Semi standard non polar	33892256
19-hydroxyprostaglandin H2(1-),2TBDMS,isomer #2	CC(CCCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3341.4	Semi standard non polar	33892256
19-hydroxyprostaglandin H2(1-),2TBDMS,isomer #3	CC(O)CCCC(C=CC1C2CC(OO2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3334.4	Semi standard non polar	33892256
19-hydroxyprostaglandin H2(1-),3TBDMS,isomer #1	CC(CCCC(C=CC1C2CC(OO2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3520.5	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 - 19-hydroxyprostaglandin H2(1-) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-hydroxyprostaglandin H2(1-) 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 - 19-hydroxyprostaglandin H2(1-) 10V, Positive-QTOF	splash10-0f89-0009000000-6f5e8375dab4e5006087	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-hydroxyprostaglandin H2(1-) 20V, Positive-QTOF	splash10-0f89-1159000000-0d2d9a7f4ea7ef276e13	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-hydroxyprostaglandin H2(1-) 40V, Positive-QTOF	splash10-000i-8920000000-cf1ff6db094020280a70	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-hydroxyprostaglandin H2(1-) 10V, Negative-QTOF	splash10-014j-0009000000-d48c1d97498141ff4303	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-hydroxyprostaglandin H2(1-) 20V, Negative-QTOF	splash10-052b-1029000000-be27f1bf38ce1b75d120	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-hydroxyprostaglandin H2(1-) 40V, Negative-QTOF	splash10-0a4i-9343000000-097af288f340d9c8b44c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-hydroxyprostaglandin H2(1-) 10V, Positive-QTOF	splash10-001i-0009000000-63ec4cd64a404549ab65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-hydroxyprostaglandin H2(1-) 20V, Positive-QTOF	splash10-00lr-1179000000-dd0e8ba95b54bc46e8d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-hydroxyprostaglandin H2(1-) 40V, Positive-QTOF	splash10-0a4i-8920000000-1259545c16e9129fa3e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-hydroxyprostaglandin H2(1-) 10V, Negative-QTOF	splash10-014i-0009000000-3351d61a5187dac83d71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-hydroxyprostaglandin H2(1-) 20V, Negative-QTOF	splash10-067r-0009000000-486ae74033736f84a98a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-hydroxyprostaglandin H2(1-) 40V, Negative-QTOF	splash10-000w-5494000000-0fe04cc5c3fa5799f4e4	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74886500

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76460715

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

Bylund J, Hidestrand M, Ingelman-Sundberg M, Oliw EH: Identification of CYP4F8 in human seminal vesicles as a prominent 19-hydroxylase of prostaglandin endoperoxides. J Biol Chem. 2000 Jul 21;275(29):21844-9. [PubMed:10791960 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 19-hydroxyprostaglandin H2(1-) (HMDB0062683)

MOL for HMDB0062683 (19-hydroxyprostaglandin H2(1-))

3D MOL for HMDB0062683 (19-hydroxyprostaglandin H2(1-))

3D SDF for HMDB0062683 (19-hydroxyprostaglandin H2(1-))

3D-SDF for HMDB0062683 (19-hydroxyprostaglandin H2(1-))

PDB for HMDB0062683 (19-hydroxyprostaglandin H2(1-))

3D PDB for HMDB0062683 (19-hydroxyprostaglandin H2(1-))

SMILES for HMDB0062683 (19-hydroxyprostaglandin H2(1-))

INCHI for HMDB0062683 (19-hydroxyprostaglandin H2(1-))

Structure for HMDB0062683 (19-hydroxyprostaglandin H2(1-))

3D Structure for HMDB0062683 (19-hydroxyprostaglandin H2(1-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra