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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:08:38 UTC

Update Date

2022-03-07 02:51:27 UTC

HMDB ID

HMDB0012855

Secondary Accession Numbers

HMDB12855

Metabolite Identification

Common Name

7-Hydroxy-D4-neuroprostane

Description

7-Hydroxy-D4-neuroprostane, also known as 7-D4-NeuroP or 7H-D4np, 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. 7-Hydroxy-D4-neuroprostane is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Within the cell, 7-hydroxy-D4-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

                                          
  Mrv1652307051800122D          

 27 27  0  0  1  0            999 V2000
    9.4925  -15.2557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8251  -15.7407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0799  -16.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9050  -16.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5827  -15.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8767  -15.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4077  -15.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8249  -15.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1189  -15.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6499  -15.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3611  -15.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1599  -15.7407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4925  -14.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3900  -17.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405  -15.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780  -14.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780  -13.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4925  -12.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0757  -15.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5258  -13.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198  -12.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508  -13.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0620  -12.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030  -13.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909  -12.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741  -13.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955  -11.9473    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
  7  5  2  0  0  0  0
  5  6  1  0  0  0  0
 10  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 12  1  0  0  0  0
  1 13  1  1  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
  2 15  1  6  0  0  0
  4 14  2  0  0  0  0
 12  6  1  1  0  0  0
 11 19  1  0  0  0  0
 22 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0012855
     RDKit          3D
7-Hydroxy-D4-neuroprostane
 59 59  0  0  0  0  0  0  0  0999 V2000
   -7.0085    0.8463   -2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1011    1.3877   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2516    0.2837   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    0.2903   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    1.3696   -1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    2.0887   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    2.0022    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120    1.0714    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    0.1404    2.3514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4040   -0.6524    3.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -0.4675    4.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -1.7105    2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -2.0475    1.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2050   -3.2212    2.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961   -0.9360    1.6354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0993   -0.5852    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -0.7760    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -0.4436   -0.9338 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0287    0.9217   -1.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -1.0399   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831   -0.4952    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    0.1512    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    0.4052   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899   -0.2446   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124    0.0081   -2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449    0.6743   -3.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2901   -0.5053   -2.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4313    0.5058   -3.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8117    1.5637   -2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103   -0.0492   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484    2.3399   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8298    1.5851   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7606   -0.6109   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691   -0.6627   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    2.0764   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    0.8997   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    2.8933   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428    2.7009    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    0.5924    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    1.7870    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    0.7402    3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262   -1.3445    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004   -2.5921    2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -2.2746    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707   -3.7044    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.3326    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -0.1968   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -1.1796    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -0.9697   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    1.3598   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -1.1146   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -2.1251   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -0.6238    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926    0.5446    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457    1.5162   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.2135   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077    0.2678   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2330   -1.3127   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1275   -0.0090   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 15  9  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  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  1
 12 42  1  0
 12 43  1  0
 13 44  1  6
 14 45  1  0
 15 46  1  1
 16 47  1  0
 17 48  1  0
 18 49  1  6
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 27 59  1  0
M  END

                                          
  Mrv1652307051800122D          

 27 27  0  0  1  0            999 V2000
    9.4925  -15.2557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8251  -15.7407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0799  -16.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9050  -16.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5827  -15.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8767  -15.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4077  -15.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8249  -15.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1189  -15.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6499  -15.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3611  -15.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1599  -15.7407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4925  -14.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3900  -17.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405  -15.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780  -14.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780  -13.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4925  -12.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0757  -15.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5258  -13.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198  -12.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508  -13.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0620  -12.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030  -13.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909  -12.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741  -13.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955  -11.9473    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
  7  5  2  0  0  0  0
  5  6  1  0  0  0  0
 10  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 12  1  0  0  0  0
  1 13  1  1  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
  2 15  1  6  0  0  0
  4 14  2  0  0  0  0
 12  6  1  1  0  0  0
 11 19  1  0  0  0  0
 22 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012855

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C[C@@H]1[C@H](\C=C\[C@@H](O)C\C=C/CCC(O)=O)[C@@H](O)CC1=O

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

> <INCHI_KEY>
MBWYKQQOOVDDJT-DVVFIYPXSA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.493

> <EXACT_MASS>
376.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.653083683147045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7S,8E)-7-hydroxy-9-[(1S,2R,5S)-5-hydroxy-2-[(2Z,5Z)-octa-2,5-dien-1-yl]-3-oxocyclopentyl]nona-4,8-dienoic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.3905641536666664

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678907124539283

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.579845222599457

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6652764493758774

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
110.87029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7S,8E)-7-hydroxy-9-[(1S,2R,5S)-5-hydroxy-2-[(2Z,5Z)-octa-2,5-dien-1-yl]-3-oxocyclopentyl]nona-4,8-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012855
     RDKit          3D
7-Hydroxy-D4-neuroprostane
 59 59  0  0  0  0  0  0  0  0999 V2000
   -7.0085    0.8463   -2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1011    1.3877   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2516    0.2837   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    0.2903   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    1.3696   -1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    2.0887   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    2.0022    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120    1.0714    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    0.1404    2.3514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4040   -0.6524    3.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -0.4675    4.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -1.7105    2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -2.0475    1.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2050   -3.2212    2.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961   -0.9360    1.6354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0993   -0.5852    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -0.7760    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -0.4436   -0.9338 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0287    0.9217   -1.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -1.0399   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831   -0.4952    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    0.1512    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    0.4052   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899   -0.2446   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124    0.0081   -2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449    0.6743   -3.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2901   -0.5053   -2.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4313    0.5058   -3.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8117    1.5637   -2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103   -0.0492   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484    2.3399   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8298    1.5851   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7606   -0.6109   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691   -0.6627   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    2.0764   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    0.8997   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    2.8933   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428    2.7009    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    0.5924    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    1.7870    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    0.7402    3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262   -1.3445    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004   -2.5921    2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -2.2746    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707   -3.7044    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.3326    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -0.1968   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -1.1796    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -0.9697   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    1.3598   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -1.1146   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -2.1251   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -0.6238    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926    0.5446    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457    1.5162   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.2135   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077    0.2678   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2330   -1.3127   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1275   -0.0090   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 15  9  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  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  1
 12 42  1  0
 12 43  1  0
 13 44  1  6
 14 45  1  0
 15 46  1  1
 16 47  1  0
 17 48  1  0
 18 49  1  6
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 27 59  1  0
M  END

HEADER    PROTEIN                                 05-JUL-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUL-18         0                                  
HETATM    1  C   UNK     0      17.719 -28.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.474 -29.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.949 -30.847   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.489 -30.847   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.621 -29.391   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.303 -28.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.161 -29.389   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.806 -29.393   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.489 -28.622   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.346 -29.391   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.674 -28.624   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.965 -29.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.719 -26.937   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      19.395 -32.093   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      15.009 -28.907   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.386 -26.167   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.386 -24.627   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.719 -23.857   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      30.008 -29.394   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.181 -24.627   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.864 -23.857   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.721 -24.626   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.049 -23.859   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.526 -24.619   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.196 -23.842   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.858 -24.604   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.205 -22.302   0.000  0.00  0.00           O+0
CONECT    1    2   12   13                                                  
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3   12   14                                                  
CONECT    5    7    6                                                       
CONECT    6    5   12                                                       
CONECT    7    5    9                                                       
CONECT    8   10    9                                                       
CONECT    9    8    7                                                       
CONECT   10    8   11                                                       
CONECT   11   10   19                                                       
CONECT   12    1    4    6                                                  
CONECT   13    1   16                                                       
CONECT   14    4                                                            
CONECT   15    2                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17                                                            
CONECT   19   11                                                            
CONECT   20   22   21                                                       
CONECT   21   20   24                                                       
CONECT   22   20   23                                                       
CONECT   23   22   17                                                       
CONECT   24   21   25                                                       
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0012855
HETATM    1  C1  UNL     1      -7.008   0.846  -2.297  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.101   1.388  -1.195  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.252   0.284  -0.757  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.929   0.290  -0.834  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.127   1.370  -1.355  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.178   2.089  -0.556  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.845   2.002   0.691  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.412   1.071   1.651  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.489   0.140   2.351  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.404  -0.652   3.276  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.622  -0.468   4.439  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.951  -1.710   2.357  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.770  -2.047   1.471  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.205  -3.221   2.036  1.00  0.00           O  
HETATM   15  C13 UNL     1      -0.796  -0.936   1.635  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.099  -0.585   0.379  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.213  -0.776   0.309  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.989  -0.444  -0.934  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.029   0.922  -1.077  1.00  0.00           O  
HETATM   20  C17 UNL     1       3.392  -1.040  -0.762  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.083  -0.495   0.398  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.207   0.151   0.304  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.899   0.405  -0.949  1.00  0.00           C  
HETATM   24  C21 UNL     1       7.290  -0.245  -0.891  1.00  0.00           C  
HETATM   25  C22 UNL     1       8.012   0.008  -2.172  1.00  0.00           C  
HETATM   26  O4  UNL     1       7.445   0.674  -3.088  1.00  0.00           O  
HETATM   27  O5  UNL     1       9.290  -0.505  -2.304  1.00  0.00           O  
HETATM   28  H1  UNL     1      -6.431   0.506  -3.177  1.00  0.00           H  
HETATM   29  H2  UNL     1      -7.812   1.564  -2.547  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.510  -0.049  -1.876  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.648   2.340  -1.412  1.00  0.00           H  
HETATM   32  H5  UNL     1      -6.830   1.585  -0.338  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.761  -0.611  -0.335  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.469  -0.663  -0.476  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.813   2.076  -1.914  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.573   0.900  -2.275  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.602   2.893  -1.123  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.043   2.701   1.102  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.351   0.592   1.411  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.738   1.787   2.534  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.782   0.740   3.015  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.826  -1.345   1.790  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.300  -2.592   2.933  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.049  -2.275   0.422  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.671  -3.704   1.364  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.020  -1.333   2.389  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.614  -0.197  -0.488  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.712  -1.180   1.175  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.527  -0.970  -1.787  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.793   1.360  -0.669  1.00  0.00           H  
HETATM   51  H24 UNL     1       3.936  -1.115  -1.697  1.00  0.00           H  
HETATM   52  H25 UNL     1       3.160  -2.125  -0.498  1.00  0.00           H  
HETATM   53  H26 UNL     1       3.659  -0.624   1.393  1.00  0.00           H  
HETATM   54  H27 UNL     1       5.693   0.545   1.215  1.00  0.00           H  
HETATM   55  H28 UNL     1       6.146   1.516  -0.953  1.00  0.00           H  
HETATM   56  H29 UNL     1       5.390   0.213  -1.879  1.00  0.00           H  
HETATM   57  H30 UNL     1       7.808   0.268  -0.050  1.00  0.00           H  
HETATM   58  H31 UNL     1       7.233  -1.313  -0.656  1.00  0.00           H  
HETATM   59  H32 UNL     1      10.127  -0.009  -2.010  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4    4   33
CONECT    4    5   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   11   12
CONECT   12   13   42   43
CONECT   13   14   15   44
CONECT   14   45
CONECT   15   16   46
CONECT   16   17   17   47
CONECT   17   18   48
CONECT   18   19   20   49
CONECT   19   50
CONECT   20   21   51   52
CONECT   21   22   22   53
CONECT   22   23   54
CONECT   23   24   55   56
CONECT   24   25   57   58
CONECT   25   26   26   27
CONECT   27   59
END

HMDB0012855
     RDKit          3D
7-Hydroxy-D4-neuroprostane
 59 59  0  0  0  0  0  0  0  0999 V2000
   -7.0085    0.8463   -2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1011    1.3877   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2516    0.2837   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    0.2903   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    1.3696   -1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    2.0887   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    2.0022    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120    1.0714    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    0.1404    2.3514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4040   -0.6524    3.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -0.4675    4.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -1.7105    2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -2.0475    1.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2050   -3.2212    2.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961   -0.9360    1.6354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0993   -0.5852    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -0.7760    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -0.4436   -0.9338 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0287    0.9217   -1.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -1.0399   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831   -0.4952    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    0.1512    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    0.4052   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899   -0.2446   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124    0.0081   -2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449    0.6743   -3.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2901   -0.5053   -2.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4313    0.5058   -3.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8117    1.5637   -2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103   -0.0492   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484    2.3399   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8298    1.5851   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7606   -0.6109   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691   -0.6627   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    2.0764   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    0.8997   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    2.8933   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428    2.7009    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    0.5924    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    1.7870    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    0.7402    3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262   -1.3445    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004   -2.5921    2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -2.2746    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707   -3.7044    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.3326    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -0.1968   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -1.1796    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -0.9697   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    1.3598   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -1.1146   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -2.1251   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -0.6238    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926    0.5446    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457    1.5162   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.2135   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077    0.2678   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2330   -1.3127   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1275   -0.0090   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 15  9  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  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  1
 12 42  1  0
 12 43  1  0
 13 44  1  6
 14 45  1  0
 15 46  1  1
 16 47  1  0
 17 48  1  0
 18 49  1  6
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 27 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-D4-NeuroP	HMDB
7H-D4np	HMDB

Chemical Formula

C₂₂H₃₂O₅

Average Molecular Weight

376.493

Monoisotopic Molecular Weight

376.22497413

IUPAC Name

(4Z,7S,8E)-7-hydroxy-9-[(1S,2R,5S)-5-hydroxy-2-[(2Z,5Z)-octa-2,5-dien-1-yl]-3-oxocyclopentyl]nona-4,8-dienoic acid

Traditional Name

(4Z,7S,8E)-7-hydroxy-9-[(1S,2R,5S)-5-hydroxy-2-[(2Z,5Z)-octa-2,5-dien-1-yl]-3-oxocyclopentyl]nona-4,8-dienoic acid

CAS Registry Number

Not Available

SMILES

CC\C=C/C\C=C/C[C@@H]1[C@H](\C=C\[C@@H](O)C\C=C/CCC(O)=O)[C@@H](O)CC1=O

InChI Identifier

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

InChI Key

MBWYKQQOOVDDJT-DVVFIYPXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-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: HMDB0012855)
Membrane (HMDB: HMDB0012855)

Source

Exogenous

Exogenous (HMDB: HMDB0012855)

Endogenous

Endogenous (HMDB: HMDB0012855)

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	0.024 g/L	ALOGPS
logP	3.53	ALOGPS
logP	3.39	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.58	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	41.65 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]+	202.404	30932474
DeepCCS	[M-H]-	200.008	30932474
DeepCCS	[M-2H]-	232.893	30932474
DeepCCS	[M+Na]+	208.316	30932474
AllCCS	[M+H]+	200.1	32859911
AllCCS	[M+H-H2O]+	197.5	32859911
AllCCS	[M+NH4]+	202.5	32859911
AllCCS	[M+Na]+	203.2	32859911
AllCCS	[M-H]-	196.7	32859911
AllCCS	[M+Na-2H]-	198.4	32859911
AllCCS	[M+HCOO]-	200.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-D4-neuroprostane	CC\C=C/C\C=C/C[C@@H]1[C@H](\C=C\[C@@H](O)C\C=C/CCC(O)=O)[C@@H](O)CC1=O	4734.2	Standard polar	33892256
7-Hydroxy-D4-neuroprostane	CC\C=C/C\C=C/C[C@@H]1[C@H](\C=C\[C@@H](O)C\C=C/CCC(O)=O)[C@@H](O)CC1=O	2829.9	Standard non polar	33892256
7-Hydroxy-D4-neuroprostane	CC\C=C/C\C=C/C[C@@H]1[C@H](\C=C\[C@@H](O)C\C=C/CCC(O)=O)[C@@H](O)CC1=O	3130.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-D4-neuroprostane,1TMS,isomer #1	CC/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C	3107.9	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,1TMS,isomer #2	CC/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C	2993.5	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,1TMS,isomer #3	CC/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O	3033.8	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,1TMS,isomer #4	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C)C[C@H](O)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O	3022.4	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,1TMS,isomer #5	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O	2945.6	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TMS,isomer #1	CC/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C	2999.3	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TMS,isomer #2	CC/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2998.3	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TMS,isomer #3	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C)C[C@H](O)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C	3035.8	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TMS,isomer #4	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C	2945.1	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TMS,isomer #5	CC/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C	2981.4	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TMS,isomer #6	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C)C[C@H](O)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C	2981.4	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TMS,isomer #7	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C	2942.3	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TMS,isomer #8	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O	3019.0	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TMS,isomer #9	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O	2977.5	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,3TMS,isomer #1	CC/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2953.8	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,3TMS,isomer #2	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C	2980.1	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,3TMS,isomer #3	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C	2945.9	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,3TMS,isomer #4	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C)C[C@H](O)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2980.0	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,3TMS,isomer #5	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2933.4	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,3TMS,isomer #6	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C	2975.1	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,3TMS,isomer #7	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C	2957.0	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,4TMS,isomer #1	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2968.5	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,4TMS,isomer #1	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3011.8	Standard non polar	33892256
7-Hydroxy-D4-neuroprostane,4TMS,isomer #1	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2953.8	Standard polar	33892256
7-Hydroxy-D4-neuroprostane,4TMS,isomer #2	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2957.9	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,4TMS,isomer #2	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2797.7	Standard non polar	33892256
7-Hydroxy-D4-neuroprostane,4TMS,isomer #2	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2996.7	Standard polar	33892256
7-Hydroxy-D4-neuroprostane,1TBDMS,isomer #1	CC/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C	3340.6	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,1TBDMS,isomer #2	CC/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C	3254.4	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,1TBDMS,isomer #3	CC/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O	3257.3	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,1TBDMS,isomer #4	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O	3286.1	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,1TBDMS,isomer #5	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O	3191.7	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TBDMS,isomer #1	CC/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C	3466.3	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TBDMS,isomer #2	CC/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3490.2	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TBDMS,isomer #3	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C	3504.7	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TBDMS,isomer #4	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C	3425.7	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TBDMS,isomer #5	CC/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C	3443.4	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TBDMS,isomer #6	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C	3452.0	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TBDMS,isomer #7	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C	3404.2	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TBDMS,isomer #8	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O	3463.8	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,2TBDMS,isomer #9	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O	3437.9	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,3TBDMS,isomer #1	CC/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3665.1	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,3TBDMS,isomer #2	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C	3648.0	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,3TBDMS,isomer #3	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C	3639.0	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,3TBDMS,isomer #4	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3675.8	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,3TBDMS,isomer #5	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3620.6	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,3TBDMS,isomer #6	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C	3649.7	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,3TBDMS,isomer #7	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C	3649.3	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,4TBDMS,isomer #1	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3822.0	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,4TBDMS,isomer #1	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3634.3	Standard non polar	33892256
7-Hydroxy-D4-neuroprostane,4TBDMS,isomer #1	CC/C=C\C/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3206.3	Standard polar	33892256
7-Hydroxy-D4-neuroprostane,4TBDMS,isomer #2	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3829.6	Semi standard non polar	33892256
7-Hydroxy-D4-neuroprostane,4TBDMS,isomer #2	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3348.1	Standard non polar	33892256
7-Hydroxy-D4-neuroprostane,4TBDMS,isomer #2	CC/C=C\C/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/[C@H](C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3225.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-D4-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 - 7-Hydroxy-D4-neuroprostane 10V, Positive-QTOF	splash10-0a4l-0019000000-080055c341a11de0b552	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-D4-neuroprostane 20V, Positive-QTOF	splash10-06r7-2259000000-46c943e160b95946e308	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-D4-neuroprostane 40V, Positive-QTOF	splash10-014i-9610000000-14e0c74991b4e6a5ea39	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-D4-neuroprostane 10V, Negative-QTOF	splash10-056r-0009000000-48dddb983bbc55b2e09d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-D4-neuroprostane 20V, Negative-QTOF	splash10-0a4i-1019000000-016f1cfab326b25b9730	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-D4-neuroprostane 40V, Negative-QTOF	splash10-0a4i-9443000000-d96bd2bbb8e1f3c842d6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-D4-neuroprostane 10V, Negative-QTOF	splash10-0a6r-0009000000-8759ded9966fde53b51c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-D4-neuroprostane 20V, Negative-QTOF	splash10-052r-0029000000-156c2c2a8f9bb327126c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-D4-neuroprostane 40V, Negative-QTOF	splash10-014l-9747000000-7ecbda7adf4dde13a75a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-D4-neuroprostane 10V, Positive-QTOF	splash10-0006-0019000000-343ea784cb97d477606a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-D4-neuroprostane 20V, Positive-QTOF	splash10-00kf-4369000000-075bdc93847a759d1830	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-D4-neuroprostane 40V, Positive-QTOF	splash10-066r-9200000000-47e120ab2f37c90b6910	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029189

KNApSAcK ID

Not Available

Chemspider ID

74854242

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131840490

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 7-Hydroxy-D4-neuroprostane (HMDB0012855)

MOL for HMDB0012855 (7-Hydroxy-D4-neuroprostane)

3D MOL for HMDB0012855 (7-Hydroxy-D4-neuroprostane)

3D SDF for HMDB0012855 (7-Hydroxy-D4-neuroprostane)

3D-SDF for HMDB0012855 (7-Hydroxy-D4-neuroprostane)

PDB for HMDB0012855 (7-Hydroxy-D4-neuroprostane)

3D PDB for HMDB0012855 (7-Hydroxy-D4-neuroprostane)

SMILES for HMDB0012855 (7-Hydroxy-D4-neuroprostane)

INCHI for HMDB0012855 (7-Hydroxy-D4-neuroprostane)

Structure for HMDB0012855 (7-Hydroxy-D4-neuroprostane)

3D Structure for HMDB0012855 (7-Hydroxy-D4-neuroprostane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra