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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-16 03:41:15 UTC

Update Date

2023-02-21 17:30:47 UTC

HMDB ID

HMDB0062274

Secondary Accession Numbers

HMDB62274

Metabolite Identification

Common Name

10-Hydroperoxy-H4-neuroprostane

Description

10-Hydroperoxy-H4-neuroprostane, also known as 10-H4-NeuroP, 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. 10-Hydroperoxy-H4-neuroprostane is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Within the cell, 10-hydroperoxy-H4-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

                                    
  Mrv1652306281817042D          

 28 29  0  0  1  0            999 V2000
   13.0817   -8.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3725   -9.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9104   -8.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7274   -8.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2425   -9.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7274  -10.0802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2265   -8.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5120   -9.0003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9409   -9.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5120   -9.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6554   -8.5878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6554   -7.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3340   -8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6248   -9.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1627   -8.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8771   -8.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3699   -7.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5916   -8.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3061   -8.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3059   -9.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0206   -8.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368   -9.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2307  -10.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7618   -9.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4730  -10.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1875   -9.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428   -8.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737  -10.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  2  0  0  0  0
  4  8  1  0  0  0  0
  6 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11  2  1  0  0  0  0
 15 16  1  0  0  0  0
 15 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 24 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 10 23  1  1  0  0  0
 25 26  1  0  0  0  0
  4 27  1  6  0  0  0
  6 28  1  6  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0062274
     RDKit          3D
10-Hydroperoxy-H4-neuroprostane
 60 61  0  0  0  0  0  0  0  0999 V2000
   -6.9945    2.0228   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508    2.4086    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5581    1.7559    1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228    0.9160    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    0.5167    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518   -0.9957    0.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6094   -1.5638   -0.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4983   -0.6580   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -0.9450   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -0.0261   -0.4770 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1447   -0.6087    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -1.9552   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -2.2586   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674   -1.3198   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170   -1.7964   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -1.1253    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    0.1915    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    1.2346    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    2.5503    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    2.6457    1.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6199    3.6792    1.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    1.2323    0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    2.1527   -0.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674   -2.0506   -1.3707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4741   -0.9827   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   -1.2844   -0.0150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0526   -2.6612   -0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   -3.1117   -0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6697    1.6032    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8480    1.2206   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4723    2.8866   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    3.5201    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    2.3053   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3295    1.9900    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    0.4657    2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    1.0538    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    0.6325    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -1.4831    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -2.4636    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007    0.2926   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -1.8740    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    0.0499   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.0908    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131   -0.7653    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -2.7821   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -3.2816   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -1.3680   -2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -0.2893   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -2.8094   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176   -1.6147    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441    0.0729    1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570    0.5469    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608    1.3651   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2294    0.9514    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8222    4.1801    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    1.7553   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328   -2.2027   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862    0.0172   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507   -1.2852   -2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7963   -0.7441    0.2912 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 10 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26  6  1  0
 28 24  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  1
  7 39  1  1
  8 40  1  0
  9 41  1  0
 10 42  1  6
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  6
 25 58  1  0
 25 59  1  0
 26 60  1  1
M  END

                                    
  Mrv1652306281817042D          

 28 29  0  0  1  0            999 V2000
   13.0817   -8.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3725   -9.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9104   -8.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7274   -8.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2425   -9.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7274  -10.0802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2265   -8.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5120   -9.0003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9409   -9.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5120   -9.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6554   -8.5878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6554   -7.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3340   -8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6248   -9.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1627   -8.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8771   -8.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3699   -7.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5916   -8.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3061   -8.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3059   -9.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0206   -8.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368   -9.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2307  -10.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7618   -9.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4730  -10.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1875   -9.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428   -8.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737  -10.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  2  0  0  0  0
  4  8  1  0  0  0  0
  6 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11  2  1  0  0  0  0
 15 16  1  0  0  0  0
 15 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 24 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 10 23  1  1  0  0  0
 25 26  1  0  0  0  0
  4 27  1  6  0  0  0
  6 28  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062274

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C[C@H]1[C@H]2C[C@H](OO2)[C@H]1\C=C\[C@H](C\C=C/C\C=C/CCC(O)=O)OO

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O6/c1-2-3-8-12-18-19(21-16-20(18)27-28-21)15-14-17(26-25)11-9-6-4-5-7-10-13-22(23)24/h3,5-9,14-15,17-21,25H,2,4,10-13,16H2,1H3,(H,23,24)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1

> <INCHI_KEY>
QMVMCSYNPSQOII-CQZHOLLOSA-N

> <FORMULA>
C22H32O6

> <MOLECULAR_WEIGHT>
392.492

> <EXACT_MASS>
392.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.61218587409037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7Z,10S,11E)-10-hydroperoxy-12-[(1R,4S,5S,6R)-6-[(2Z)-pent-2-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]dodeca-4,7,11-trienoic acid

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
4.571556979999999

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.71111791368299

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.815639692583727

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237357048719972

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
110.8273

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z,10S,11E)-10-hydroperoxy-12-[(1R,4S,5S,6R)-6-[(2Z)-pent-2-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]dodeca-4,7,11-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062274
     RDKit          3D
10-Hydroperoxy-H4-neuroprostane
 60 61  0  0  0  0  0  0  0  0999 V2000
   -6.9945    2.0228   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508    2.4086    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5581    1.7559    1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228    0.9160    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    0.5167    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518   -0.9957    0.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6094   -1.5638   -0.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4983   -0.6580   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -0.9450   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -0.0261   -0.4770 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1447   -0.6087    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -1.9552   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -2.2586   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674   -1.3198   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170   -1.7964   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -1.1253    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    0.1915    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    1.2346    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    2.5503    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    2.6457    1.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6199    3.6792    1.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    1.2323    0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    2.1527   -0.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674   -2.0506   -1.3707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4741   -0.9827   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   -1.2844   -0.0150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0526   -2.6612   -0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   -3.1117   -0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6697    1.6032    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8480    1.2206   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4723    2.8866   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    3.5201    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    2.3053   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3295    1.9900    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    0.4657    2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    1.0538    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    0.6325    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -1.4831    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -2.4636    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007    0.2926   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -1.8740    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    0.0499   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.0908    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131   -0.7653    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -2.7821   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -3.2816   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -1.3680   -2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -0.2893   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -2.8094   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176   -1.6147    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441    0.0729    1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570    0.5469    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608    1.3651   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2294    0.9514    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8222    4.1801    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    1.7553   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328   -2.2027   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862    0.0172   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507   -1.2852   -2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7963   -0.7441    0.2912 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 10 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26  6  1  0
 28 24  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  1
  7 39  1  1
  8 40  1  0
  9 41  1  0
 10 42  1  6
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  6
 25 58  1  0
 25 59  1  0
 26 60  1  1
M  END

HEADER    PROTEIN                                 28-JUN-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUN-18         0                                  
HETATM    1  C   UNK     0      24.419 -16.029   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.095 -16.802   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.966 -16.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.291 -16.324   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.386 -17.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.291 -18.816   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.089 -16.031   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.756 -16.801   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.423 -16.801   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.756 -18.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.757 -16.031   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.757 -14.491   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      28.623 -16.026   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.300 -16.800   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.170 -16.028   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.504 -16.798   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      23.090 -13.720   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      32.838 -16.029   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.171 -16.799   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      34.171 -18.339   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      35.505 -16.029   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      20.415 -18.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.097 -19.111   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.955 -18.342   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.283 -19.109   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.617 -18.339   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.827 -15.849   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.884 -19.443   0.000  0.00  0.00           O+0
CONECT    1    3    2                                                       
CONECT    2    1   11                                                       
CONECT    3    1   14                                                       
CONECT    4    5    8   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5   10   28                                                  
CONECT    7    9    8                                                       
CONECT    8    4   10    7                                                  
CONECT    9    7   11                                                       
CONECT   10    6    8   23                                                  
CONECT   11    9   12    2                                                  
CONECT   12   11   17                                                       
CONECT   13   15   14                                                       
CONECT   14   13    3                                                       
CONECT   15   16   13                                                       
CONECT   16   15   18                                                       
CONECT   17   12                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   24   23                                                       
CONECT   23   22   10                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    4   28                                                       
CONECT   28    6   27                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0062274
HETATM    1  C1  UNL     1      -6.995   2.023  -0.404  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.651   2.409   0.234  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.558   1.756   1.511  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.623   0.916   1.818  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.542   0.517   0.923  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.652  -0.996   0.728  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.609  -1.564  -0.170  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.498  -0.658  -0.486  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.219  -0.945  -0.155  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.896  -0.026  -0.477  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.145  -0.609   0.185  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.427  -1.955  -0.336  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.536  -2.259  -0.945  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.667  -1.320  -1.208  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.917  -1.796  -0.577  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.577  -1.125   0.315  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.204   0.192   0.839  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.283   1.235   0.564  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.852   2.550   1.116  1.00  0.00           C  
HETATM   20  O1  UNL     1       5.728   2.646   1.704  1.00  0.00           O  
HETATM   21  O2  UNL     1       7.620   3.679   1.019  1.00  0.00           O  
HETATM   22  O3  UNL     1       0.711   1.232   0.101  1.00  0.00           O  
HETATM   23  O4  UNL     1       0.821   2.153  -0.821  1.00  0.00           O  
HETATM   24  C20 UNL     1      -3.367  -2.051  -1.371  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.474  -0.983  -1.452  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.936  -1.284  -0.015  1.00  0.00           C  
HETATM   27  O5  UNL     1      -5.053  -2.661  -0.112  1.00  0.00           O  
HETATM   28  O6  UNL     1      -4.167  -3.112  -0.934  1.00  0.00           O  
HETATM   29  H1  UNL     1      -7.670   1.603   0.369  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.848   1.221  -1.162  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.472   2.887  -0.899  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.762   3.520   0.424  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.878   2.305  -0.494  1.00  0.00           H  
HETATM   34  H6  UNL     1      -6.329   1.990   2.263  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.631   0.466   2.816  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.380   1.054   0.016  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.586   0.633   1.522  1.00  0.00           H  
HETATM   38  H10 UNL     1      -3.636  -1.483   1.728  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.178  -2.464   0.322  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.601   0.293  -0.997  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.027  -1.874   0.359  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.092   0.050  -1.573  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.963   0.091   0.221  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.813  -0.765   1.263  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.691  -2.782  -0.225  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.711  -3.282  -1.323  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.873  -1.368  -2.333  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.483  -0.289  -0.980  1.00  0.00           H  
HETATM   49  H21 UNL     1       6.310  -2.809  -0.901  1.00  0.00           H  
HETATM   50  H22 UNL     1       7.518  -1.615   0.711  1.00  0.00           H  
HETATM   51  H23 UNL     1       6.144   0.073   1.968  1.00  0.00           H  
HETATM   52  H24 UNL     1       5.257   0.547   0.490  1.00  0.00           H  
HETATM   53  H25 UNL     1       7.361   1.365  -0.533  1.00  0.00           H  
HETATM   54  H26 UNL     1       8.229   0.951   1.051  1.00  0.00           H  
HETATM   55  H27 UNL     1       7.822   4.180   0.160  1.00  0.00           H  
HETATM   56  H28 UNL     1       0.656   1.755  -1.710  1.00  0.00           H  
HETATM   57  H29 UNL     1      -2.833  -2.203  -2.269  1.00  0.00           H  
HETATM   58  H30 UNL     1      -4.086   0.017  -1.582  1.00  0.00           H  
HETATM   59  H31 UNL     1      -5.251  -1.285  -2.187  1.00  0.00           H  
HETATM   60  H32 UNL     1      -5.796  -0.744   0.291  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4    4   34
CONECT    4    5   35
CONECT    5    6   36   37
CONECT    6    7   26   38
CONECT    7    8   24   39
CONECT    8    9    9   40
CONECT    9   10   41
CONECT   10   11   22   42
CONECT   11   12   43   44
CONECT   12   13   13   45
CONECT   13   14   46
CONECT   14   15   47   48
CONECT   15   16   16   49
CONECT   16   17   50
CONECT   17   18   51   52
CONECT   18   19   53   54
CONECT   19   20   20   21
CONECT   21   55
CONECT   22   23
CONECT   23   56
CONECT   24   25   28   57
CONECT   25   26   58   59
CONECT   26   27   60
CONECT   27   28
END

HMDB0062274
     RDKit          3D
10-Hydroperoxy-H4-neuroprostane
 60 61  0  0  0  0  0  0  0  0999 V2000
   -6.9945    2.0228   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508    2.4086    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5581    1.7559    1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228    0.9160    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    0.5167    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518   -0.9957    0.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6094   -1.5638   -0.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4983   -0.6580   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -0.9450   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -0.0261   -0.4770 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1447   -0.6087    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -1.9552   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -2.2586   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674   -1.3198   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170   -1.7964   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -1.1253    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    0.1915    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    1.2346    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    2.5503    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    2.6457    1.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6199    3.6792    1.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    1.2323    0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    2.1527   -0.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674   -2.0506   -1.3707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4741   -0.9827   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   -1.2844   -0.0150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0526   -2.6612   -0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   -3.1117   -0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6697    1.6032    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8480    1.2206   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4723    2.8866   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    3.5201    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    2.3053   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3295    1.9900    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    0.4657    2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    1.0538    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    0.6325    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -1.4831    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -2.4636    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007    0.2926   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -1.8740    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    0.0499   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.0908    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131   -0.7653    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -2.7821   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -3.2816   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -1.3680   -2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -0.2893   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -2.8094   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176   -1.6147    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441    0.0729    1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570    0.5469    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608    1.3651   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2294    0.9514    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8222    4.1801    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    1.7553   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328   -2.2027   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862    0.0172   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507   -1.2852   -2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7963   -0.7441    0.2912 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 10 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26  6  1  0
 28 24  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  1
  7 39  1  1
  8 40  1  0
  9 41  1  0
 10 42  1  6
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  6
 25 58  1  0
 25 59  1  0
 26 60  1  1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-H4-NeuroP	HMDB

Chemical Formula

C₂₂H₃₂O₆

Average Molecular Weight

392.492

Monoisotopic Molecular Weight

392.21988875

IUPAC Name

(4Z,7Z,10S,11E)-10-hydroperoxy-12-[(1R,4S,5S,6R)-6-[(2Z)-pent-2-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]dodeca-4,7,11-trienoic acid

Traditional Name

(4Z,7Z,10S,11E)-10-hydroperoxy-12-[(1R,4S,5S,6R)-6-[(2Z)-pent-2-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]dodeca-4,7,11-trienoic acid

CAS Registry Number

Not Available

SMILES

CC\C=C/C[C@H]1[C@H]2C[C@H](OO2)[C@H]1\C=C\[C@H](C\C=C/C\C=C/CCC(O)=O)OO

InChI Identifier

InChI=1S/C22H32O6/c1-2-3-8-12-18-19(21-16-20(18)27-28-21)15-14-17(26-25)11-9-6-4-5-7-10-13-22(23)24/h3,5-9,14-15,17-21,25H,2,4,10-13,16H2,1H3,(H,23,24)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1

InChI Key

QMVMCSYNPSQOII-CQZHOLLOSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Long-chain fatty acid
Hydroperoxy fatty acid
Heterocyclic fatty acid
Fatty acid
Unsaturated fatty acid
Ortho-dioxane
Allylic hydroperoxide
Ortho-dioxolane
Dialkyl peroxide
Hydroperoxide
Alkyl hydroperoxide
Oxacycle
Organoheterocyclic compound
Peroxol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0062274)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.86	ALOGPS
logP	4.57	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.82	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	110.83 m³·mol⁻¹	ChemAxon
Polarizability	42.61 Å³	ChemAxon
Number of Rings	2	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]+	191.897	30932474
DeepCCS	[M-H]-	189.502	30932474
DeepCCS	[M-2H]-	222.641	30932474
DeepCCS	[M+Na]+	197.772	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-Hydroperoxy-H4-neuroprostane	CC\C=C/C[C@H]1[C@H]2C[C@H](OO2)[C@H]1\C=C\[C@H](C\C=C/C\C=C/CCC(O)=O)OO	4523.8	Standard polar	33892256
10-Hydroperoxy-H4-neuroprostane	CC\C=C/C[C@H]1[C@H]2C[C@H](OO2)[C@H]1\C=C\[C@H](C\C=C/C\C=C/CCC(O)=O)OO	2642.2	Standard non polar	33892256
10-Hydroperoxy-H4-neuroprostane	CC\C=C/C[C@H]1[C@H]2C[C@H](OO2)[C@H]1\C=C\[C@H](C\C=C/C\C=C/CCC(O)=O)OO	3017.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10-Hydroperoxy-H4-neuroprostane,1TMS,isomer #1	CC/C=C\C[C@@H]1[C@H](/C=C/[C@H](C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)OO)[C@@H]2C[C@H]1OO2	2993.8	Semi standard non polar	33892256
10-Hydroperoxy-H4-neuroprostane,1TBDMS,isomer #1	CC/C=C\C[C@@H]1[C@H](/C=C/[C@H](C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)OO)[C@@H]2C[C@H]1OO2	3225.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroperoxy-H4-neuroprostane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroperoxy-H4-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 - 10-Hydroperoxy-H4-neuroprostane 10V, Positive-QTOF	splash10-004i-0109000000-11e6e9000454a61f1a34	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroperoxy-H4-neuroprostane 20V, Positive-QTOF	splash10-056r-3419000000-5d4e60041c37264cf3c1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroperoxy-H4-neuroprostane 40V, Positive-QTOF	splash10-0f9f-9510000000-f121109499c79d9ef47f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroperoxy-H4-neuroprostane 10V, Negative-QTOF	splash10-0006-0109000000-ae5b1c97d9c251efd390	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroperoxy-H4-neuroprostane 20V, Negative-QTOF	splash10-006x-0319000000-e516b815dad6814eb71e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroperoxy-H4-neuroprostane 40V, Negative-QTOF	splash10-0a4i-9425000000-eba40138c2324e55c236	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroperoxy-H4-neuroprostane 10V, Negative-QTOF	splash10-0006-0009000000-13b1cf49c4f10e631018	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroperoxy-H4-neuroprostane 20V, Negative-QTOF	splash10-0abc-0009000000-79fb9a7f069c80e16e1b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroperoxy-H4-neuroprostane 40V, Negative-QTOF	splash10-0abd-1319000000-86cc5786e7e350119eeb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroperoxy-H4-neuroprostane 10V, Positive-QTOF	splash10-052f-0019000000-dba9ba87a2b4aab294e7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroperoxy-H4-neuroprostane 20V, Positive-QTOF	splash10-05cv-4129000000-6a250546f57448ca418d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroperoxy-H4-neuroprostane 40V, Positive-QTOF	splash10-002f-9052000000-afe3e051cac63c4b8699	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134819271

PDB ID

Not Available

ChEBI ID

185511

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 10-Hydroperoxy-H4-neuroprostane (HMDB0062274)

MOL for HMDB0062274 (10-Hydroperoxy-H4-neuroprostane)

3D MOL for HMDB0062274 (10-Hydroperoxy-H4-neuroprostane)

3D SDF for HMDB0062274 (10-Hydroperoxy-H4-neuroprostane)

3D-SDF for HMDB0062274 (10-Hydroperoxy-H4-neuroprostane)

PDB for HMDB0062274 (10-Hydroperoxy-H4-neuroprostane)

3D PDB for HMDB0062274 (10-Hydroperoxy-H4-neuroprostane)

SMILES for HMDB0062274 (10-Hydroperoxy-H4-neuroprostane)

INCHI for HMDB0062274 (10-Hydroperoxy-H4-neuroprostane)

Structure for HMDB0062274 (10-Hydroperoxy-H4-neuroprostane)

3D Structure for HMDB0062274 (10-Hydroperoxy-H4-neuroprostane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra