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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-16 03:41:33 UTC

Update Date

2021-09-14 14:58:36 UTC

HMDB ID

HMDB0062282

Secondary Accession Numbers

HMDB62282

Metabolite Identification

Common Name

11-Hydroperoxy-H4-neuroprostane

Description

11-Hydroperoxy-H4-neuroprostane, also known as 11-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. 11-Hydroperoxy-H4-neuroprostane is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Within the cell, 11-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

                                          
  Mrv1652306281817292D          

 28 29  0  0  1  0            999 V2000
    8.7864   -8.7836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3015   -9.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7864  -10.1183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2852   -8.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708   -9.0386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5708   -9.8633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2894  -10.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0019   -8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0327  -10.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027   -9.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7222   -8.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7259   -7.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379   -9.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1557  -10.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4466   -9.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9843  -10.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060   -9.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7248  -10.2721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7274  -11.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4463  -11.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4078  -10.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6987   -9.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2364  -10.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6599  -10.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9508   -9.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4885  -10.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2028   -9.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9204  -10.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  1  0  0  0
  6  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 16 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 15  1  0  0  0  0
 23 21  2  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 26 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0062282
     RDKit          3D
11-Hydroperoxy-H4-neuroprostane
 60 61  0  0  0  0  0  0  0  0999 V2000
    9.3186    2.3021   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6001    1.0892    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009    0.3028   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    0.0588   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338    0.5854    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -0.5354    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -0.7043    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    0.1577    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -0.6093   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -0.7173   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -0.1146    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    0.9159   -0.0711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0566    0.2583   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117   -0.5801   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -1.2054   -1.4418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3901   -0.9175   -1.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8951   -0.2000   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    1.1733    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    1.6390    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6849    1.1712    2.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1705    2.5130    1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298   -2.2992   -1.3628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0215   -3.0418   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658   -2.7215   -1.4268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4597   -3.1556   -2.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093   -2.8473   -2.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865    1.5845    0.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.8532    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945    3.1299   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321    2.6615    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7388    2.0246   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4405    0.5148    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9521    1.4915    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6545   -0.1309   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539   -0.5435   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445    1.1851   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    1.2726    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431   -1.2524    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -1.5964    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    0.9015   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    0.7742    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -1.0743   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -1.2915   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456   -0.9732    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    0.1978    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    1.6316   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    0.4183   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -0.7733    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -0.9341   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944   -0.3508   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8088   -0.7709    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0207   -0.1132   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    1.2333    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6180    1.9010   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8427    2.4035    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0383   -2.3582   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012   -2.5668    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -4.1218   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316   -3.1479   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    3.3027    1.7551 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 27  1  0
 27 28  1  0
 24 15  1  0
 26 22  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  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  6
 13 47  1  0
 14 48  1  0
 15 49  1  6
 16 50  1  6
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 21 55  1  0
 22 56  1  1
 23 57  1  0
 23 58  1  0
 24 59  1  1
 28 60  1  0
M  END

                                          
  Mrv1652306281817292D          

 28 29  0  0  1  0            999 V2000
    8.7864   -8.7836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3015   -9.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7864  -10.1183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2852   -8.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708   -9.0386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5708   -9.8633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2894  -10.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0019   -8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0327  -10.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027   -9.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7222   -8.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7259   -7.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379   -9.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1557  -10.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4466   -9.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9843  -10.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060   -9.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7248  -10.2721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7274  -11.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4463  -11.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4078  -10.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6987   -9.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2364  -10.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6599  -10.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9508   -9.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4885  -10.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2028   -9.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9204  -10.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  1  0  0  0
  6  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 16 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 15  1  0  0  0  0
 23 21  2  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 26 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062282

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O6/c1-2-3-4-5-6-7-8-9-10-11-17(26-25)12-13-18-19(14-15-22(23)24)21-16-20(18)27-28-21/h3-4,6-7,9-10,12-13,17-21,25H,2,5,8,11,14-16H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12+/t17-,18+,19-,20+,21-/m0/s1

> <INCHI_KEY>
KTZHAQYYTVLGSR-GUGPZQRGSA-N

> <FORMULA>
C22H32O6

> <MOLECULAR_WEIGHT>
392.492

> <EXACT_MASS>
392.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.58316920334889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R,4S,5S,6R)-6-[(1E,3S,5Z,8Z,11Z)-3-hydroperoxytetradeca-1,5,8,11-tetraen-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]propanoic acid

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.571556979999999

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.71111786921773

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.105305191810578

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237357048712362

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
110.82730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,4S,5S,6R)-6-[(1E,3S,5Z,8Z,11Z)-3-hydroperoxytetradeca-1,5,8,11-tetraen-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062282
     RDKit          3D
11-Hydroperoxy-H4-neuroprostane
 60 61  0  0  0  0  0  0  0  0999 V2000
    9.3186    2.3021   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6001    1.0892    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009    0.3028   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    0.0588   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338    0.5854    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -0.5354    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -0.7043    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    0.1577    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -0.6093   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -0.7173   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -0.1146    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    0.9159   -0.0711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0566    0.2583   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117   -0.5801   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -1.2054   -1.4418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3901   -0.9175   -1.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8951   -0.2000   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    1.1733    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    1.6390    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6849    1.1712    2.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1705    2.5130    1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298   -2.2992   -1.3628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0215   -3.0418   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658   -2.7215   -1.4268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4597   -3.1556   -2.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093   -2.8473   -2.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865    1.5845    0.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.8532    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945    3.1299   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321    2.6615    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7388    2.0246   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4405    0.5148    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9521    1.4915    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6545   -0.1309   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539   -0.5435   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445    1.1851   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    1.2726    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431   -1.2524    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -1.5964    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    0.9015   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    0.7742    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -1.0743   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -1.2915   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456   -0.9732    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    0.1978    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    1.6316   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    0.4183   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -0.7733    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -0.9341   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944   -0.3508   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8088   -0.7709    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0207   -0.1132   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    1.2333    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6180    1.9010   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8427    2.4035    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0383   -2.3582   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012   -2.5668    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -4.1218   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316   -3.1479   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    3.3027    1.7551 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 27  1  0
 27 28  1  0
 24 15  1  0
 26 22  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  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  6
 13 47  1  0
 14 48  1  0
 15 49  1  6
 16 50  1  6
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 21 55  1  0
 22 56  1  1
 23 57  1  0
 23 58  1  0
 24 59  1  1
 28 60  1  0
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      16.401 -16.396   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.496 -17.642   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.401 -18.887   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.199 -16.102   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.866 -16.872   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.866 -18.411   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.207 -19.182   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.937 -15.920   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      14.994 -19.514   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      20.538 -16.876   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.881 -16.108   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.888 -14.562   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      23.217 -16.888   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      24.557 -19.175   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.234 -18.401   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.104 -19.173   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.545 -18.405   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.886 -19.174   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.891 -20.721   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      23.233 -21.490   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      28.761 -19.177   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.438 -18.403   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.308 -19.175   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.965 -19.179   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.641 -18.405   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.512 -19.177   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.845 -18.407   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.185 -19.180   0.000  0.00  0.00           C+0
CONECT    1    2    5    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    6    9                                                  
CONECT    4    5   10                                                       
CONECT    5    1    6    4                                                  
CONECT    6    3    5    7                                                  
CONECT    7    6   17                                                       
CONECT    8    1    9                                                       
CONECT    9    3    8                                                       
CONECT   10    4   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   16   15                                                       
CONECT   15   14   18                                                       
CONECT   16   14   22                                                       
CONECT   17    7   18                                                       
CONECT   18   17   19   15                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   23   22                                                       
CONECT   22   21   16                                                       
CONECT   23   21   25                                                       
CONECT   24   26   25                                                       
CONECT   25   24   23                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0062282
HETATM    1  C1  UNL     1       9.319   2.302  -0.132  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.600   1.089   0.501  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.001   0.303  -0.584  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.730   0.059  -0.708  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.734   0.585   0.290  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.023  -0.535   0.936  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.739  -0.704   0.895  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.757   0.158   0.217  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.975  -0.609  -0.809  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.674  -0.717  -0.677  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.064  -0.115   0.450  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.082   0.916  -0.071  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.057   0.258  -0.984  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.012  -0.580  -0.524  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.946  -1.205  -1.442  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.390  -0.917  -1.310  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.895  -0.200  -0.129  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.408   1.173   0.133  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.121   1.639   1.389  1.00  0.00           C  
HETATM   20  O1  UNL     1      -5.685   1.171   2.479  1.00  0.00           O  
HETATM   21  O2  UNL     1      -7.171   2.513   1.336  1.00  0.00           O  
HETATM   22  C20 UNL     1      -6.030  -2.299  -1.363  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.021  -3.042  -0.464  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.866  -2.722  -1.427  1.00  0.00           C  
HETATM   25  O3  UNL     1      -4.460  -3.156  -2.609  1.00  0.00           O  
HETATM   26  O4  UNL     1      -5.709  -2.847  -2.579  1.00  0.00           O  
HETATM   27  O5  UNL     1      -1.687   1.585   0.965  1.00  0.00           O  
HETATM   28  O6  UNL     1      -1.396   2.853   0.915  1.00  0.00           O  
HETATM   29  H1  UNL     1       8.594   3.130  -0.299  1.00  0.00           H  
HETATM   30  H2  UNL     1      10.132   2.661   0.529  1.00  0.00           H  
HETATM   31  H3  UNL     1       9.739   2.025  -1.104  1.00  0.00           H  
HETATM   32  H4  UNL     1       9.440   0.515   0.999  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.952   1.492   1.267  1.00  0.00           H  
HETATM   34  H6  UNL     1       8.655  -0.131  -1.375  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.354  -0.544  -1.554  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.044   1.185  -0.310  1.00  0.00           H  
HETATM   37  H9  UNL     1       6.184   1.273   1.018  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.643  -1.252   1.476  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.346  -1.596   1.430  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.333   0.901  -0.419  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.163   0.774   0.878  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.502  -1.074  -1.664  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.109  -1.291  -1.453  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.746  -0.973   0.827  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.482   0.198   1.312  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.497   1.632  -0.689  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.049   0.418  -2.056  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.058  -0.773   0.545  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.661  -0.934  -2.508  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.794  -0.351  -2.216  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.809  -0.771   0.827  1.00  0.00           H  
HETATM   52  H24 UNL     1      -7.021  -0.113  -0.265  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.340   1.233   0.383  1.00  0.00           H  
HETATM   54  H26 UNL     1      -5.618   1.901  -0.677  1.00  0.00           H  
HETATM   55  H27 UNL     1      -7.843   2.404   0.582  1.00  0.00           H  
HETATM   56  H28 UNL     1      -7.038  -2.358  -1.030  1.00  0.00           H  
HETATM   57  H29 UNL     1      -4.901  -2.567   0.503  1.00  0.00           H  
HETATM   58  H30 UNL     1      -5.217  -4.122  -0.449  1.00  0.00           H  
HETATM   59  H31 UNL     1      -2.932  -3.148  -1.170  1.00  0.00           H  
HETATM   60  H32 UNL     1      -1.702   3.303   1.755  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    7   38
CONECT    7    8   39
CONECT    8    9   40   41
CONECT    9   10   10   42
CONECT   10   11   43
CONECT   11   12   44   45
CONECT   12   13   27   46
CONECT   13   14   14   47
CONECT   14   15   48
CONECT   15   16   24   49
CONECT   16   17   22   50
CONECT   17   18   51   52
CONECT   18   19   53   54
CONECT   19   20   20   21
CONECT   21   55
CONECT   22   23   26   56
CONECT   23   24   57   58
CONECT   24   25   59
CONECT   25   26
CONECT   27   28
CONECT   28   60
END

HMDB0062282
     RDKit          3D
11-Hydroperoxy-H4-neuroprostane
 60 61  0  0  0  0  0  0  0  0999 V2000
    9.3186    2.3021   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6001    1.0892    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009    0.3028   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    0.0588   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338    0.5854    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -0.5354    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -0.7043    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    0.1577    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -0.6093   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -0.7173   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -0.1146    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    0.9159   -0.0711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0566    0.2583   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117   -0.5801   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -1.2054   -1.4418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3901   -0.9175   -1.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8951   -0.2000   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    1.1733    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    1.6390    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6849    1.1712    2.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1705    2.5130    1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298   -2.2992   -1.3628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0215   -3.0418   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658   -2.7215   -1.4268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4597   -3.1556   -2.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093   -2.8473   -2.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865    1.5845    0.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.8532    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945    3.1299   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321    2.6615    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7388    2.0246   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4405    0.5148    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9521    1.4915    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6545   -0.1309   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539   -0.5435   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445    1.1851   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    1.2726    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431   -1.2524    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -1.5964    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    0.9015   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    0.7742    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -1.0743   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -1.2915   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456   -0.9732    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    0.1978    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    1.6316   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    0.4183   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -0.7733    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -0.9341   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944   -0.3508   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8088   -0.7709    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0207   -0.1132   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    1.2333    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6180    1.9010   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8427    2.4035    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0383   -2.3582   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012   -2.5668    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -4.1218   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316   -3.1479   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    3.3027    1.7551 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  2  0
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 26 22  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  0
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  8 40  1  0
  8 41  1  0
  9 42  1  0
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 15 49  1  6
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 18 54  1  0
 21 55  1  0
 22 56  1  1
 23 57  1  0
 23 58  1  0
 24 59  1  1
 28 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-H4-NeuroP	HMDB

Chemical Formula

C₂₂H₃₂O₆

Average Molecular Weight

392.492

Monoisotopic Molecular Weight

392.21988875

IUPAC Name

3-[(1R,4S,5S,6R)-6-[(1E,3S,5Z,8Z,11Z)-3-hydroperoxytetradeca-1,5,8,11-tetraen-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]propanoic acid

Traditional Name

3-[(1R,4S,5S,6R)-6-[(1E,3S,5Z,8Z,11Z)-3-hydroperoxytetradeca-1,5,8,11-tetraen-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H32O6/c1-2-3-4-5-6-7-8-9-10-11-17(26-25)12-13-18-19(14-15-22(23)24)21-16-20(18)27-28-21/h3-4,6-7,9-10,12-13,17-21,25H,2,5,8,11,14-16H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12+/t17-,18+,19-,20+,21-/m0/s1

InChI Key

KTZHAQYYTVLGSR-GUGPZQRGSA-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
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: HMDB0062282)

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	4.8	ALOGPS
logP	4.57	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.11	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	42.58 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]+	195.086	30932474
DeepCCS	[M-H]-	192.691	30932474
DeepCCS	[M-2H]-	225.574	30932474
DeepCCS	[M+Na]+	201.223	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-Hydroperoxy-H4-neuroprostane	CC\C=C/C\C=C/C\C=C/C[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@H]1CCC(O)=O	4483.1	Standard polar	33892256
11-Hydroperoxy-H4-neuroprostane	CC\C=C/C\C=C/C\C=C/C[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@H]1CCC(O)=O	2631.7	Standard non polar	33892256
11-Hydroperoxy-H4-neuroprostane	CC\C=C/C\C=C/C\C=C/C[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@H]1CCC(O)=O	3011.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-Hydroperoxy-H4-neuroprostane,1TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@@H]1[C@H](CCC(=O)O[Si](C)(C)C)[C@@H]2C[C@H]1OO2)OO	2991.4	Semi standard non polar	33892256
11-Hydroperoxy-H4-neuroprostane,1TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@@H]1[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@H]1OO2)OO	3228.6	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 - 11-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 - 11-Hydroperoxy-H4-neuroprostane 10V, Positive-QTOF	splash10-004i-0109000000-5de07a237d76aef127ce	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroperoxy-H4-neuroprostane 20V, Positive-QTOF	splash10-05c2-4529000000-c0852e48eb0a21fda368	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroperoxy-H4-neuroprostane 40V, Positive-QTOF	splash10-001a-9840000000-7e1ef75d62413b777da4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroperoxy-H4-neuroprostane 10V, Negative-QTOF	splash10-0006-0109000000-ad410d1d6d577aeb5f4a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroperoxy-H4-neuroprostane 20V, Negative-QTOF	splash10-006y-1319000000-3f30b46c56a57eb598d3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroperoxy-H4-neuroprostane 40V, Negative-QTOF	splash10-0a4i-9525000000-c7fc938864b375255fb2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroperoxy-H4-neuroprostane 10V, Negative-QTOF	splash10-0006-0009000000-fac8889007a37da1e330	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroperoxy-H4-neuroprostane 20V, Negative-QTOF	splash10-0a4i-1009000000-ad241a977ea0fc8cded6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroperoxy-H4-neuroprostane 40V, Negative-QTOF	splash10-0006-8479000000-aafe1da67c079151b405	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroperoxy-H4-neuroprostane 10V, Positive-QTOF	splash10-002f-1019000000-9f4abdb0dab6ec95e301	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroperoxy-H4-neuroprostane 20V, Positive-QTOF	splash10-05ox-7439000000-6098c809dbc997d204d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroperoxy-H4-neuroprostane 40V, Positive-QTOF	splash10-05r3-9220000000-1aeefc47b33a92560fa5	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

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

134819272

PDB ID

Not Available

ChEBI ID

187424

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 11-Hydroperoxy-H4-neuroprostane (HMDB0062282)

MOL for HMDB0062282 (11-Hydroperoxy-H4-neuroprostane)

3D MOL for HMDB0062282 (11-Hydroperoxy-H4-neuroprostane)

3D SDF for HMDB0062282 (11-Hydroperoxy-H4-neuroprostane)

3D-SDF for HMDB0062282 (11-Hydroperoxy-H4-neuroprostane)

PDB for HMDB0062282 (11-Hydroperoxy-H4-neuroprostane)

3D PDB for HMDB0062282 (11-Hydroperoxy-H4-neuroprostane)

SMILES for HMDB0062282 (11-Hydroperoxy-H4-neuroprostane)

INCHI for HMDB0062282 (11-Hydroperoxy-H4-neuroprostane)

Structure for HMDB0062282 (11-Hydroperoxy-H4-neuroprostane)

3D Structure for HMDB0062282 (11-Hydroperoxy-H4-neuroprostane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra