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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 15:31:48 UTC

Update Date

2021-09-23 15:31:48 UTC

HMDB ID

HMDB0302209

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Prostaglandin F-2-alpha

Description

Prostaglandin f-2-alpha is a member of the class of compounds known as prostaglandins and related compounds. Prostaglandins and related compounds 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. Prostaglandin f-2-alpha is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Prostaglandin f-2-alpha can be found in soft-necked garlic and tarragon, which makes prostaglandin f-2-alpha a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302209
     RDKit          3D
Prostaglandin F-2-alpha
 59 59  0  0  0  0  0  0  0  0999 V2000
    5.0007    3.2314    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    2.5987   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    1.5860   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    0.8610   -1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    0.0706   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -1.0042   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -0.5063    0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003   -1.9206   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -1.7210    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804   -2.5316    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -3.7352   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -4.9013    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -3.9163   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -2.8863    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -3.3760    2.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -1.7261    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798   -1.1240   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -0.2958   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -0.0001   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    0.8725   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847    2.0593    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    3.0810   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    4.1542    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135    3.8761    2.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539    5.4543    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539    2.4181    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    4.0445    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    3.5231    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    3.3832   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    2.1598    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    0.9727    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9332    2.2035   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753    1.5992   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    0.1880   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    0.6828   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -0.3536   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -1.6629   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -1.0038    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -2.7689   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -0.8311    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -2.8117    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -3.7373   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -4.6996    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -4.9170    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -3.8052   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -2.6681    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185   -4.2745    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -1.0098    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -0.5703   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -1.9553   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    0.1597   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -0.3685    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    1.1609   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394    0.3333   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    2.5198    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    1.6664    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448    3.4900   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544    2.5786   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602    6.1539    1.0728 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
 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
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 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 02241223342D          

 25 25  0  0  0  0            999 V2000
    2.6861   -0.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    2.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -2.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   -3.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   -2.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -2.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018    2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    2.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    3.4079    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
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302209

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)\C=C\C1C(O)CC(O)C1C\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/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+

> <INCHI_KEY>
PXGPLTODNUVGFL-RTYMFESYSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.0858705602546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-7-{3,5-dihydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl}hept-5-enoic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.6110544173333317

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513964334215405

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355294048784039

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263153076120291

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
100.47070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prostaglandin F2α

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302209
     RDKit          3D
Prostaglandin F-2-alpha
 59 59  0  0  0  0  0  0  0  0999 V2000
    5.0007    3.2314    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    2.5987   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    1.5860   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    0.8610   -1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    0.0706   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -1.0042   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -0.5063    0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003   -1.9206   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -1.7210    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804   -2.5316    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -3.7352   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -4.9013    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -3.9163   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -2.8863    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -3.3760    2.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -1.7261    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798   -1.1240   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -0.2958   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -0.0001   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    0.8725   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847    2.0593    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    3.0810   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    4.1542    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135    3.8761    2.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539    5.4543    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539    2.4181    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    4.0445    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    3.5231    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    3.3832   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    2.1598    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    0.9727    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9332    2.2035   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753    1.5992   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    0.1880   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    0.6828   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -0.3536   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -1.6629   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -1.0038    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -2.7689   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -0.8311    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -2.8117    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -3.7373   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -4.6996    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -4.9170    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -3.8052   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -2.6681    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185   -4.2745    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -1.0098    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -0.5703   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -1.9553   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    0.1597   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -0.3685    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    1.1609   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394    0.3333   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    2.5198    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    1.6664    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448    3.4900   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544    2.5786   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602    6.1539    1.0728 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
 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
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.014  -0.972   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.266   0.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.865   1.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.517   2.619   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.517   4.266   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.571   4.116   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.571   2.619   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.918   1.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.116   2.619   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.463   1.870   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.463  -4.116   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.116  -6.361   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.116  -4.865   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.769  -4.116   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.571  -4.865   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.225  -4.116   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.225  -2.619   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.571  -1.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.571  -0.374   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.769   0.374   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.320   1.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.123   2.619   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.123   4.116   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.224   4.865   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.224   6.361   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4                                                            
CONECT    6    7   24                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11   13                                                            
CONECT   12   13                                                            
CONECT   13   11   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    2   19   21                                                  
CONECT   21    4   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24    6   23   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0302209
HETATM    1  C1  UNL     1       5.001   3.231   1.070  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.177   2.599  -0.055  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.072   1.586  -0.720  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.440   0.861  -1.848  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.222   0.071  -1.559  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.479  -1.004  -0.563  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.910  -0.506   0.640  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.300  -1.921  -0.396  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.354  -1.721   0.522  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.180  -2.532   0.774  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.043  -3.735  -0.036  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.448  -4.901   0.592  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.538  -3.916  -0.188  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.095  -2.886   0.767  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.928  -3.376   2.058  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.131  -1.726   0.587  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.180  -1.124  -0.765  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.337  -0.296  -1.093  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.350  -0.000  -0.289  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.489   0.873  -0.760  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.485   2.059   0.189  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.548   3.081  -0.143  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.438   4.154   0.857  1.00  0.00           C  
HETATM   24  O4  UNL     1      -5.513   3.876   2.071  1.00  0.00           O  
HETATM   25  O5  UNL     1      -5.254   5.454   0.458  1.00  0.00           O  
HETATM   26  H1  UNL     1       5.154   2.418   1.808  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.444   4.044   1.562  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.011   3.523   0.713  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.820   3.383  -0.746  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.286   2.160   0.437  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.552   0.973   0.056  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.933   2.204  -1.139  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.275   1.599  -2.688  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.244   0.188  -2.278  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.360   0.683  -1.208  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.865  -0.354  -2.545  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.310  -1.663  -0.959  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.509  -1.004   1.370  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.196  -2.769  -1.026  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.502  -0.831   1.148  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.167  -2.812   1.851  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.380  -3.737  -1.052  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.230  -4.700   1.154  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.878  -4.917   0.193  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.904  -3.805  -1.215  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.137  -2.668   0.621  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.519  -4.275   2.073  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.222  -1.010   1.408  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.213  -0.570  -0.960  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.147  -1.955  -1.504  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.432   0.160  -2.102  1.00  0.00           H  
HETATM   52  H27 UNL     1      -3.372  -0.369   0.724  1.00  0.00           H  
HETATM   53  H28 UNL     1      -4.315   1.161  -1.801  1.00  0.00           H  
HETATM   54  H29 UNL     1      -5.439   0.333  -0.598  1.00  0.00           H  
HETATM   55  H30 UNL     1      -3.484   2.520   0.091  1.00  0.00           H  
HETATM   56  H31 UNL     1      -4.675   1.666   1.209  1.00  0.00           H  
HETATM   57  H32 UNL     1      -5.345   3.490  -1.140  1.00  0.00           H  
HETATM   58  H33 UNL     1      -6.554   2.579  -0.094  1.00  0.00           H  
HETATM   59  H34 UNL     1      -4.860   6.154   1.073  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   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

HMDB0302209
     RDKit          3D
Prostaglandin F-2-alpha
 59 59  0  0  0  0  0  0  0  0999 V2000
    5.0007    3.2314    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    2.5987   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    1.5860   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    0.8610   -1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    0.0706   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -1.0042   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -0.5063    0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003   -1.9206   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -1.7210    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804   -2.5316    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -3.7352   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -4.9013    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -3.9163   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -2.8863    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -3.3760    2.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -1.7261    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798   -1.1240   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -0.2958   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -0.0001   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    0.8725   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847    2.0593    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    3.0810   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    4.1542    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135    3.8761    2.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539    5.4543    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539    2.4181    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    4.0445    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    3.5231    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    3.3832   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    2.1598    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    0.9727    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9332    2.2035   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753    1.5992   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    0.1880   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    0.6828   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -0.3536   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -1.6629   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -1.0038    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -2.7689   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -0.8311    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -2.8117    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -3.7373   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -4.6996    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -4.9170    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -3.8052   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -2.6681    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185   -4.2745    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -1.0098    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -0.5703   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -1.9553   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    0.1597   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -0.3685    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    1.1609   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394    0.3333   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    2.5198    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    1.6664    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448    3.4900   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544    2.5786   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602    6.1539    1.0728 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
 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
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 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
(5E)-7-{3,5-dihydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl}hept-5-enoate	Generator
Prostaglandin F-2-a	Generator
Prostaglandin F-2-α	Generator

Chemical Formula

C₂₀H₃₄O₅

Average Molecular Weight

354.481

Monoisotopic Molecular Weight

354.240624198

IUPAC Name

(5E)-7-{3,5-dihydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl}hept-5-enoic acid

Traditional Name

prostaglandin F2α

CAS Registry Number

Not Available

SMILES

CCCCCC(O)\C=C\C1C(O)CC(O)C1C\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/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+

InChI Key

PXGPLTODNUVGFL-RTYMFESYSA-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
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Tarragon (FooDB: FOOD00019)
Soft-necked garlic (FooDB: FOOD00850)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.11	ALOGPS
logP	2.61	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	100.47 m³·mol⁻¹	ChemAxon
Polarizability	42.09 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
AllCCS	[M+H]+	194.252	32859911
AllCCS	[M+H-H2O]+	191.613	32859911
AllCCS	[M+Na]+	197.384	32859911
AllCCS	[M+NH4]+	196.686	32859911
AllCCS	[M-H]-	191.78	32859911
AllCCS	[M+Na-2H]-	193.135	32859911
AllCCS	[M+HCOO]-	194.782	32859911
DeepCCS	[M+H]+	195.949	30932474
DeepCCS	[M-H]-	193.591	30932474
DeepCCS	[M-2H]-	226.478	30932474
DeepCCS	[M+Na]+	202.043	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin F-2-alpha 10V, Positive-QTOF	splash10-014r-0019000000-2c9767841fa4893c60b5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin F-2-alpha 20V, Positive-QTOF	splash10-01bi-2297000000-8aa402b01c233708c42e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin F-2-alpha 40V, Positive-QTOF	splash10-0103-9170000000-b6c0e28782ad3916af75	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin F-2-alpha 10V, Negative-QTOF	splash10-0udi-0019000000-43645725f77edc02f608	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin F-2-alpha 20V, Negative-QTOF	splash10-0f7c-1049000000-d2fc6ca599de8bc5b9a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin F-2-alpha 40V, Negative-QTOF	splash10-0a4i-9611000000-80d02fb42a0a241d8e2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin F-2-alpha 10V, Positive-QTOF	splash10-014r-0009000000-a2b98995c09c0a219b46	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin F-2-alpha 20V, Positive-QTOF	splash10-014i-9255000000-c6aef7e365cba872a558	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin F-2-alpha 40V, Positive-QTOF	splash10-05mo-9300000000-552900f74505f7605b0b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin F-2-alpha 10V, Negative-QTOF	splash10-0udi-0009000000-4f29fd22c6b0dfe3ac77	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin F-2-alpha 20V, Negative-QTOF	splash10-0udr-0098000000-06ede09931efe0fba78e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin F-2-alpha 40V, Negative-QTOF	splash10-00el-9182000000-f1a4c9aba7f705d2868d	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003675

KNApSAcK ID

Not Available

Chemspider ID

4510139

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5353586

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

Not Available

Showing metabocard for Prostaglandin F-2-alpha (HMDB0302209)

MOL for HMDB0302209 (Prostaglandin F-2-alpha)

3D MOL for HMDB0302209 (Prostaglandin F-2-alpha)

3D SDF for HMDB0302209 (Prostaglandin F-2-alpha)

3D-SDF for HMDB0302209 (Prostaglandin F-2-alpha)

PDB for HMDB0302209 (Prostaglandin F-2-alpha)

3D PDB for HMDB0302209 (Prostaglandin F-2-alpha)

SMILES for HMDB0302209 (Prostaglandin F-2-alpha)

INCHI for HMDB0302209 (Prostaglandin F-2-alpha)

Structure for HMDB0302209 (Prostaglandin F-2-alpha)

3D Structure for HMDB0302209 (Prostaglandin F-2-alpha)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra