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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-14 00:26:01 UTC

Update Date

2022-03-07 02:49:21 UTC

HMDB ID

HMDB0004685

Secondary Accession Numbers

HMDB04685

Metabolite Identification

Common Name

13,14-Dihydro-15-keto PGF2a

Description

13,14-dihydro-15-keto PGF2a E1 is an isoprostane. The isoprostanes embody a vast family of novel prostaglandin-like lipids that are produced by nonenzymatic peroxidation of arachidonic acid (AA) in response to free radicals and reactive oxygen species. Although free AA is required for the formation of prostaglandins by cyclooxygenases, the isoprostanes can be generated nonenzymatically from esterified AA in membrane phospholipids before being released by a phospholipase(s). Another dissimilarity is that isoprostanes feature side chains that are almost exclusively orientated cis relative to the cyclopentane ring and are therefore distinct from the prostaglandins, which always have side chains in the trans configuration. Nevertheless, isoprostanes are isomeric with prostaglandins and have been given the prefix D-, E-, and F{alpha}- to denote the prostane ring shared with PGD2, PGE2, and PGF2{alpha} respectively. An additional level of complexity is that peroxidation of AA can occur at one of any of four carbon atoms producing regioisomers, the so-called 5-, 12-, 8-, and 15-series isoprostanes, each consisting of eight racemic diastereomers. Thus, a total of 64 isomers can be generated for each of the D-, E-, and F{alpha}-ring isoprostanes. (PMID: 15528403 ). 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

HMDB0004685
     RDKit          3D
13,14-Dihydro-15-keto PGF2a
 59 59  0  0  0  0  0  0  0  0999 V2000
    6.3315    2.5111   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8205    1.3570   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    0.0755   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -0.0345   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    0.8970   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    0.6164   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    0.0362   -1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    1.0750    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    0.7997    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -0.6004    0.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7568   -1.5580    1.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0909   -1.7512    1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -2.8140    1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -2.2572    1.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9889   -2.6503    0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -0.7781    1.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3927    0.0257    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -0.2684    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998   -0.7631    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945   -1.0822   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602   -0.2915   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389    1.1758   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371    1.7591   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552    2.5163    0.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6106    1.5517    0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    3.2438   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    3.0482   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559    2.1582   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9016    1.1681   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960    1.5965    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193   -0.2204   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277   -0.7257   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -1.0954   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    0.0527    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.9500   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088    0.7888   -2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    0.7307    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607    2.1945    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.3687    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    1.2675    1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -1.0449   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -1.2467    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -2.7215    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -3.2859    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -3.5227    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -2.5867    2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -3.1413    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -0.4244    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    1.1185    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -0.0644   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492   -0.0462    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490   -0.9691    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243   -2.1701   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -1.0415   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8712   -0.6670   -2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7859   -0.5309   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421    1.4850   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5598    1.5761   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885    2.2101    1.6182 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  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
  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
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  6
 11 42  1  1
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  1
 15 47  1  0
 16 48  1  1
 17 49  1  0
 17 50  1  0
 18 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 02231219582D          

 25 25  0  0  1  0            999 V2000
   24.9773  -21.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3269  -19.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8534  -19.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4458  -14.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8748  -14.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2073  -20.1602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8748  -19.6753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4622  -20.9448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5422  -20.1602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2873  -20.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4226  -19.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8748  -18.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8096  -20.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5892  -18.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0249  -20.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5892  -17.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4118  -20.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6272  -20.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8748  -17.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0141  -21.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8748  -16.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2294  -20.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1603  -15.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6163  -21.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1603  -15.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  1  0  0  0
  3 15  2  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004685

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1

> <INCHI_KEY>
VKTIONYPMSCHQI-XAGFEHLVSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.996519513409766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.024569415666666

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.546683647943198

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.30630545882051

> <JCHEM_PKA_STRONGEST_BASIC>
-2.86345736064329

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
98.47999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,14-dihydro-15-keto-PGF2α

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004685
     RDKit          3D
13,14-Dihydro-15-keto PGF2a
 59 59  0  0  0  0  0  0  0  0999 V2000
    6.3315    2.5111   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8205    1.3570   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    0.0755   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -0.0345   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    0.8970   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    0.6164   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    0.0362   -1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    1.0750    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    0.7997    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -0.6004    0.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7568   -1.5580    1.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0909   -1.7512    1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -2.8140    1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -2.2572    1.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9889   -2.6503    0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -0.7781    1.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3927    0.0257    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -0.2684    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998   -0.7631    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945   -1.0822   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602   -0.2915   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389    1.1758   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371    1.7591   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552    2.5163    0.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6106    1.5517    0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    3.2438   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    3.0482   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559    2.1582   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9016    1.1681   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960    1.5965    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193   -0.2204   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277   -0.7257   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -1.0954   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    0.0527    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.9500   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088    0.7888   -2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    0.7307    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607    2.1945    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.3687    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    1.2675    1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -1.0449   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -1.2467    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -2.7215    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -3.2859    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -3.5227    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -2.5867    2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -3.1413    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -0.4244    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    1.1185    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -0.0644   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492   -0.0462    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490   -0.9691    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243   -2.1701   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -1.0415   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8712   -0.6670   -2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7859   -0.5309   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421    1.4850   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5598    1.5761   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885    2.2101    1.6182 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  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
  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
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  6
 11 42  1  1
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  1
 15 47  1  0
 16 48  1  1
 17 49  1  0
 17 50  1  0
 18 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                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      46.624 -40.343   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      51.010 -37.156   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      42.660 -36.205   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      45.632 -27.487   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      48.300 -27.487   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      47.054 -37.632   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      48.300 -36.727   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.529 -39.097   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      49.545 -37.632   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.070 -39.097   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.589 -37.156   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      48.300 -35.187   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.445 -38.187   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      49.633 -34.417   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.980 -37.711   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      49.633 -32.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.835 -38.742   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.371 -38.266   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.300 -32.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.226 -39.296   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.300 -30.567   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.762 -38.820   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.966 -29.797   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.617 -39.851   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      46.966 -28.257   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   15                                                            
CONECT    4   25                                                            
CONECT    5   25                                                            
CONECT    6    7    8   11                                                  
CONECT    7    6    9   12                                                  
CONECT    8    1    6   10                                                  
CONECT    9    2    7   10                                                  
CONECT   10    8    9                                                       
CONECT   11    6   13                                                       
CONECT   12    7   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15    3   13   17                                                  
CONECT   16   14   19                                                       
CONECT   17   15   18                                                       
CONECT   18   17   20                                                       
CONECT   19   16   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22                                                            
CONECT   25    4    5   23                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0004685
HETATM    1  C1  UNL     1       6.332   2.511  -1.570  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.820   1.357  -0.775  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.095   0.075  -0.977  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.691  -0.034  -0.585  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.748   0.897  -1.246  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.327   0.616  -0.800  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.617   0.036  -1.584  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.929   1.075   0.555  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.509   0.800   0.874  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.058  -0.600   0.840  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.757  -1.558   1.783  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.091  -1.751   1.492  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.066  -2.814   1.551  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.484  -2.257   1.348  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.989  -2.650   0.127  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.350  -0.778   1.388  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.393   0.026   0.699  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.680  -0.268   1.352  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.700  -0.763   0.713  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.695  -1.082  -0.701  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.760  -0.291  -1.420  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.639   1.176  -1.417  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.637   1.759  -0.077  1.00  0.00           C  
HETATM   24  O4  UNL     1      -4.655   2.516   0.236  1.00  0.00           O  
HETATM   25  O5  UNL     1      -6.611   1.552   0.863  1.00  0.00           O  
HETATM   26  H1  UNL     1       5.829   3.244  -0.927  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.266   3.048  -1.960  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.756   2.158  -2.444  1.00  0.00           H  
HETATM   29  H4  UNL     1       7.902   1.168  -1.035  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.796   1.597   0.334  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.219  -0.220  -2.076  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.728  -0.726  -0.472  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.350  -1.095  -0.833  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.637   0.053   0.550  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.985   1.950  -0.991  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.809   0.789  -2.336  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.642   0.731   1.337  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.061   2.195   0.543  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.111   1.369   0.124  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.281   1.267   1.875  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.148  -1.045  -0.162  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.572  -1.247   2.833  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.216  -2.721   1.297  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.226  -3.286   0.587  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.014  -3.523   2.400  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.129  -2.587   2.202  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.828  -3.141   0.301  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.311  -0.424   2.447  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.095   1.119   0.917  1.00  0.00           H  
HETATM   50  H25 UNL     1      -2.345  -0.064  -0.377  1.00  0.00           H  
HETATM   51  H26 UNL     1      -3.749  -0.046   2.440  1.00  0.00           H  
HETATM   52  H27 UNL     1      -5.649  -0.969   1.263  1.00  0.00           H  
HETATM   53  H28 UNL     1      -5.024  -2.170  -0.837  1.00  0.00           H  
HETATM   54  H29 UNL     1      -3.734  -1.042  -1.237  1.00  0.00           H  
HETATM   55  H30 UNL     1      -5.871  -0.667  -2.489  1.00  0.00           H  
HETATM   56  H31 UNL     1      -6.786  -0.531  -0.995  1.00  0.00           H  
HETATM   57  H32 UNL     1      -4.742   1.485  -2.005  1.00  0.00           H  
HETATM   58  H33 UNL     1      -6.560   1.576  -1.940  1.00  0.00           H  
HETATM   59  H34 UNL     1      -6.788   2.210   1.618  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    7    8
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   16   41
CONECT   11   12   13   42
CONECT   12   43
CONECT   13   14   44   45
CONECT   14   15   16   46
CONECT   15   47
CONECT   16   17   48
CONECT   17   18   49   50
CONECT   18   19   19   51
CONECT   19   20   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

HMDB0004685
     RDKit          3D
13,14-Dihydro-15-keto PGF2a
 59 59  0  0  0  0  0  0  0  0999 V2000
    6.3315    2.5111   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8205    1.3570   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    0.0755   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -0.0345   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    0.8970   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    0.6164   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    0.0362   -1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    1.0750    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    0.7997    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -0.6004    0.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7568   -1.5580    1.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0909   -1.7512    1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -2.8140    1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -2.2572    1.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9889   -2.6503    0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -0.7781    1.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3927    0.0257    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -0.2684    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998   -0.7631    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945   -1.0822   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602   -0.2915   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389    1.1758   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371    1.7591   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552    2.5163    0.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6106    1.5517    0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    3.2438   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    3.0482   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559    2.1582   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9016    1.1681   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960    1.5965    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193   -0.2204   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277   -0.7257   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -1.0954   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    0.0527    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.9500   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088    0.7888   -2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    0.7307    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607    2.1945    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.3687    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    1.2675    1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -1.0449   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -1.2467    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -2.7215    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -3.2859    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -3.5227    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -2.5867    2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -3.1413    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -0.4244    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    1.1185    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -0.0644   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492   -0.0462    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490   -0.9691    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243   -2.1701   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -1.0415   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8712   -0.6670   -2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7859   -0.5309   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421    1.4850   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5598    1.5761   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885    2.2101    1.6182 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  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
  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
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  6
 11 42  1  1
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  1
 15 47  1  0
 16 48  1  1
 17 49  1  0
 17 50  1  0
 18 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
13,14-Dihydro-15-keto-prostaglandin F2a	ChEBI
13,14-Dihydro-15-ketoprostaglandin F2alpha	ChEBI
15-Keto-13,14-dihydro-PGF2alpha	ChEBI
15-Keto-13,14-dihydroprostaglandin F2-alpha	ChEBI
15-Keto-13,14-dihydroprostaglandin F2alpha	ChEBI
9S,11S-Dihydroxy-15-oxo-5Z-prostenoic acid	ChEBI
DHK-PGF2alpha	ChEBI
PGFM	ChEBI
13,14-Dihydro-15-ketoprostaglandin F2a	Generator
13,14-Dihydro-15-ketoprostaglandin F2α	Generator
15-Keto-13,14-dihydro-PGF2a	Generator
15-Keto-13,14-dihydro-PGF2α	Generator
15-Keto-13,14-dihydroprostaglandin F2-a	Generator
15-Keto-13,14-dihydroprostaglandin F2-α	Generator
15-Keto-13,14-dihydroprostaglandin F2a	Generator
15-Keto-13,14-dihydroprostaglandin F2α	Generator
9S,11S-Dihydroxy-15-oxo-5Z-prostenoate	Generator
DHK-PGF2a	Generator
DHK-PGF2Α	Generator
13,14-Dihydro-15-keto-PGF2a	Generator
13,14-Dihydro-15-keto-PGF2α	Generator
13,14-dihydro-15-keto PGF2alpha	HMDB
13,14-dihydro-15-keto-PGF2alpha	HMDB
13,14-dihydro-15-Ketoprostaglandin F	HMDB, MeSH
13,14-dihydro-15-Oxoprostaglandin F	HMDB, MeSH
15-keto-dihydro-PGF2alpha	MeSH, HMDB
Pulmonary metabolite-PGF2alpha	MeSH, HMDB
15-K-DH-PGF(2alpha)	MeSH, HMDB
15-keto-13,14-dihydro-Prostaglandin F2alpha	MeSH, HMDB

Chemical Formula

C₂₀H₃₄O₅

Average Molecular Weight

354.481

Monoisotopic Molecular Weight

354.240624198

IUPAC Name

(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

Traditional Name

13,14-dihydro-15-keto-PGF2α

CAS Registry Number

27376-76-7

SMILES

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

InChI Identifier

InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1

InChI Key

VKTIONYPMSCHQI-XAGFEHLVSA-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
Hydroxy fatty acid
Cyclopentanol
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Ketone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

prostaglandins Falpha (CHEBI:63976 )
ketone (CHEBI:63976 )
Prostaglandins (LMFA03010027 )

Ontology

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	0.11 g/L	ALOGPS
logP	3.12	ALOGPS
logP	3.02	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.31	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	98.48 m³·mol⁻¹	ChemAxon
Polarizability	41 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.612	31661259
DarkChem	[M-H]-	187.343	31661259
DeepCCS	[M+H]+	201.238	30932474
DeepCCS	[M-H]-	198.88	30932474
DeepCCS	[M-2H]-	232.846	30932474
DeepCCS	[M+Na]+	208.076	30932474
AllCCS	[M+H]+	193.9	32859911
AllCCS	[M+H-H2O]+	191.3	32859911
AllCCS	[M+NH4]+	196.3	32859911
AllCCS	[M+Na]+	197.0	32859911
AllCCS	[M-H]-	192.4	32859911
AllCCS	[M+Na-2H]-	193.8	32859911
AllCCS	[M+HCOO]-	195.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
13,14-Dihydro-15-keto PGF2a	CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O	4430.1	Standard polar	33892256
13,14-Dihydro-15-keto PGF2a	CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O	2662.6	Standard non polar	33892256
13,14-Dihydro-15-keto PGF2a	CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O	2849.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
13,14-Dihydro-15-keto PGF2a,1TMS,isomer #1	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O	2801.6	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,1TMS,isomer #2	CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	2787.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,1TMS,isomer #3	CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2863.0	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,1TMS,isomer #4	CCCCCC(=CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2956.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,1TMS,isomer #5	CCCCC=C(CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2960.6	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TMS,isomer #1	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	2738.2	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TMS,isomer #2	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2765.2	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TMS,isomer #3	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2820.0	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TMS,isomer #4	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2834.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TMS,isomer #5	CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2750.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TMS,isomer #6	CCCCCC(=CC[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2799.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TMS,isomer #7	CCCCC=C(CC[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2823.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TMS,isomer #8	CCCCCC(=CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2884.0	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TMS,isomer #9	CCCCC=C(CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2896.3	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,3TMS,isomer #1	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2733.3	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,3TMS,isomer #2	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2779.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,3TMS,isomer #3	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2799.2	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,3TMS,isomer #4	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2796.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,3TMS,isomer #5	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2812.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,3TMS,isomer #6	CCCCCC(=CC[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2777.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,3TMS,isomer #7	CCCCC=C(CC[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2803.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,4TMS,isomer #1	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2793.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,4TMS,isomer #1	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2792.1	Standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,4TMS,isomer #1	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2855.3	Standard polar	33892256
13,14-Dihydro-15-keto PGF2a,4TMS,isomer #2	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2813.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,4TMS,isomer #2	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2815.0	Standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,4TMS,isomer #2	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2859.4	Standard polar	33892256
13,14-Dihydro-15-keto PGF2a,1TBDMS,isomer #1	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O	3018.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,1TBDMS,isomer #2	CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	3001.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,1TBDMS,isomer #3	CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3119.9	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,1TBDMS,isomer #4	CCCCCC(=CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3202.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,1TBDMS,isomer #5	CCCCC=C(CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3197.0	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TBDMS,isomer #1	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	3208.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TBDMS,isomer #2	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3265.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TBDMS,isomer #3	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3274.9	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TBDMS,isomer #4	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3282.9	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TBDMS,isomer #5	CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3238.2	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TBDMS,isomer #6	CCCCCC(=CC[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3267.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TBDMS,isomer #7	CCCCC=C(CC[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3272.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TBDMS,isomer #8	CCCCCC(=CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3401.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,2TBDMS,isomer #9	CCCCC=C(CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3397.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,3TBDMS,isomer #1	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3438.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,3TBDMS,isomer #2	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3463.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,3TBDMS,isomer #3	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3473.3	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,3TBDMS,isomer #4	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3518.2	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,3TBDMS,isomer #5	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3509.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,3TBDMS,isomer #6	CCCCCC(=CC[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3505.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,3TBDMS,isomer #7	CCCCC=C(CC[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3499.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,4TBDMS,isomer #1	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3670.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,4TBDMS,isomer #1	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3446.3	Standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,4TBDMS,isomer #1	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3179.8	Standard polar	33892256
13,14-Dihydro-15-keto PGF2a,4TBDMS,isomer #2	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3676.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,4TBDMS,isomer #2	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3463.0	Standard non polar	33892256
13,14-Dihydro-15-keto PGF2a,4TBDMS,isomer #2	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3184.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 13,14-Dihydro-15-keto PGF2a GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-5295000000-d95e54c01cb3298d616e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13,14-Dihydro-15-keto PGF2a GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-4602590000-b6fb2314154624593563	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13,14-Dihydro-15-keto PGF2a 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 - 13,14-Dihydro-15-keto PGF2a 10V, Positive-QTOF	splash10-00kr-0019000000-0052c5e0e660b3771d67	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto PGF2a 20V, Positive-QTOF	splash10-05w3-4296000000-cc7ee649acc113c51a64	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto PGF2a 40V, Positive-QTOF	splash10-010d-8190000000-0206683394d5b384af27	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto PGF2a 10V, Negative-QTOF	splash10-0udr-0009000000-93b074f982565ef968fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto PGF2a 20V, Negative-QTOF	splash10-0f79-1249000000-05e9f45f6836457a16c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto PGF2a 40V, Negative-QTOF	splash10-0a4i-9332000000-b09a8b002500e8632534	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto PGF2a 10V, Positive-QTOF	splash10-014i-0019000000-3a95b34ff22dc22feebf	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto PGF2a 20V, Positive-QTOF	splash10-014j-9345000000-1d8222def709ccd2049a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto PGF2a 40V, Positive-QTOF	splash10-0006-9100000000-987d738c18f3047f38b9	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto PGF2a 10V, Negative-QTOF	splash10-0udi-0009000000-31341887ac640cdeb33d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto PGF2a 20V, Negative-QTOF	splash10-0fki-1196000000-90351d169a5f152c18a1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto PGF2a 40V, Negative-QTOF	splash10-0a6r-9140000000-d704a714c796c185009f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.000235 +/- 0.000028 uM	Adult (>18 years old)	Both	Normal	20671299	details
Blood	Detected and Quantified	0.00016 (0.00018-0.0003) uM	Adult (>18 years old)	Female	Normal	6810612	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0026 +/- 0.001 uM	Adult (>18 years old)	Female	Pregnancy with RU486 administration	3252730	details

Associated Disorders and Diseases

Disease References

Pregnancy
Yang XL, Wu XR: The dynamic changes of several reproductive hormones during termination of early pregnancy by RU486 in combination with PG-05 in Chinese women. Adv Contracept. 1988 Dec;4(4):319-26. [PubMed:3252730 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283039

PDB ID

Not Available

ChEBI ID

63976

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00013452

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Clarke DL, Belvisi MG, Hardaker E, Newton R, Giembycz MA: E-ring 8-isoprostanes are agonists at EP2- and EP4-prostanoid receptors on human airway smooth muscle cells and regulate the release of colony-stimulating factors by activating cAMP-dependent protein kinase. Mol Pharmacol. 2005 Feb;67(2):383-93. Epub 2004 Nov 4. [PubMed:15528403 ]

Showing metabocard for 13,14-Dihydro-15-keto PGF2a (HMDB0004685)

MOL for HMDB0004685 (13,14-Dihydro-15-keto PGF2a)

3D MOL for HMDB0004685 (13,14-Dihydro-15-keto PGF2a)

3D SDF for HMDB0004685 (13,14-Dihydro-15-keto PGF2a)

3D-SDF for HMDB0004685 (13,14-Dihydro-15-keto PGF2a)

PDB for HMDB0004685 (13,14-Dihydro-15-keto PGF2a)

3D PDB for HMDB0004685 (13,14-Dihydro-15-keto PGF2a)

SMILES for HMDB0004685 (13,14-Dihydro-15-keto PGF2a)

INCHI for HMDB0004685 (13,14-Dihydro-15-keto PGF2a)

Structure for HMDB0004685 (13,14-Dihydro-15-keto PGF2a)

3D Structure for HMDB0004685 (13,14-Dihydro-15-keto PGF2a)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra