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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:12:09 UTC

Update Date

2022-03-07 02:51:28 UTC

HMDB ID

HMDB0013041

Secondary Accession Numbers

HMDB13041

Metabolite Identification

Common Name

Prostaglandin H1

Description

Prostaglandin H1 (PGH1) is the precursor to all 1-series thromboxanes, and is a suicide inhibitor of platelet thromboxane synthase, possessing a Ki of 28 mM.2 PGH1 also acts on the aryl hydrocarbon receptor (AhR) by stimulating AhR transformation and DNA binding in vitro. It also induces AhR-dependent reporter gene expression in mouse hepatoma cells in culture.3. 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, 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

HMDB0013041
     RDKit          3D
Prostaglandin H1
 59 60  0  0  0  0  0  0  0  0999 V2000
   -6.6822    0.2380    1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    0.0406    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -0.8066   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -0.1804    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665    1.1768   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    1.6876    0.4255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1443    2.9383   -0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    0.6708    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    0.4038   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -0.5637   -1.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6457   -1.6086   -2.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7329   -2.8538   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -2.7045   -1.2661 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3096   -2.5704   -2.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -2.0477   -3.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -1.3317   -0.5820 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9728   -0.7845   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    0.5911    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    1.0627    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    0.1999    1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116    0.7177    1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790    0.7342    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6178    1.2441    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726    1.5700    2.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6041    1.3502    0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652   -0.7443    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010    0.6771    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5327    0.9393    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434    1.0320   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3717   -0.5239   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1628   -0.9209   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177   -1.7781    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -0.8294    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -0.1058    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767    1.8895   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    1.0126   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    1.7407    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    3.1232   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    0.1415    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751    1.0001   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.0156   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -1.3883   -3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -3.7611   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -2.6986   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -3.4796   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -1.5495    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -1.4756    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -0.9317   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    0.6710    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    1.3429   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    1.0228   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    2.1233    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    0.1139    2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -0.8422    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    0.0938    2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    1.7510    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -0.2701    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8820    1.4882   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    1.9468   -0.6785 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  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  1  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
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  1
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  6
 11 42  1  6
 12 43  1  0
 12 44  1  0
 13 45  1  1
 16 46  1  1
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
M  END


  Mrv0541 02251208152D          

 25 26  0  0  1  0            999 V2000
   14.0410  -16.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0410  -15.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265  -15.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265  -14.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6120  -14.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6120  -13.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265  -12.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8975  -12.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8975  -12.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1831  -11.6976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4686  -12.1101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9923  -11.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4686  -10.4601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7541  -10.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7541  -11.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1831  -10.8726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8975  -10.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6120  -10.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265  -10.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0410  -10.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7555  -10.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4699  -10.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1844  -10.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8989  -10.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1844   -9.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  6  0  0  0
 11 15  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013041

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H]2C[C@@H](OO2)[C@H]1CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/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/h12-13,15-19,21H,2-11,14H2,1H3,(H,22,23)/b13-12+/t15-,16-,17-,18+,19-/m0/s1

> <INCHI_KEY>
NTAYABHEVAQSJS-NDWDMBLISA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.55917958700563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1S,4R,5S,6S)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.318849242666666

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.680578253608306

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.405126945305199

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6260429931702425

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
96.9253

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(1S,4R,5S,6S)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013041
     RDKit          3D
Prostaglandin H1
 59 60  0  0  0  0  0  0  0  0999 V2000
   -6.6822    0.2380    1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    0.0406    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -0.8066   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -0.1804    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665    1.1768   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    1.6876    0.4255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1443    2.9383   -0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    0.6708    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    0.4038   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -0.5637   -1.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6457   -1.6086   -2.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7329   -2.8538   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -2.7045   -1.2661 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3096   -2.5704   -2.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -2.0477   -3.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -1.3317   -0.5820 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9728   -0.7845   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    0.5911    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    1.0627    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    0.1999    1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116    0.7177    1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790    0.7342    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6178    1.2441    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726    1.5700    2.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6041    1.3502    0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652   -0.7443    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010    0.6771    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5327    0.9393    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434    1.0320   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3717   -0.5239   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1628   -0.9209   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177   -1.7781    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -0.8294    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -0.1058    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767    1.8895   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    1.0126   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    1.7407    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    3.1232   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    0.1415    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751    1.0001   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.0156   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -1.3883   -3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -3.7611   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -2.6986   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -3.4796   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -1.5495    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -1.4756    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -0.9317   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    0.6710    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    1.3429   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    1.0228   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    2.1233    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    0.1139    2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -0.8422    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    0.0938    2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    1.7510    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -0.2701    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8820    1.4882   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    1.9468   -0.6785 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  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  1  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
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  1
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  6
 11 42  1  6
 12 43  1  0
 12 44  1  0
 13 45  1  1
 16 46  1  1
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      26.210 -31.076   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.210 -29.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.876 -28.766   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.876 -27.226   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.542 -26.456   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.542 -24.916   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      24.876 -24.146   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      22.209 -24.146   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.209 -22.606   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.875 -21.836   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.541 -22.606   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.652 -21.066   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.541 -19.526   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.208 -20.296   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      18.208 -21.836   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.875 -20.296   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.209 -19.526   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.542 -20.296   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.876 -19.526   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.210 -20.296   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.544 -19.526   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.877 -20.296   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.211 -19.526   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      31.545 -20.296   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      30.211 -17.986   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   11   14                                                       
CONECT   16   10   13   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0013041
HETATM    1  C1  UNL     1      -6.682   0.238   1.647  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.497   0.041   0.146  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.277  -0.807  -0.123  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.025  -0.180   0.412  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.767   1.177  -0.213  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.466   1.688   0.425  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.144   2.938  -0.089  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.428   0.671   0.097  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.105   0.404  -1.173  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.111  -0.564  -1.618  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.646  -1.609  -2.562  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.733  -2.854  -1.656  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.754  -2.704  -1.266  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.310  -2.570  -2.517  1.00  0.00           O  
HETATM   15  O3  UNL     1       0.449  -2.048  -3.326  1.00  0.00           O  
HETATM   16  C13 UNL     1       0.618  -1.332  -0.582  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.973  -0.784  -0.226  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.963   0.591   0.303  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.365   1.063   0.598  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.043   0.200   1.621  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.412   0.718   1.931  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.279   0.734   0.702  1.00  0.00           C  
HETATM   23  C20 UNL     1       7.618   1.244   1.129  1.00  0.00           C  
HETATM   24  O4  UNL     1       7.873   1.570   2.309  1.00  0.00           O  
HETATM   25  O5  UNL     1       8.604   1.350   0.150  1.00  0.00           O  
HETATM   26  H1  UNL     1      -6.965  -0.744   2.091  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.801   0.677   2.119  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.533   0.939   1.776  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.443   1.032  -0.312  1.00  0.00           H  
HETATM   30  H5  UNL     1      -7.372  -0.524  -0.220  1.00  0.00           H  
HETATM   31  H6  UNL     1      -5.163  -0.921  -1.211  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.418  -1.778   0.384  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.173  -0.829   0.097  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.006  -0.106   1.518  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.577   1.889  -0.067  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.621   1.013  -1.300  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.559   1.741   1.514  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.754   3.123  -0.847  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.926   0.142   0.868  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.675   1.000  -1.911  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.662   0.016  -2.207  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.529  -1.388  -3.097  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.901  -3.761  -2.239  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.393  -2.699  -0.810  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.114  -3.480  -0.633  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.023  -1.550   0.325  1.00  0.00           H  
HETATM   47  H22 UNL     1       2.355  -1.476   0.584  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.649  -0.932  -1.085  1.00  0.00           H  
HETATM   49  H24 UNL     1       1.374   0.671   1.265  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.492   1.343  -0.359  1.00  0.00           H  
HETATM   51  H26 UNL     1       3.991   1.023  -0.340  1.00  0.00           H  
HETATM   52  H27 UNL     1       3.386   2.123   0.930  1.00  0.00           H  
HETATM   53  H28 UNL     1       3.395   0.114   2.510  1.00  0.00           H  
HETATM   54  H29 UNL     1       4.094  -0.842   1.198  1.00  0.00           H  
HETATM   55  H30 UNL     1       5.901   0.094   2.723  1.00  0.00           H  
HETATM   56  H31 UNL     1       5.296   1.751   2.349  1.00  0.00           H  
HETATM   57  H32 UNL     1       6.337  -0.270   0.260  1.00  0.00           H  
HETATM   58  H33 UNL     1       5.882   1.488  -0.023  1.00  0.00           H  
HETATM   59  H34 UNL     1       8.478   1.947  -0.679  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7    8   37
CONECT    7   38
CONECT    8    9    9   39
CONECT    9   10   40
CONECT   10   11   16   41
CONECT   11   12   15   42
CONECT   12   13   43   44
CONECT   13   14   16   45
CONECT   14   15
CONECT   16   17   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   55   56
CONECT   22   23   57   58
CONECT   23   24   24   25
CONECT   25   59
END

HMDB0013041
     RDKit          3D
Prostaglandin H1
 59 60  0  0  0  0  0  0  0  0999 V2000
   -6.6822    0.2380    1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    0.0406    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -0.8066   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -0.1804    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665    1.1768   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    1.6876    0.4255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1443    2.9383   -0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    0.6708    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    0.4038   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -0.5637   -1.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6457   -1.6086   -2.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7329   -2.8538   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -2.7045   -1.2661 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3096   -2.5704   -2.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -2.0477   -3.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -1.3317   -0.5820 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9728   -0.7845   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    0.5911    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    1.0627    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    0.1999    1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116    0.7177    1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790    0.7342    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6178    1.2441    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726    1.5700    2.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6041    1.3502    0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652   -0.7443    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010    0.6771    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5327    0.9393    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434    1.0320   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3717   -0.5239   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1628   -0.9209   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177   -1.7781    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -0.8294    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -0.1058    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767    1.8895   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    1.0126   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    1.7407    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    3.1232   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    0.1415    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751    1.0001   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.0156   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -1.3883   -3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -3.7611   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -2.6986   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -3.4796   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -1.5495    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -1.4756    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -0.9317   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    0.6710    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    1.3429   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    1.0228   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    2.1233    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    0.1139    2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -0.8422    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    0.0938    2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    1.7510    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -0.2701    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8820    1.4882   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    1.9468   -0.6785 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  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  1  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
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  1
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  6
 11 42  1  6
 12 43  1  0
 12 44  1  0
 13 45  1  1
 16 46  1  1
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
M  END

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Synonyms

Value	Source
9alpha,11alpha-Epidioxy-15(S)-hydroxy-13-trans-prostenoate	HMDB
9alpha,11alpha-Epidioxy-15(S)-hydroxy-13-trans-prostenoic acid	HMDB
PGH(,1)	HMDB
7-[(1S,4R,5S,6S)-6-[(1E,3S)-3-Hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoate	Generator

Chemical Formula

C₂₀H₃₄O₅

Average Molecular Weight

354.481

Monoisotopic Molecular Weight

354.240624198

IUPAC Name

7-[(1S,4R,5S,6S)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid

Traditional Name

7-[(1S,4R,5S,6S)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)\C=C\[C@@H]1[C@@H]2C[C@@H](OO2)[C@H]1CCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H34O5/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/h12-13,15-19,21H,2-11,14H2,1H3,(H,22,23)/b13-12+/t15-,16-,17-,18+,19-/m0/s1

InChI Key

NTAYABHEVAQSJS-NDWDMBLISA-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
Fatty alcohol
Heterocyclic fatty acid
Hydroxy fatty acid
Ortho-dioxane
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
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0013041)
Cell membrane (HMDB: HMDB0013041)

Biofluid or Excreta

Urine (HMDB: HMDB0013041)

Cellular substructure

Extracellular (HMDB: HMDB0013041)
Membrane (HMDB: HMDB0013041)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013041)

Source

Endogenous

Endogenous (HMDB: HMDB0013041)

Animal

Animal (HMDB: HMDB0013041)

Exogenous

Food

Food (HMDB: HMDB0013041)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0013041)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0013041)

Cellular process

Cell signaling (HMDB: HMDB0013041)

Multicellular process

Inflammatory response (HMDB: HMDB0013041)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0013041)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0013041)

Nutrient

Nutrient (HMDB: HMDB0013041)

Modulator

Immunomodulator (HMDB: HMDB0013041)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0013041)

Emulsifier (HMDB: HMDB0013041)

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	0.017 g/L	ALOGPS
logP	4.37	ALOGPS
logP	4.32	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.41	ChemAxon
pKa (Strongest Basic)	-1.6	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	13	ChemAxon
Refractivity	96.93 m³·mol⁻¹	ChemAxon
Polarizability	41.56 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
DarkChem	[M+H]+	188.45	31661259
DarkChem	[M-H]-	188.753	31661259
DeepCCS	[M+H]+	197.441	30932474
DeepCCS	[M-H]-	195.044	30932474
DeepCCS	[M-2H]-	228.78	30932474
DeepCCS	[M+Na]+	203.384	30932474
AllCCS	[M+H]+	194.3	32859911
AllCCS	[M+H-H2O]+	191.7	32859911
AllCCS	[M+NH4]+	196.7	32859911
AllCCS	[M+Na]+	197.4	32859911
AllCCS	[M-H]-	193.8	32859911
AllCCS	[M+Na-2H]-	195.0	32859911
AllCCS	[M+HCOO]-	196.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prostaglandin H1	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H]2C[C@@H](OO2)[C@H]1CCCCCCC(O)=O	4088.6	Standard polar	33892256
Prostaglandin H1	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H]2C[C@@H](OO2)[C@H]1CCCCCCC(O)=O	2636.5	Standard non polar	33892256
Prostaglandin H1	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H]2C[C@@H](OO2)[C@H]1CCCCCCC(O)=O	2673.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prostaglandin H1,1TMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1[C@@H]2C[C@@H](OO2)[C@H]1CCCCCCC(=O)O)O[Si](C)(C)C	2676.2	Semi standard non polar	33892256
Prostaglandin H1,1TMS,isomer #2	CCCCC[C@H](O)/C=C/[C@@H]1[C@@H]2C[C@@H](OO2)[C@H]1CCCCCCC(=O)O[Si](C)(C)C	2649.0	Semi standard non polar	33892256
Prostaglandin H1,2TMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1[C@@H]2C[C@@H](OO2)[C@H]1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2740.0	Semi standard non polar	33892256
Prostaglandin H1,1TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1[C@@H]2C[C@@H](OO2)[C@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2880.9	Semi standard non polar	33892256
Prostaglandin H1,1TBDMS,isomer #2	CCCCC[C@H](O)/C=C/[C@@H]1[C@@H]2C[C@@H](OO2)[C@H]1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2882.6	Semi standard non polar	33892256
Prostaglandin H1,2TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1[C@@H]2C[C@@H](OO2)[C@H]1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3169.4	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 H1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-01wu-4192000000-bc99d7562ca1dd0e54a9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin H1 GC-MS (2 TMS) - 70eV, Positive	splash10-00gr-9242300000-88d88d034143c85f0ad0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin H1 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 H1 10V, Positive-QTOF	splash10-000i-0019000000-2c081e879b4aa402d298	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H1 20V, Positive-QTOF	splash10-05n0-5579000000-590ab4244e220b0caa9f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H1 40V, Positive-QTOF	splash10-05to-9300000000-f6e1bf96abe81b6952fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H1 10V, Negative-QTOF	splash10-0udi-0009000000-142292a24df2444e493e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H1 20V, Negative-QTOF	splash10-0f79-1029000000-18da725097025f2b15f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H1 40V, Negative-QTOF	splash10-0a4i-9242000000-15942f2140f731ead6d9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H1 10V, Positive-QTOF	splash10-014r-0009000000-9366db7527d16336dec2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H1 20V, Positive-QTOF	splash10-014l-5379000000-eeaefff600dc9037681a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H1 40V, Positive-QTOF	splash10-05mo-9500000000-5251e610b43b3ef3ae45	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H1 10V, Negative-QTOF	splash10-0udi-0009000000-c17a630eaa2ea7e31c4e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H1 20V, Negative-QTOF	splash10-00di-0009000000-17100385a9b3f576ce83	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H1 40V, Negative-QTOF	splash10-0f83-2095000000-077e73dd859c29e303ec	2021-09-24	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

FDB029266

KNApSAcK ID

Not Available

Chemspider ID

30776687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50921242

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

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 H1 (HMDB0013041)

MOL for HMDB0013041 (Prostaglandin H1)

3D MOL for HMDB0013041 (Prostaglandin H1)

3D SDF for HMDB0013041 (Prostaglandin H1)

3D-SDF for HMDB0013041 (Prostaglandin H1)

PDB for HMDB0013041 (Prostaglandin H1)

3D PDB for HMDB0013041 (Prostaglandin H1)

SMILES for HMDB0013041 (Prostaglandin H1)

INCHI for HMDB0013041 (Prostaglandin H1)

Structure for HMDB0013041 (Prostaglandin H1)

3D Structure for HMDB0013041 (Prostaglandin H1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra