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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:48:10 UTC

Update Date

2021-09-26 22:50:40 UTC

HMDB ID

HMDB0243554

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isoprostane F2alpha-I

Description

7-[3,5-dihydroxy-2-(oct-2-en-1-yl)cyclopentyl]-5-hydroxyhept-6-enoic acid belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review very few articles have been published on 7-[3,5-dihydroxy-2-(oct-2-en-1-yl)cyclopentyl]-5-hydroxyhept-6-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isoprostane f2alpha-i is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isoprostane F2alpha-I is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0243554
     RDKit          3D
Isoprostane F2alpha-I
 59 59  0  0  0  0  0  0  0  0999 V2000
   -7.9824   -0.4623   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684   -0.8873    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7375   -1.4416   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -1.8944   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -0.8412    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709    0.2858   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985    0.7224   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980    0.1504   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    1.2225    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    2.4105   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    3.3820   -0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    3.0159   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249    2.1326    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910    2.1221    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    0.7738    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -0.2485    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -1.4392    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -2.0559    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.5130   -1.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -2.1658   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -0.7828    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578   -0.7641    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801    0.6534    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    1.4312   -0.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739    1.1534    1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3374   -1.2759   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7424    0.3927   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7094   -0.1117    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9321   -1.6556    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894   -0.0187    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517   -2.3137   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6463   -0.6863   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -2.7439    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -2.2732   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -1.3572    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -0.5163    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    0.8613   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    1.6064   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -0.1545   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -0.6609    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    1.5506    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    2.0107   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    3.7239    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    2.8368   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    4.0641    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    2.3797    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    2.2669    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    0.6149   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -0.0048    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -2.1100    2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -3.1238   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -1.5621   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -2.7725    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -2.6416   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -0.4211    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609   -0.0866   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315   -1.3111    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5785   -1.2215   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    1.7553    2.0130 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  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 15  9  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
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 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


  Mrv1533004251505142D          

 25 25  0  0  0  0            999 V2000
   -3.9999    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974    1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    1.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    2.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -1.1270    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243554

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCC1C(O)CC(O)C1C=CC(O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)

> <INCHI_KEY>
RZCPXIZGLPAGEV-UHFFFAOYSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.487

> <EXACT_MASS>
354.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.41156966702068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[3,5-dihydroxy-2-(oct-2-en-1-yl)cyclopentyl]-5-hydroxyhept-6-enoic acid

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
2.6110544173333317

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513964334207248

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.168695504274891

> <JCHEM_PKA_STRONGEST_BASIC>
-1.597447200744532

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
100.47069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[3,5-dihydroxy-2-(oct-2-en-1-yl)cyclopentyl]-5-hydroxyhept-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243554
     RDKit          3D
Isoprostane F2alpha-I
 59 59  0  0  0  0  0  0  0  0999 V2000
   -7.9824   -0.4623   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684   -0.8873    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7375   -1.4416   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -1.8944   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -0.8412    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709    0.2858   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985    0.7224   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980    0.1504   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    1.2225    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    2.4105   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    3.3820   -0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    3.0159   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249    2.1326    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910    2.1221    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    0.7738    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -0.2485    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -1.4392    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -2.0559    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.5130   -1.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -2.1658   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -0.7828    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578   -0.7641    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801    0.6534    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    1.4312   -0.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739    1.1534    1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3374   -1.2759   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7424    0.3927   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7094   -0.1117    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9321   -1.6556    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894   -0.0187    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517   -2.3137   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6463   -0.6863   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -2.7439    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -2.2732   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -1.3572    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -0.5163    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    0.8613   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    1.6064   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -0.1545   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -0.6609    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    1.5506    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    2.0107   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    3.7239    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    2.8368   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    4.0641    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    2.3797    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    2.2669    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    0.6149   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -0.0048    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -2.1100    2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -3.1238   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -1.5621   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -2.7725    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -2.6416   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -0.4211    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609   -0.0866   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315   -1.3111    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5785   -1.2215   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    1.7553    2.0130 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  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 15  9  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
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 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                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -7.466   1.571   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.002   2.047   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.857   1.017   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.393   1.493   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.248   0.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.784   0.938   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.361  -0.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.825   0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.146   1.890   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.115   3.034   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.416   2.873   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.885   4.368   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.391   4.048   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.536   5.078   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.552   2.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.886   1.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.886   0.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.220  -0.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.220  -2.104   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.553   0.206   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.887  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.221   0.206   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.555  -0.564   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.888   0.206   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.555  -2.104   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0243554
HETATM    1  C1  UNL     1      -7.982  -0.462  -0.333  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.668  -0.887   0.308  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.737  -1.442  -0.724  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.426  -1.894  -0.245  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.573  -0.841   0.420  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.271   0.286  -0.479  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.099   0.722  -0.883  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.798   0.150  -0.502  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.022   1.222   0.193  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.255   2.411  -0.714  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.728   3.382  -0.559  1.00  0.00           O  
HETATM   12  C11 UNL     1       1.565   3.016  -0.258  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.025   2.133   0.910  1.00  0.00           C  
HETATM   14  O2  UNL     1       3.391   2.122   1.028  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.467   0.774   0.419  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.578  -0.249   1.445  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.047  -1.439   1.233  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.557  -2.056   0.004  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.128  -1.513  -1.175  1.00  0.00           O  
HETATM   20  C17 UNL     1       4.089  -2.166  -0.004  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.642  -0.783   0.117  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.158  -0.764   0.114  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.580   0.653   0.235  1.00  0.00           C  
HETATM   24  O4  UNL     1       6.498   1.431  -0.746  1.00  0.00           O  
HETATM   25  O5  UNL     1       7.074   1.153   1.428  1.00  0.00           O  
HETATM   26  H1  UNL     1      -8.337  -1.276  -0.991  1.00  0.00           H  
HETATM   27  H2  UNL     1      -7.742   0.393  -1.031  1.00  0.00           H  
HETATM   28  H3  UNL     1      -8.709  -0.112   0.397  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.932  -1.656   1.067  1.00  0.00           H  
HETATM   30  H5  UNL     1      -6.289  -0.019   0.851  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.252  -2.314  -1.194  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.646  -0.686  -1.532  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.495  -2.744   0.465  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.842  -2.273  -1.111  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.637  -1.357   0.685  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.000  -0.516   1.396  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.141   0.861  -0.884  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.048   1.606  -1.579  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.239  -0.155  -1.416  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.914  -0.661   0.218  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.466   1.551   1.109  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.306   2.011  -1.749  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.631   3.724   0.372  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.327   2.837  -1.069  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.490   4.064   0.022  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.486   2.380   1.828  1.00  0.00           H  
HETATM   47  H22 UNL     1       3.733   2.267   1.939  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.930   0.615  -0.538  1.00  0.00           H  
HETATM   49  H24 UNL     1       1.245  -0.005   2.479  1.00  0.00           H  
HETATM   50  H25 UNL     1       2.074  -2.110   2.123  1.00  0.00           H  
HETATM   51  H26 UNL     1       2.143  -3.124  -0.001  1.00  0.00           H  
HETATM   52  H27 UNL     1       2.771  -1.562  -1.908  1.00  0.00           H  
HETATM   53  H28 UNL     1       4.400  -2.772   0.856  1.00  0.00           H  
HETATM   54  H29 UNL     1       4.363  -2.642  -0.974  1.00  0.00           H  
HETATM   55  H30 UNL     1       4.358  -0.421   1.151  1.00  0.00           H  
HETATM   56  H31 UNL     1       4.261  -0.087  -0.633  1.00  0.00           H  
HETATM   57  H32 UNL     1       6.531  -1.311   1.008  1.00  0.00           H  
HETATM   58  H33 UNL     1       6.579  -1.222  -0.801  1.00  0.00           H  
HETATM   59  H34 UNL     1       6.532   1.755   2.013  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   37
CONECT    7    8   38
CONECT    8    9   39   40
CONECT    9   10   15   41
CONECT   10   11   12   42
CONECT   11   43
CONECT   12   13   44   45
CONECT   13   14   15   46
CONECT   14   47
CONECT   15   16   48
CONECT   16   17   17   49
CONECT   17   18   50
CONECT   18   19   20   51
CONECT   19   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

HMDB0243554
     RDKit          3D
Isoprostane F2alpha-I
 59 59  0  0  0  0  0  0  0  0999 V2000
   -7.9824   -0.4623   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684   -0.8873    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7375   -1.4416   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -1.8944   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -0.8412    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709    0.2858   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985    0.7224   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980    0.1504   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    1.2225    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    2.4105   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    3.3820   -0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    3.0159   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249    2.1326    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910    2.1221    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    0.7738    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -0.2485    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -1.4392    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -2.0559    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.5130   -1.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -2.1658   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -0.7828    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578   -0.7641    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801    0.6534    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    1.4312   -0.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739    1.1534    1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3374   -1.2759   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7424    0.3927   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7094   -0.1117    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9321   -1.6556    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894   -0.0187    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517   -2.3137   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6463   -0.6863   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -2.7439    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -2.2732   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -1.3572    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -0.5163    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    0.8613   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    1.6064   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -0.1545   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -0.6609    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    1.5506    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    2.0107   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    3.7239    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    2.8368   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    4.0641    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    2.3797    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    2.2669    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    0.6149   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -0.0048    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -2.1100    2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -3.1238   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -1.5621   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -2.7725    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -2.6416   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -0.4211    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609   -0.0866   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315   -1.3111    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5785   -1.2215   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    1.7553    2.0130 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  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 15  9  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
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 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
7-[3,5-Dihydroxy-2-(oct-2-en-1-yl)cyclopentyl]-5-hydroxyhept-6-enoate	Generator

Chemical Formula

C₂₀H₃₄O₅

Average Molecular Weight

354.487

Monoisotopic Molecular Weight

354.240624195

IUPAC Name

7-[3,5-dihydroxy-2-(oct-2-en-1-yl)cyclopentyl]-5-hydroxyhept-6-enoic acid

Traditional Name

7-[3,5-dihydroxy-2-(oct-2-en-1-yl)cyclopentyl]-5-hydroxyhept-6-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC1C(O)CC(O)C1C=CC(O)CCCC(O)=O

InChI Identifier

InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)

InChI Key

RZCPXIZGLPAGEV-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Long-chain fatty acid
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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.98	ALOGPS
logP	2.61	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.17	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	41.41 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
DeepCCS	[M+H]+	190.531	30932474
DeepCCS	[M-H]-	188.173	30932474
DeepCCS	[M-2H]-	221.059	30932474
DeepCCS	[M+Na]+	196.624	30932474
AllCCS	[M+H]+	194.4	32859911
AllCCS	[M+H-H2O]+	191.7	32859911
AllCCS	[M+NH4]+	196.8	32859911
AllCCS	[M+Na]+	197.5	32859911
AllCCS	[M-H]-	191.8	32859911
AllCCS	[M+Na-2H]-	193.1	32859911
AllCCS	[M+HCOO]-	194.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoprostane F2alpha-I	CCCCCC=CCC1C(O)CC(O)C1C=CC(O)CCCC(O)=O	4317.3	Standard polar	33892256
Isoprostane F2alpha-I	CCCCCC=CCC1C(O)CC(O)C1C=CC(O)CCCC(O)=O	1818.5	Standard non polar	33892256
Isoprostane F2alpha-I	CCCCCC=CCC1C(O)CC(O)C1C=CC(O)CCCC(O)=O	2859.0	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 - Isoprostane F2alpha-I GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3559000000-63d17ab62a1f5dc7c3cf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoprostane F2alpha-I GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	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 - Isoprostane F2alpha-I 10V, Positive-QTOF	splash10-014i-0019000000-e3b4cdeda07c86c7ec48	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoprostane F2alpha-I 20V, Positive-QTOF	splash10-014i-8279000000-6a650bdf0441f7751c7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoprostane F2alpha-I 40V, Positive-QTOF	splash10-067l-9100000000-7bc903217a4114fba740	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoprostane F2alpha-I 10V, Negative-QTOF	splash10-0udi-0009000000-58ac6b09dc363c3f4064	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoprostane F2alpha-I 20V, Negative-QTOF	splash10-0udl-1359000000-b1dd1b902f962a4ad9d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoprostane F2alpha-I 40V, Negative-QTOF	splash10-08fu-7895000000-21b9975e72c11be7342e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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 but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26458209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53394198

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Isoprostane F2alpha-I (HMDB0243554)

MOL for HMDB0243554 (Isoprostane F2alpha-I)

3D MOL for HMDB0243554 (Isoprostane F2alpha-I)

3D SDF for HMDB0243554 (Isoprostane F2alpha-I)

3D-SDF for HMDB0243554 (Isoprostane F2alpha-I)

PDB for HMDB0243554 (Isoprostane F2alpha-I)

3D PDB for HMDB0243554 (Isoprostane F2alpha-I)

SMILES for HMDB0243554 (Isoprostane F2alpha-I)

INCHI for HMDB0243554 (Isoprostane F2alpha-I)

Structure for HMDB0243554 (Isoprostane F2alpha-I)

3D Structure for HMDB0243554 (Isoprostane F2alpha-I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra