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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:12:08 UTC

Update Date

2022-03-07 02:51:28 UTC

HMDB ID

HMDB0013040

Secondary Accession Numbers

HMDB13040

Metabolite Identification

Common Name

Prostaglandin H3

Description

Prostaglandin H3 (PGH3) can be enzymatically converted by platelets into thromboxane A3 (TXA3). Both prostaglandin H2 (PGH2) and thromboxane A2 (TXA2) aggregate human platelet-rich plasma. In contrast, PGH3 and TXA3 do not. PGH3 and TXA3 increase platelet cyclic AMP in platelet-rich plasma and thereby (1) inhibit aggregation by other agonists, (2) block the ADP-induced release reaction, and (3) suppress platelet phospholipase-A2 activity or events leading to its activation. PGI3 (A'7-prostacyclin; synthesized from PGH3 by blood vessel enzyme) and PGI2 (prostacyclin) exert similar effects. Both compounds are potent coronary relaxants that also inhibit aggregation in human platelet-rich plasma and increase platelet adenylate cyclase activity. Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent and are able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis through receptor-mediated G-protein linked signalling pathways.

Structure

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

HMDB0013040
     RDKit          3D
Prostaglandin H3
 55 56  0  0  0  0  0  0  0  0999 V2000
    7.5775    2.2085    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    1.6145   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793    0.2283   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -0.7667   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -0.7345    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -1.2650   -0.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3865   -0.4954   -1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -1.1886    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -1.2924   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -1.2245    0.3659 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1366   -0.9258    1.8251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3083    0.6027    1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    0.7718    1.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8154    0.0498    2.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -0.9584    2.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -0.0688   -0.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2973   -0.6110   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711    0.4562   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    0.6811   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562   -0.1363    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -0.8645    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2948   -0.0410   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194    0.8519   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5029    2.1004   -1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569    0.4293   -2.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744    3.1241    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9485    1.4531    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4538    2.5453   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975    1.6846   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544    2.2889   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7058    0.0568   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376   -1.7717   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795    0.2035    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654   -1.5288    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -2.3118   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.4464   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -1.0480    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -1.4313   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -2.1416    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -1.4368    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    1.0790    2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    0.8710    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    1.7969    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.4629   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -1.1335   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -1.4273   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    1.0992   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346    1.5423   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665   -0.8895    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    0.5730    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772   -1.5571   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3813   -1.5960    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1912   -0.7225   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5406    0.5750    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3812   -0.2277   -3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 16 10  1  0
 15 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  6
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  1
 11 40  1  1
 12 41  1  0
 12 42  1  0
 13 43  1  6
 16 44  1  6
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 25 55  1  0
M  END

      
  Mrv1652305171818022D          

 25 26  0  0  0  0            999 V2000
10010.675210013.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.390110013.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.214010013.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.927810013.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.641510013.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.355310013.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.069210013.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.675210012.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.390110012.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.094910012.0338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10009.520510012.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.247810013.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10008.533010013.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.533010012.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.247810012.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10009.962610012.4558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10009.962610013.2812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10015.069210012.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.809210012.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.087110011.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.801510010.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.515510011.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.515510012.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.227410012.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.783810013.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
 12 11  1  1  0  0  0
 15 11  1  1  0  0  0
 17  1  1  6  0  0  0
 16  8  1  1  0  0  0
  7 18  2  0  0  0  0
 10 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 20  1  0  0  0  0
  7 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013040

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h3-4,6-7,12-13,15-19,21H,2,5,8-11,14H2,1H3,(H,22,23)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <INCHI_KEY>
PVTQTOGPOPGQGE-SAMSIYEGSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.455

> <EXACT_MASS>
350.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.70953879138795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S,5Z)-3-hydroxyocta-1,5-dien-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.5950059293333325

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.591508496208274

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355294010270015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.664976579097757

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
99.1585

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S,5Z)-3-hydroxyocta-1,5-dien-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013040
     RDKit          3D
Prostaglandin H3
 55 56  0  0  0  0  0  0  0  0999 V2000
    7.5775    2.2085    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    1.6145   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793    0.2283   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -0.7667   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -0.7345    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -1.2650   -0.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3865   -0.4954   -1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -1.1886    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -1.2924   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -1.2245    0.3659 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1366   -0.9258    1.8251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3083    0.6027    1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    0.7718    1.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8154    0.0498    2.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -0.9584    2.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -0.0688   -0.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2973   -0.6110   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711    0.4562   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    0.6811   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562   -0.1363    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -0.8645    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2948   -0.0410   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194    0.8519   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5029    2.1004   -1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569    0.4293   -2.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744    3.1241    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9485    1.4531    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4538    2.5453   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975    1.6846   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544    2.2889   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7058    0.0568   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376   -1.7717   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795    0.2035    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654   -1.5288    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -2.3118   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.4464   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -1.0480    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -1.4313   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -2.1416    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -1.4368    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    1.0790    2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    0.8710    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    1.7969    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.4629   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -1.1335   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -1.4273   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    1.0992   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346    1.5423   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665   -0.8895    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    0.5730    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772   -1.5571   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3813   -1.5960    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1912   -0.7225   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5406    0.5750    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3812   -0.2277   -3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 16 10  1  0
 15 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  6
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  1
 11 40  1  1
 12 41  1  0
 12 42  1  0
 13 43  1  6
 16 44  1  6
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 25 55  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0    8686.5948692.226   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8687.9288691.457   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8689.4668691.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8690.7998692.226   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8692.1318691.457   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8693.4638692.226   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8694.7968691.457   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8686.5948689.149   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8687.9288689.919   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8689.2448689.130   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8684.4388690.688   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8683.9298692.228   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8682.5958691.458   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8682.5958689.918   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8683.9298689.147   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8685.2638689.918   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8685.2638691.458   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0    8694.7968689.919   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8690.5778689.896   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8689.2298687.589   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8690.5638686.818   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8691.8968687.589   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8691.8968689.128   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8693.2258689.895   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    8696.1308692.227   0.000  0.00  0.00           O+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   18   25                                                  
CONECT    8    9   16                                                       
CONECT    9    8   10                                                       
CONECT   10    9   19   20                                                  
CONECT   11   12   15                                                       
CONECT   12   17   13   11                                                  
CONECT   13   12   14                                                       
CONECT   14   15   13                                                       
CONECT   15   16   14   11                                                  
CONECT   16   15   17    8                                                  
CONECT   17   12   16    1                                                  
CONECT   18    7                                                            
CONECT   19   10                                                            
CONECT   20   21   10                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25    7                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0013040
HETATM    1  C1  UNL     1       7.577   2.208   0.255  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.485   1.615  -0.619  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.779   0.228  -0.997  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.000  -0.767  -0.676  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.747  -0.735   0.081  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.562  -1.265  -0.739  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.386  -0.495  -1.888  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.339  -1.189   0.121  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.137  -1.292  -0.423  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.084  -1.225   0.366  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.137  -0.926   1.825  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.308   0.603   1.729  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.094   0.772   1.122  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.815   0.050   2.065  1.00  0.00           O  
HETATM   15  O3  UNL     1      -1.109  -0.958   2.438  1.00  0.00           O  
HETATM   16  C13 UNL     1      -0.973  -0.069  -0.092  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.297  -0.611  -0.610  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.171   0.456  -1.037  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.355   0.681  -0.495  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.856  -0.136   0.578  1.00  0.00           C  
HETATM   21  C18 UNL     1      -6.115  -0.865   0.254  1.00  0.00           C  
HETATM   22  C19 UNL     1      -7.295  -0.041  -0.028  1.00  0.00           C  
HETATM   23  C20 UNL     1      -7.219   0.852  -1.187  1.00  0.00           C  
HETATM   24  O4  UNL     1      -7.503   2.100  -1.050  1.00  0.00           O  
HETATM   25  O5  UNL     1      -6.857   0.429  -2.449  1.00  0.00           O  
HETATM   26  H1  UNL     1       7.174   3.124   0.764  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.948   1.453   0.994  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.454   2.545  -0.333  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.498   1.685  -0.149  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.454   2.289  -1.531  1.00  0.00           H  
HETATM   31  H6  UNL     1       7.706   0.057  -1.574  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.338  -1.772  -1.022  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.479   0.203   0.547  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.865  -1.529   0.889  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.786  -2.312  -1.040  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.204   0.446  -1.587  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.500  -1.048   1.186  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.076  -1.431  -1.493  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.708  -2.142   0.323  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.916  -1.437   2.330  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.359   1.079   2.705  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.087   0.871   1.026  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.382   1.797   0.995  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.458   0.463  -0.937  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.971  -1.134  -1.587  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.672  -1.427  -0.018  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.796   1.099  -1.868  1.00  0.00           H  
HETATM   48  H23 UNL     1      -4.935   1.542  -0.888  1.00  0.00           H  
HETATM   49  H24 UNL     1      -4.166  -0.890   1.009  1.00  0.00           H  
HETATM   50  H25 UNL     1      -5.101   0.573   1.456  1.00  0.00           H  
HETATM   51  H26 UNL     1      -5.877  -1.557  -0.633  1.00  0.00           H  
HETATM   52  H27 UNL     1      -6.381  -1.596   1.092  1.00  0.00           H  
HETATM   53  H28 UNL     1      -8.191  -0.723  -0.123  1.00  0.00           H  
HETATM   54  H29 UNL     1      -7.541   0.575   0.887  1.00  0.00           H  
HETATM   55  H30 UNL     1      -7.381  -0.228  -3.000  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4    4   31
CONECT    4    5   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   15   40
CONECT   12   13   41   42
CONECT   13   14   16   43
CONECT   14   15
CONECT   16   17   44
CONECT   17   18   45   46
CONECT   18   19   19   47
CONECT   19   20   48
CONECT   20   21   49   50
CONECT   21   22   51   52
CONECT   22   23   53   54
CONECT   23   24   24   25
CONECT   25   55
END

HMDB0013040
     RDKit          3D
Prostaglandin H3
 55 56  0  0  0  0  0  0  0  0999 V2000
    7.5775    2.2085    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    1.6145   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793    0.2283   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -0.7667   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -0.7345    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -1.2650   -0.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3865   -0.4954   -1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -1.1886    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -1.2924   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -1.2245    0.3659 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1366   -0.9258    1.8251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3083    0.6027    1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    0.7718    1.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8154    0.0498    2.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -0.9584    2.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -0.0688   -0.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2973   -0.6110   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711    0.4562   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    0.6811   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562   -0.1363    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -0.8645    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2948   -0.0410   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194    0.8519   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5029    2.1004   -1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569    0.4293   -2.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744    3.1241    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9485    1.4531    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4538    2.5453   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975    1.6846   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544    2.2889   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7058    0.0568   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376   -1.7717   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795    0.2035    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654   -1.5288    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -2.3118   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.4464   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -1.0480    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -1.4313   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -2.1416    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -1.4368    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    1.0790    2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    0.8710    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    1.7969    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.4629   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -1.1335   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -1.4273   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    1.0992   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346    1.5423   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665   -0.8895    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    0.5730    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772   -1.5571   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3813   -1.5960    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1912   -0.7225   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5406    0.5750    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3812   -0.2277   -3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 16 10  1  0
 15 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  6
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  1
 11 40  1  1
 12 41  1  0
 12 42  1  0
 13 43  1  6
 16 44  1  6
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 25 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5Z,9alpha,11alpha,13E,15S,17Z)-9,11-Epidioxy-15-hydroxyprosta-5,13,17-trien-1-Oic acid	ChEBI
(5Z,9S,11R,13E,15S,17Z)-15-Hydroxy-9,11-epidioxyprosta-5,13,17-trienoic acid	ChEBI
PGH3	ChEBI
(5Z,9a,11a,13E,15S,17Z)-9,11-Epidioxy-15-hydroxyprosta-5,13,17-trien-1-Oate	Generator
(5Z,9a,11a,13E,15S,17Z)-9,11-Epidioxy-15-hydroxyprosta-5,13,17-trien-1-Oic acid	Generator
(5Z,9alpha,11alpha,13E,15S,17Z)-9,11-Epidioxy-15-hydroxyprosta-5,13,17-trien-1-Oate	Generator
(5Z,9Α,11α,13E,15S,17Z)-9,11-epidioxy-15-hydroxyprosta-5,13,17-trien-1-Oate	Generator
(5Z,9Α,11α,13E,15S,17Z)-9,11-epidioxy-15-hydroxyprosta-5,13,17-trien-1-Oic acid	Generator
(5Z,9S,11R,13E,15S,17Z)-15-Hydroxy-9,11-epidioxyprosta-5,13,17-trienoate	Generator

Chemical Formula

C₂₀H₃₀O₅

Average Molecular Weight

350.455

Monoisotopic Molecular Weight

350.209324066

IUPAC Name

(5Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S,5Z)-3-hydroxyocta-1,5-dien-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

Traditional Name

(5Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S,5Z)-3-hydroxyocta-1,5-dien-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

CAS Registry Number

60114-66-1

SMILES

CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O

InChI Identifier

InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h3-4,6-7,12-13,15-19,21H,2,5,8-11,14H2,1H3,(H,22,23)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

InChI Key

PVTQTOGPOPGQGE-SAMSIYEGSA-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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0013040)
Membrane (HMDB: HMDB0013040)

Source

Exogenous

Exogenous (HMDB: HMDB0013040)

Endogenous

Endogenous (HMDB: HMDB0013040)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.041 g/L	ALOGPS
logP	4.22	ALOGPS
logP	3.6	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	99.16 m³·mol⁻¹	ChemAxon
Polarizability	38.71 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]+	197.451	30932474
DeepCCS	[M-H]-	195.055	30932474
DeepCCS	[M-2H]-	228.328	30932474
DeepCCS	[M+Na]+	203.363	30932474
AllCCS	[M+H]+	191.9	32859911
AllCCS	[M+H-H2O]+	189.1	32859911
AllCCS	[M+NH4]+	194.4	32859911
AllCCS	[M+Na]+	195.1	32859911
AllCCS	[M-H]-	191.4	32859911
AllCCS	[M+Na-2H]-	192.6	32859911
AllCCS	[M+HCOO]-	194.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prostaglandin H3	CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O	4243.7	Standard polar	33892256
Prostaglandin H3	CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O	2512.4	Standard non polar	33892256
Prostaglandin H3	CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O	2730.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prostaglandin H3,1TMS,isomer #1	CC/C=C\C[C@@H](/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2752.7	Semi standard non polar	33892256
Prostaglandin H3,1TMS,isomer #2	CC/C=C\C[C@H](O)/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2688.3	Semi standard non polar	33892256
Prostaglandin H3,2TMS,isomer #1	CC/C=C\C[C@@H](/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2733.0	Semi standard non polar	33892256
Prostaglandin H3,1TBDMS,isomer #1	CC/C=C\C[C@@H](/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	2946.3	Semi standard non polar	33892256
Prostaglandin H3,1TBDMS,isomer #2	CC/C=C\C[C@H](O)/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	2911.0	Semi standard non polar	33892256
Prostaglandin H3,2TBDMS,isomer #1	CC/C=C\C[C@@H](/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3180.5	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 - Prostaglandin H3 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin H3 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 - Prostaglandin H3 10V, Positive-QTOF	splash10-001i-0019000000-77e67e33d78d860c2b69	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H3 20V, Positive-QTOF	splash10-067r-5197000000-a340b5689ff35749ead6	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H3 40V, Positive-QTOF	splash10-00kr-9300000000-3f5fdbb50eb4e2f4786e	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H3 10V, Positive-QTOF	splash10-0159-0019000000-15c30c1364eb62a11cdc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H3 20V, Positive-QTOF	splash10-0159-3294000000-c385acec093995b9b2cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H3 40V, Positive-QTOF	splash10-014l-9700000000-953ce8ec5b904f32214e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H3 10V, Negative-QTOF	splash10-000t-0009000000-d5a90b83be9f7c55e538	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H3 20V, Negative-QTOF	splash10-014i-0039000000-9792e0648327259104ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H3 40V, Negative-QTOF	splash10-001i-5293000000-1bd1d88436ef3645370f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029265

KNApSAcK ID

Not Available

Chemspider ID

52085727

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101600091

PDB ID

Not Available

ChEBI ID

134407

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Prostaglandin H3 (HMDB0013040)

MOL for HMDB0013040 (Prostaglandin H3)

3D MOL for HMDB0013040 (Prostaglandin H3)

3D SDF for HMDB0013040 (Prostaglandin H3)

3D-SDF for HMDB0013040 (Prostaglandin H3)

PDB for HMDB0013040 (Prostaglandin H3)

3D PDB for HMDB0013040 (Prostaglandin H3)

SMILES for HMDB0013040 (Prostaglandin H3)

INCHI for HMDB0013040 (Prostaglandin H3)

Structure for HMDB0013040 (Prostaglandin H3)

3D Structure for HMDB0013040 (Prostaglandin H3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra