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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:04:27 UTC

Update Date

2022-03-07 02:51:27 UTC

HMDB ID

HMDB0012638

Secondary Accession Numbers

HMDB12638

Metabolite Identification

Common Name

20-Hydroxy-E4-neuroprostane

Description

20-Hydroxy-E4-neuroprostane, also known as 20-E4-NeuroP or 20H-E4np, 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. 20-Hydroxy-E4-neuroprostane is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Within the cell, 20-Hydroxy-E4-neuroprostane is primarily located in the membrane (predicted from logP). It can also be found in the extracellular space.

Structure

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

                                    
  Mrv1652306291818152D          

 27 27  0  0  1  0            999 V2000
    8.7850   -8.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3002   -9.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7850  -10.1167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5693   -9.0371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5693   -9.8617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9936   -9.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2878  -10.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290   -7.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5289  -10.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111  -10.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4285   -9.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1458  -10.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2003   -9.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4826   -7.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4828   -8.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7655   -9.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0479   -8.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3305   -9.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7861   -8.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4984   -9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0721   -9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5348   -8.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2437   -9.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208   -9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2836   -8.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   -9.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7113  -11.1041    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
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  2  0  0  0  0
  5  7  1  1  0  0  0
  1  8  2  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 21 19  1  0  0  0  0
 20 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 17  1  0  0  0  0
 24 22  1  0  0  0  0
 23 22  1  0  0  0  0
 21 23  2  0  0  0  0
 26 25  1  0  0  0  0
 24 26  2  0  0  0  0
 10 27  1  6  0  0  0
  4 25  1  1  0  0  0
M  END

HMDB0012638
     RDKit          3D
20-Hydroxy-E4-neuroprostane
 59 59  0  0  0  0  0  0  0  0999 V2000
   -4.8582    1.5488   -1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837    1.7499   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842    0.4890   -0.1743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1320    0.7602    0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4786   -0.6323    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -0.5015    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -1.5538    0.8800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1265   -1.6868   -0.1120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5272   -0.3563   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    0.2913    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    0.6097    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    0.3372   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    1.5751   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    1.8290   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    0.8826    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    1.6226    1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    1.8826    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4655    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    0.5098    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866    0.1318   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    0.5851   -1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286   -0.7216    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -2.4198   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -2.2603   -2.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -3.3910   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -2.9565    0.8430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1274   -3.8114    1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    0.4661   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362    2.0100   -2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    2.0129   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4670    2.4992   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992    2.2002    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1183    0.2382   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871    0.5328    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -1.6216    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    0.5496    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   -1.3851    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -2.3516    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273   -0.4050   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.2565   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.5314    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    1.1044    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -0.1858   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -0.3893    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    2.3472   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    2.7911   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162   -0.0218    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    0.6164   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453    1.9425    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346    2.4308    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6257    2.4058    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.1732   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260   -0.3593    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6236    1.0756    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3571   -1.4001   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -4.3889   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792   -3.4616   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979   -3.0163    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -4.1762    2.4227 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  6
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  1
  8 38  1  1
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  1
 27 59  1  0
M  END

                                    
  Mrv1652306291818152D          

 27 27  0  0  1  0            999 V2000
    8.7850   -8.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3002   -9.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7850  -10.1167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5693   -9.0371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5693   -9.8617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9936   -9.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2878  -10.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290   -7.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5289  -10.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111  -10.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4285   -9.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1458  -10.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2003   -9.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4826   -7.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4828   -8.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7655   -9.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0479   -8.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3305   -9.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7861   -8.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4984   -9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0721   -9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5348   -8.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2437   -9.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208   -9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2836   -8.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   -9.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7113  -11.1041    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
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  2  0  0  0  0
  5  7  1  1  0  0  0
  1  8  2  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 21 19  1  0  0  0  0
 20 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 17  1  0  0  0  0
 24 22  1  0  0  0  0
 23 22  1  0  0  0  0
 21 23  2  0  0  0  0
 26 25  1  0  0  0  0
 24 26  2  0  0  0  0
 10 27  1  6  0  0  0
  4 25  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0012638

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-19,21,23,25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19+,21+/m0/s1

> <INCHI_KEY>
BIHPRUQXOKWQGU-LRXWNGDYSA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.493

> <EXACT_MASS>
376.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.558168995823884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7Z,10Z)-12-[(1S,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxypent-1-en-1-yl]-5-oxocyclopentyl]dodeca-4,7,10-trienoic acid

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.3905641536666664

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678907494108302

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885498516698011

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7418905257287811

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
110.8703

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z,10Z)-12-[(1S,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxypent-1-en-1-yl]-5-oxocyclopentyl]dodeca-4,7,10-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012638
     RDKit          3D
20-Hydroxy-E4-neuroprostane
 59 59  0  0  0  0  0  0  0  0999 V2000
   -4.8582    1.5488   -1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837    1.7499   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842    0.4890   -0.1743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1320    0.7602    0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4786   -0.6323    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -0.5015    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -1.5538    0.8800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1265   -1.6868   -0.1120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5272   -0.3563   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    0.2913    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    0.6097    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    0.3372   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    1.5751   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    1.8290   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    0.8826    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    1.6226    1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    1.8826    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4655    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    0.5098    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866    0.1318   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    0.5851   -1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286   -0.7216    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -2.4198   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -2.2603   -2.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -3.3910   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -2.9565    0.8430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1274   -3.8114    1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    0.4661   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362    2.0100   -2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    2.0129   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4670    2.4992   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992    2.2002    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1183    0.2382   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871    0.5328    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -1.6216    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    0.5496    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   -1.3851    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -2.3516    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273   -0.4050   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.2565   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.5314    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    1.1044    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -0.1858   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -0.3893    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    2.3472   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    2.7911   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162   -0.0218    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    0.6164   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453    1.9425    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346    2.4308    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6257    2.4058    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.1732   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260   -0.3593    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6236    1.0756    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3571   -1.4001   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -4.3889   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792   -3.4616   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979   -3.0163    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -4.1762    2.4227 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  6
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  1
  8 38  1  1
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  1
 27 59  1  0
M  END

HEADER    PROTEIN                                 29-JUN-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-18         0                                  
HETATM    1  C   UNK     0      16.399 -16.393   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.494 -17.639   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.399 -18.884   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.863 -16.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.863 -18.409   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.521 -18.408   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.204 -19.179   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.921 -14.923   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      15.921 -20.355   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      21.861 -19.181   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.200 -18.408   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.539 -19.181   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      35.841 -16.878   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      34.501 -14.559   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      34.501 -16.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.162 -16.878   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.823 -16.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.484 -16.879   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.601 -16.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.930 -16.881   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.268 -16.873   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.398 -16.102   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.722 -16.875   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.065 -16.871   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.196 -16.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.519 -16.873   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.861 -20.728   0.000  0.00  0.00           O+0
CONECT    1    2    4    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    5    9                                                  
CONECT    4    1    5   25                                                  
CONECT    5    3    4    7                                                  
CONECT    6    7   10                                                       
CONECT    7    6    5                                                       
CONECT    8    1                                                            
CONECT    9    3                                                            
CONECT   10    6   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   15                                                            
CONECT   14   15                                                            
CONECT   15   13   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   20   17                                                       
CONECT   19   21   20                                                       
CONECT   20   19   18                                                       
CONECT   21   19   23                                                       
CONECT   22   24   23                                                       
CONECT   23   22   21                                                       
CONECT   24   22   26                                                       
CONECT   25   26    4                                                       
CONECT   26   25   24                                                       
CONECT   27   10                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0012638
HETATM    1  C1  UNL     1      -4.858   1.549  -1.790  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.684   1.750  -0.544  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.384   0.489  -0.174  1.00  0.00           C  
HETATM    4  O1  UNL     1      -7.132   0.760   0.996  1.00  0.00           O  
HETATM    5  C4  UNL     1      -5.479  -0.632   0.174  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.215  -0.502   0.525  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.268  -1.554   0.880  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.126  -1.687  -0.112  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.527  -0.356  -0.512  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.013   0.291   0.677  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.241   0.610   0.835  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.269   0.337  -0.190  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.913   1.575  -0.658  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.175   1.829  -0.563  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.132   0.883   0.040  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.750   1.623   1.201  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.017   1.883   1.333  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.993   1.465   0.328  1.00  0.00           C  
HETATM   19  C18 UNL     1       8.041   0.510   0.922  1.00  0.00           C  
HETATM   20  C19 UNL     1       8.987   0.132  -0.137  1.00  0.00           C  
HETATM   21  O2  UNL     1       8.847   0.585  -1.291  1.00  0.00           O  
HETATM   22  O3  UNL     1      10.029  -0.722   0.137  1.00  0.00           O  
HETATM   23  C20 UNL     1      -2.771  -2.420  -1.207  1.00  0.00           C  
HETATM   24  O4  UNL     1      -2.566  -2.260  -2.388  1.00  0.00           O  
HETATM   25  C21 UNL     1      -3.720  -3.391  -0.606  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.842  -2.957   0.843  1.00  0.00           C  
HETATM   27  O5  UNL     1      -3.127  -3.811   1.696  1.00  0.00           O  
HETATM   28  H1  UNL     1      -4.752   0.466  -2.053  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.336   2.010  -2.697  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.857   2.013  -1.667  1.00  0.00           H  
HETATM   31  H4  UNL     1      -6.467   2.499  -0.799  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.099   2.200   0.283  1.00  0.00           H  
HETATM   33  H6  UNL     1      -7.118   0.238  -0.957  1.00  0.00           H  
HETATM   34  H7  UNL     1      -6.587   0.533   1.791  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.900  -1.622   0.128  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.874   0.550   0.544  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.851  -1.385   1.885  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.370  -2.352   0.374  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.927  -0.405  -1.406  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.443   0.257  -0.843  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.689   0.531   1.488  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.605   1.104   1.753  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.899  -0.186  -1.098  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.964  -0.389   0.269  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.271   2.347  -1.126  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.570   2.791  -0.945  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.716  -0.022   0.488  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.873   0.616  -0.743  1.00  0.00           H  
HETATM   49  H22 UNL     1       4.045   1.943   1.958  1.00  0.00           H  
HETATM   50  H23 UNL     1       6.335   2.431   2.230  1.00  0.00           H  
HETATM   51  H24 UNL     1       7.626   2.406   0.129  1.00  0.00           H  
HETATM   52  H25 UNL     1       6.650   1.173  -0.645  1.00  0.00           H  
HETATM   53  H26 UNL     1       7.526  -0.359   1.368  1.00  0.00           H  
HETATM   54  H27 UNL     1       8.624   1.076   1.703  1.00  0.00           H  
HETATM   55  H28 UNL     1      10.357  -1.400  -0.550  1.00  0.00           H  
HETATM   56  H29 UNL     1      -3.198  -4.389  -0.595  1.00  0.00           H  
HETATM   57  H30 UNL     1      -4.679  -3.462  -1.122  1.00  0.00           H  
HETATM   58  H31 UNL     1      -4.898  -3.016   1.133  1.00  0.00           H  
HETATM   59  H32 UNL     1      -3.694  -4.176   2.423  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4    5   33
CONECT    4   34
CONECT    5    6    6   35
CONECT    6    7   36
CONECT    7    8   26   37
CONECT    8    9   23   38
CONECT    9   10   39   40
CONECT   10   11   11   41
CONECT   11   12   42
CONECT   12   13   43   44
CONECT   13   14   14   45
CONECT   14   15   46
CONECT   15   16   47   48
CONECT   16   17   17   49
CONECT   17   18   50
CONECT   18   19   51   52
CONECT   19   20   53   54
CONECT   20   21   21   22
CONECT   22   55
CONECT   23   24   24   25
CONECT   25   26   56   57
CONECT   26   27   58
CONECT   27   59
END

HMDB0012638
     RDKit          3D
20-Hydroxy-E4-neuroprostane
 59 59  0  0  0  0  0  0  0  0999 V2000
   -4.8582    1.5488   -1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837    1.7499   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842    0.4890   -0.1743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1320    0.7602    0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4786   -0.6323    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -0.5015    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -1.5538    0.8800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1265   -1.6868   -0.1120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5272   -0.3563   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    0.2913    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    0.6097    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    0.3372   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    1.5751   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    1.8290   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    0.8826    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    1.6226    1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    1.8826    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4655    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    0.5098    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866    0.1318   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    0.5851   -1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286   -0.7216    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -2.4198   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -2.2603   -2.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -3.3910   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -2.9565    0.8430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1274   -3.8114    1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    0.4661   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362    2.0100   -2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    2.0129   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4670    2.4992   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992    2.2002    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1183    0.2382   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871    0.5328    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -1.6216    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    0.5496    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   -1.3851    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -2.3516    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273   -0.4050   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.2565   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.5314    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    1.1044    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -0.1858   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -0.3893    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    2.3472   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    2.7911   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162   -0.0218    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    0.6164   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453    1.9425    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346    2.4308    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6257    2.4058    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.1732   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260   -0.3593    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6236    1.0756    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3571   -1.4001   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -4.3889   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792   -3.4616   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979   -3.0163    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -4.1762    2.4227 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  6
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  1
  8 38  1  1
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  1
 27 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
20-e4-NeuroP	HMDB
20H-e4np	HMDB

Chemical Formula

C₂₂H₃₂O₅

Average Molecular Weight

376.493

Monoisotopic Molecular Weight

376.22497413

IUPAC Name

(4Z,7Z,10Z)-12-[(1S,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxypent-1-en-1-yl]-5-oxocyclopentyl]dodeca-4,7,10-trienoic acid

Traditional Name

(4Z,7Z,10Z)-12-[(1S,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxypent-1-en-1-yl]-5-oxocyclopentyl]dodeca-4,7,10-trienoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H32O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-19,21,23,25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19+,21+/m0/s1

InChI Key

BIHPRUQXOKWQGU-LRXWNGDYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0012638)
Membrane (HMDB: HMDB0012638)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	67 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	2.82	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	3.61	ALOGPS
logP	3.39	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	-1.7	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	12	ChemAxon
Refractivity	110.87 m³·mol⁻¹	ChemAxon
Polarizability	41.56 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]+	199.456	30932474
DeepCCS	[M-H]-	197.061	30932474
DeepCCS	[M-2H]-	230.313	30932474
DeepCCS	[M+Na]+	205.369	30932474
AllCCS	[M+H]+	200.0	32859911
AllCCS	[M+H-H2O]+	197.4	32859911
AllCCS	[M+NH4]+	202.4	32859911
AllCCS	[M+Na]+	203.0	32859911
AllCCS	[M-H]-	196.7	32859911
AllCCS	[M+Na-2H]-	198.5	32859911
AllCCS	[M+HCOO]-	200.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
20-Hydroxy-E4-neuroprostane	CC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@H]1C\C=C/C\C=C/C\C=C/CCC(O)=O	4752.2	Standard polar	33892256
20-Hydroxy-E4-neuroprostane	CC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@H]1C\C=C/C\C=C/C\C=C/CCC(O)=O	2818.9	Standard non polar	33892256
20-Hydroxy-E4-neuroprostane	CC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@H]1C\C=C/C\C=C/C\C=C/CCC(O)=O	3138.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
20-Hydroxy-E4-neuroprostane,1TMS,isomer #1	CC[C@@H](/C=C/[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O)C(=O)C[C@H]1O)O[Si](C)(C)C	3171.9	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,1TMS,isomer #2	CC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O)C(=O)C[C@H]1O[Si](C)(C)C	3073.1	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,1TMS,isomer #3	CC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)C(=O)C[C@H]1O	3033.9	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,1TMS,isomer #4	CC[C@H](O)/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O)=C(O[Si](C)(C)C)C[C@H]1O	3059.8	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,1TMS,isomer #5	CC[C@H](O)/C=C/[C@H]1[C@H](O)C=C(O[Si](C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O	2984.6	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TMS,isomer #1	CC[C@@H](/C=C/[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)C(=O)C[C@H]1O)O[Si](C)(C)C	3059.7	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TMS,isomer #2	CC[C@@H](/C=C/[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O)C(=O)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3081.6	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TMS,isomer #3	CC[C@@H](/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O)=C(O[Si](C)(C)C)C[C@H]1O)O[Si](C)(C)C	3099.2	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TMS,isomer #4	CC[C@@H](/C=C/[C@H]1[C@H](O)C=C(O[Si](C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O)O[Si](C)(C)C	3011.8	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TMS,isomer #5	CC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)C(=O)C[C@H]1O[Si](C)(C)C	3012.3	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TMS,isomer #6	CC[C@H](O)/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C	3056.9	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TMS,isomer #7	CC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O	3005.3	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TMS,isomer #8	CC[C@H](O)/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O	3021.9	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TMS,isomer #9	CC[C@H](O)/C=C/[C@H]1[C@H](O)C=C(O[Si](C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C	2970.5	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,3TMS,isomer #1	CC[C@@H](/C=C/[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)C(=O)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3017.3	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,3TMS,isomer #2	CC[C@@H](/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O)O[Si](C)(C)C	3029.5	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,3TMS,isomer #3	CC[C@@H](/C=C/[C@H]1[C@H](O)C=C(O[Si](C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2981.9	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,3TMS,isomer #4	CC[C@@H](/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3056.0	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,3TMS,isomer #5	CC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O)O[Si](C)(C)C	3005.9	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,3TMS,isomer #6	CC[C@H](O)/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C	2997.5	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,3TMS,isomer #7	CC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C	2977.4	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,4TMS,isomer #1	CC[C@@H](/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3023.8	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,4TMS,isomer #1	CC[C@@H](/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3024.4	Standard non polar	33892256
20-Hydroxy-E4-neuroprostane,4TMS,isomer #1	CC[C@@H](/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3016.2	Standard polar	33892256
20-Hydroxy-E4-neuroprostane,4TMS,isomer #2	CC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3008.5	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,4TMS,isomer #2	CC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2813.9	Standard non polar	33892256
20-Hydroxy-E4-neuroprostane,4TMS,isomer #2	CC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3052.5	Standard polar	33892256
20-Hydroxy-E4-neuroprostane,1TBDMS,isomer #1	CC[C@@H](/C=C/[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O)C(=O)C[C@H]1O)O[Si](C)(C)C(C)(C)C	3404.5	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,1TBDMS,isomer #2	CC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O)C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C	3297.8	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,1TBDMS,isomer #3	CC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)C[C@H]1O	3298.0	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,1TBDMS,isomer #4	CC[C@H](O)/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O	3337.2	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,1TBDMS,isomer #5	CC[C@H](O)/C=C/[C@H]1[C@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O	3245.8	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TBDMS,isomer #1	CC[C@@H](/C=C/[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)C[C@H]1O)O[Si](C)(C)C(C)(C)C	3535.5	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TBDMS,isomer #2	CC[C@@H](/C=C/[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O)C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3535.3	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TBDMS,isomer #3	CC[C@@H](/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O)O[Si](C)(C)C(C)(C)C	3576.0	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TBDMS,isomer #4	CC[C@@H](/C=C/[C@H]1[C@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C	3492.0	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TBDMS,isomer #5	CC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C	3471.0	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TBDMS,isomer #6	CC[C@H](O)/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	3497.9	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TBDMS,isomer #7	CC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O	3472.3	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TBDMS,isomer #8	CC[C@H](O)/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O	3489.1	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,2TBDMS,isomer #9	CC[C@H](O)/C=C/[C@H]1[C@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C	3434.1	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,3TBDMS,isomer #1	CC[C@@H](/C=C/[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3718.6	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,3TBDMS,isomer #2	CC[C@@H](/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O)O[Si](C)(C)C(C)(C)C	3723.3	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,3TBDMS,isomer #3	CC[C@@H](/C=C/[C@H]1[C@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3675.6	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,3TBDMS,isomer #4	CC[C@@H](/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3719.1	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,3TBDMS,isomer #5	CC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C	3699.9	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,3TBDMS,isomer #6	CC[C@H](O)/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	3677.6	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,3TBDMS,isomer #7	CC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C	3663.3	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,4TBDMS,isomer #1	CC[C@@H](/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3881.1	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,4TBDMS,isomer #1	CC[C@@H](/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3649.9	Standard non polar	33892256
20-Hydroxy-E4-neuroprostane,4TBDMS,isomer #1	CC[C@@H](/C=C/[C@@H]1C(C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3235.9	Standard polar	33892256
20-Hydroxy-E4-neuroprostane,4TBDMS,isomer #2	CC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3878.1	Semi standard non polar	33892256
20-Hydroxy-E4-neuroprostane,4TBDMS,isomer #2	CC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3364.0	Standard non polar	33892256
20-Hydroxy-E4-neuroprostane,4TBDMS,isomer #2	CC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3255.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Hydroxy-E4-neuroprostane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Hydroxy-E4-neuroprostane 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 - 20-Hydroxy-E4-neuroprostane 10V, Positive-QTOF	splash10-0a4l-0009000000-73010367b53e91e7047c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Hydroxy-E4-neuroprostane 20V, Positive-QTOF	splash10-06r6-1249000000-4afbee78d78ee39ab166	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Hydroxy-E4-neuroprostane 40V, Positive-QTOF	splash10-0uel-7891000000-76e27fb087a0a0f37ad6	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Hydroxy-E4-neuroprostane 10V, Negative-QTOF	splash10-056r-0009000000-e25b794036bd1cb54355	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Hydroxy-E4-neuroprostane 20V, Negative-QTOF	splash10-0a6r-1009000000-b6a864b9ae6941d5e5a5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Hydroxy-E4-neuroprostane 40V, Negative-QTOF	splash10-0a4i-9312000000-bb65c5627dc74390cf37	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Hydroxy-E4-neuroprostane 10V, Positive-QTOF	splash10-052f-0019000000-e6648ceeb87c621b7afe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Hydroxy-E4-neuroprostane 20V, Positive-QTOF	splash10-0f7c-0069000000-e6adfe70dcabda83001e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Hydroxy-E4-neuroprostane 40V, Positive-QTOF	splash10-00nf-8930000000-cecc45b809d22bbacb3f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Hydroxy-E4-neuroprostane 10V, Negative-QTOF	splash10-004i-0009000000-9634d0a36bfb5d0193cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Hydroxy-E4-neuroprostane 20V, Negative-QTOF	splash10-0pbi-1039000000-1b975259f74b9b8e4abb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Hydroxy-E4-neuroprostane 40V, Negative-QTOF	splash10-0k92-8497000000-d0939d78a0bc22804d55	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029161

KNApSAcK ID

Not Available

Chemspider ID

74854292

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131840714

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 20-Hydroxy-E4-neuroprostane (HMDB0012638)

MOL for HMDB0012638 (20-Hydroxy-E4-neuroprostane)

3D MOL for HMDB0012638 (20-Hydroxy-E4-neuroprostane)

3D SDF for HMDB0012638 (20-Hydroxy-E4-neuroprostane)

3D-SDF for HMDB0012638 (20-Hydroxy-E4-neuroprostane)

PDB for HMDB0012638 (20-Hydroxy-E4-neuroprostane)

3D PDB for HMDB0012638 (20-Hydroxy-E4-neuroprostane)

SMILES for HMDB0012638 (20-Hydroxy-E4-neuroprostane)

INCHI for HMDB0012638 (20-Hydroxy-E4-neuroprostane)

Structure for HMDB0012638 (20-Hydroxy-E4-neuroprostane)

3D Structure for HMDB0012638 (20-Hydroxy-E4-neuroprostane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra