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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:07:08 UTC

Update Date

2022-03-07 02:51:27 UTC

HMDB ID

HMDB0012777

Secondary Accession Numbers

HMDB12777

Metabolite Identification

Common Name

4-Hydroxy-D4-neuroprostane

Description

4-Hydroxy-D4-neuroprostane, also known as 4-D4-NeuroP or 4H-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. 4-Hydroxy-D4-neuroprostane is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Within the cell, 4-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

                                                            
  Mrv1652306291817362D          

 27 27  0  0  1  0            999 V2000
   10.4845  -11.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8171  -12.3277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0719  -13.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970  -13.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5747  -12.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8687  -11.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3997  -12.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8169  -12.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1109  -11.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6419  -12.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0592  -12.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3531  -11.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8842  -12.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5954  -11.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3099  -12.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1519  -12.3277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4845  -11.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820  -13.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0325  -12.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7700  -10.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7700   -9.7800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0556   -9.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4845   -9.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411   -9.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266   -9.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122   -9.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266   -8.5427    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
 13 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
  4 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 21 23  1  6  0  0  0
  2 19  1  6  0  0  0
  4 18  2  0  0  0  0
 16  6  1  1  0  0  0
M  END

HMDB0012777
     RDKit          3D
4-Hydroxy-D4-neuroprostane
 59 59  0  0  0  0  0  0  0  0999 V2000
   -9.1221    1.3225    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038    0.6594   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1428    1.5985   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834    1.3546   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451    0.1252    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    0.5417    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945    0.2914    1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105   -0.4187    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    0.4198    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    0.1321    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -1.1056    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -2.0514   -0.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2782   -2.4984   -1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -3.0826   -1.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -2.1287   -2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -1.1036   -2.1534 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1289   -1.1583   -2.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -1.5686   -0.7629 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1302   -0.6124    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829   -0.9054    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466    0.0236    1.1349 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4897   -0.4570    2.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693    0.0921    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5854    0.9787    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1928    2.3970    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.8421    0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749    3.2728    1.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6048    2.2136    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5129    1.6096    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9231    0.6078    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9038    0.5446   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9233   -0.3204    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4887    2.5639   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609    2.1081   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -0.5413    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -0.4792   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502    1.0738    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987    0.6441    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -1.3674    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -0.7576   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879    1.3691   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    0.8634   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -0.7673    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -1.6484    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -2.9364    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -1.7528   -3.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -3.0316   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -0.0753   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -0.2553   -2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -2.4810   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    0.3623    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873   -1.8646    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    1.0222    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.7941    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.9595    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479    0.3930   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9623    0.5866    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    0.9636    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623    4.1457    1.3194 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 18 12  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  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  1
 15 46  1  0
 15 47  1  0
 16 48  1  1
 17 49  1  0
 18 50  1  6
 19 51  1  0
 20 52  1  0
 21 53  1  1
 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

                                                            
  Mrv1652306291817362D          

 27 27  0  0  1  0            999 V2000
   10.4845  -11.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8171  -12.3277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0719  -13.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970  -13.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5747  -12.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8687  -11.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3997  -12.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8169  -12.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1109  -11.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6419  -12.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0592  -12.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3531  -11.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8842  -12.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5954  -11.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3099  -12.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1519  -12.3277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4845  -11.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820  -13.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0325  -12.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7700  -10.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7700   -9.7800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0556   -9.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4845   -9.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411   -9.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266   -9.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122   -9.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266   -8.5427    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
 13 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
  4 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 21 23  1  6  0  0  0
  2 19  1  6  0  0  0
  4 18  2  0  0  0  0
 16  6  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0012777

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-19,21,23,25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17-,18-,19+,21+/m1/s1

> <INCHI_KEY>
IDXBOXWUWDDSSX-JNQRMAMISA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.493

> <EXACT_MASS>
376.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.01032075823642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,5E)-4-hydroxy-6-[(1S,2R,5S)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl]cyclopentyl]hex-5-enoic acid

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.3905641536666664

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.477847543202394

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3019004202438085

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8512602191502445

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
110.8703

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5E)-4-hydroxy-6-[(1S,2R,5S)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl]cyclopentyl]hex-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012777
     RDKit          3D
4-Hydroxy-D4-neuroprostane
 59 59  0  0  0  0  0  0  0  0999 V2000
   -9.1221    1.3225    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038    0.6594   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1428    1.5985   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834    1.3546   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451    0.1252    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    0.5417    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945    0.2914    1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105   -0.4187    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    0.4198    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    0.1321    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -1.1056    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -2.0514   -0.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2782   -2.4984   -1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -3.0826   -1.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -2.1287   -2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -1.1036   -2.1534 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1289   -1.1583   -2.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -1.5686   -0.7629 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1302   -0.6124    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829   -0.9054    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466    0.0236    1.1349 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4897   -0.4570    2.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693    0.0921    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5854    0.9787    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1928    2.3970    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.8421    0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749    3.2728    1.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6048    2.2136    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5129    1.6096    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9231    0.6078    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9038    0.5446   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9233   -0.3204    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4887    2.5639   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609    2.1081   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -0.5413    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -0.4792   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502    1.0738    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987    0.6441    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -1.3674    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -0.7576   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879    1.3691   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    0.8634   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -0.7673    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -1.6484    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -2.9364    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -1.7528   -3.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -3.0316   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -0.0753   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -0.2553   -2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -2.4810   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    0.3623    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873   -1.8646    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    1.0222    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.7941    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.9595    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479    0.3930   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9623    0.5866    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    0.9636    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623    4.1457    1.3194 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 18 12  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  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  1
 15 46  1  0
 15 47  1  0
 16 48  1  1
 17 49  1  0
 18 50  1  6
 19 51  1  0
 20 52  1  0
 21 53  1  1
 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                                 29-JUN-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-18         0                                  
HETATM    1  C   UNK     0      19.571 -22.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.325 -23.012   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.801 -24.476   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.341 -24.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.473 -23.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.155 -22.249   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.013 -23.018   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.658 -23.022   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.340 -22.251   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.198 -23.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.844 -23.024   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.526 -22.253   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.384 -23.022   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.711 -22.255   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.045 -23.025   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.817 -23.012   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.571 -20.566   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.246 -25.722   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      16.861 -22.536   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.237 -19.796   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.237 -18.256   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.904 -17.486   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.571 -17.486   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.570 -18.256   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.236 -17.486   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.903 -18.256   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      14.236 -15.946   0.000  0.00  0.00           O+0
CONECT    1    2   16   17                                                  
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3   16   18                                                  
CONECT    5    7    6                                                       
CONECT    6    5   16                                                       
CONECT    7    5    9                                                       
CONECT    8   10    9                                                       
CONECT    9    8    7                                                       
CONECT   10    8   12                                                       
CONECT   11   13   12                                                       
CONECT   12   11   10                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    1    4    6                                                  
CONECT   17    1   20                                                       
CONECT   18    4                                                            
CONECT   19    2                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   24                                                       
CONECT   23   21                                                            
CONECT   24   22   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    HMDB0012777
HETATM    1  C1  UNL     1      -9.122   1.322   0.994  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.204   0.659  -0.058  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.143   1.599  -0.451  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.883   1.355  -0.283  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.345   0.125   0.316  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.563   0.542   1.501  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.295   0.291   1.607  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.511  -0.419   0.581  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.396   0.420   0.057  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.124   0.132   0.116  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.331  -1.106   0.736  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.078  -2.051  -0.160  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.278  -2.498  -1.337  1.00  0.00           C  
HETATM   14  O1  UNL     1      -0.781  -3.083  -1.244  1.00  0.00           O  
HETATM   15  C14 UNL     1       0.959  -2.129  -2.592  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.958  -1.104  -2.153  1.00  0.00           C  
HETATM   17  O2  UNL     1       3.129  -1.158  -2.940  1.00  0.00           O  
HETATM   18  C16 UNL     1       2.331  -1.569  -0.763  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.130  -0.612   0.002  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.383  -0.905   0.357  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.247   0.024   1.135  1.00  0.00           C  
HETATM   22  O3  UNL     1       5.490  -0.457   2.421  1.00  0.00           O  
HETATM   23  C20 UNL     1       6.569   0.092   0.415  1.00  0.00           C  
HETATM   24  C21 UNL     1       7.585   0.979   1.042  1.00  0.00           C  
HETATM   25  C22 UNL     1       7.193   2.397   1.135  1.00  0.00           C  
HETATM   26  O4  UNL     1       6.120   2.842   0.702  1.00  0.00           O  
HETATM   27  O5  UNL     1       8.075   3.273   1.740  1.00  0.00           O  
HETATM   28  H1  UNL     1      -9.605   2.214   0.549  1.00  0.00           H  
HETATM   29  H2  UNL     1      -8.513   1.610   1.857  1.00  0.00           H  
HETATM   30  H3  UNL     1      -9.923   0.608   1.264  1.00  0.00           H  
HETATM   31  H4  UNL     1      -8.904   0.545  -0.954  1.00  0.00           H  
HETATM   32  H5  UNL     1      -7.923  -0.320   0.294  1.00  0.00           H  
HETATM   33  H6  UNL     1      -7.489   2.564  -0.916  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.161   2.108  -0.605  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.191  -0.541   0.680  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.837  -0.479  -0.427  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.150   1.074   2.268  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.799   0.644   2.533  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.181  -1.367   1.057  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.064  -0.758  -0.310  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.688   1.369  -0.422  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.567   0.863  -0.316  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.148  -0.767   1.482  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.347  -1.648   1.379  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.326  -2.936   0.498  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.264  -1.753  -3.371  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.513  -3.032  -2.953  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.613  -0.075  -2.219  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.579  -0.255  -2.929  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.978  -2.481  -0.940  1.00  0.00           H  
HETATM   51  H24 UNL     1       2.789   0.362   0.327  1.00  0.00           H  
HETATM   52  H25 UNL     1       4.787  -1.865   0.065  1.00  0.00           H  
HETATM   53  H26 UNL     1       4.836   1.022   1.230  1.00  0.00           H  
HETATM   54  H27 UNL     1       4.652  -0.794   2.775  1.00  0.00           H  
HETATM   55  H28 UNL     1       6.970  -0.959   0.381  1.00  0.00           H  
HETATM   56  H29 UNL     1       6.448   0.393  -0.650  1.00  0.00           H  
HETATM   57  H30 UNL     1       7.962   0.587   2.012  1.00  0.00           H  
HETATM   58  H31 UNL     1       8.490   0.964   0.367  1.00  0.00           H  
HETATM   59  H32 UNL     1       8.362   4.146   1.319  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   10   41
CONECT   10   11   42
CONECT   11   12   43   44
CONECT   12   13   18   45
CONECT   13   14   14   15
CONECT   15   16   46   47
CONECT   16   17   18   48
CONECT   17   49
CONECT   18   19   50
CONECT   19   20   20   51
CONECT   20   21   52
CONECT   21   22   23   53
CONECT   22   54
CONECT   23   24   55   56
CONECT   24   25   57   58
CONECT   25   26   26   27
CONECT   27   59
END

HMDB0012777
     RDKit          3D
4-Hydroxy-D4-neuroprostane
 59 59  0  0  0  0  0  0  0  0999 V2000
   -9.1221    1.3225    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038    0.6594   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1428    1.5985   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834    1.3546   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451    0.1252    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    0.5417    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945    0.2914    1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105   -0.4187    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    0.4198    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    0.1321    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -1.1056    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -2.0514   -0.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2782   -2.4984   -1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -3.0826   -1.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -2.1287   -2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -1.1036   -2.1534 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1289   -1.1583   -2.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -1.5686   -0.7629 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1302   -0.6124    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829   -0.9054    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466    0.0236    1.1349 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4897   -0.4570    2.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693    0.0921    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5854    0.9787    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1928    2.3970    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.8421    0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749    3.2728    1.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6048    2.2136    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5129    1.6096    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9231    0.6078    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9038    0.5446   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9233   -0.3204    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4887    2.5639   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609    2.1081   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -0.5413    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -0.4792   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502    1.0738    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987    0.6441    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -1.3674    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -0.7576   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879    1.3691   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    0.8634   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -0.7673    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -1.6484    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -2.9364    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -1.7528   -3.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -3.0316   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -0.0753   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -0.2553   -2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -2.4810   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    0.3623    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873   -1.8646    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    1.0222    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.7941    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.9595    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479    0.3930   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9623    0.5866    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    0.9636    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623    4.1457    1.3194 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 18 12  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  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  1
 15 46  1  0
 15 47  1  0
 16 48  1  1
 17 49  1  0
 18 50  1  6
 19 51  1  0
 20 52  1  0
 21 53  1  1
 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
4H-D4np	HMDB
4-D4-NeuroP	HMDB

Chemical Formula

C₂₂H₃₂O₅

Average Molecular Weight

376.493

Monoisotopic Molecular Weight

376.22497413

IUPAC Name

(4S,5E)-4-hydroxy-6-[(1S,2R,5S)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl]cyclopentyl]hex-5-enoic acid

Traditional Name

(4S,5E)-4-hydroxy-6-[(1S,2R,5S)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl]cyclopentyl]hex-5-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-19,21,23,25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17-,18-,19+,21+/m1/s1

InChI Key

IDXBOXWUWDDSSX-JNQRMAMISA-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
Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
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: HMDB0012777)
Membrane (HMDB: HMDB0012777)

Source

Exogenous

Exogenous (HMDB: HMDB0012777)

Endogenous

Endogenous (HMDB: HMDB0012777)

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	0.02 g/L	ALOGPS
logP	3.62	ALOGPS
logP	3.39	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-2.9	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	42.01 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]+	198.642	30932474
DeepCCS	[M-H]-	196.246	30932474
DeepCCS	[M-2H]-	229.13	30932474
DeepCCS	[M+Na]+	204.554	30932474
AllCCS	[M+H]+	200.1	32859911
AllCCS	[M+H-H2O]+	197.5	32859911
AllCCS	[M+NH4]+	202.4	32859911
AllCCS	[M+Na]+	203.1	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
4-Hydroxy-D4-neuroprostane	CC\C=C/C\C=C/C\C=C/C[C@@H]1[C@H](\C=C\[C@@H](O)CCC(O)=O)[C@@H](O)CC1=O	4779.3	Standard polar	33892256
4-Hydroxy-D4-neuroprostane	CC\C=C/C\C=C/C\C=C/C[C@@H]1[C@H](\C=C\[C@@H](O)CCC(O)=O)[C@@H](O)CC1=O	2793.2	Standard non polar	33892256
4-Hydroxy-D4-neuroprostane	CC\C=C/C\C=C/C\C=C/C[C@@H]1[C@H](\C=C\[C@@H](O)CCC(O)=O)[C@@H](O)CC1=O	3135.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-D4-neuroprostane,1TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O)[C@H]1/C=C/[C@H](CCC(=O)O)O[Si](C)(C)C	3126.7	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,1TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O)[C@H]1/C=C/[C@@H](O)CCC(=O)O[Si](C)(C)C	3010.9	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,1TMS,isomer #3	CC/C=C\C/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)CCC(=O)O	3056.5	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,1TMS,isomer #4	CC/C=C\C/C=C\C/C=C\CC1=C(O[Si](C)(C)C)C[C@H](O)[C@H]1/C=C/[C@@H](O)CCC(=O)O	3049.7	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,1TMS,isomer #5	CC/C=C\C/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)CCC(=O)O	2978.4	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TMS,isomer #1	CC/C=C\C/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](CCC(=O)O)O[Si](C)(C)C	3047.3	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O)[C@H]1/C=C/[C@H](CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3022.2	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TMS,isomer #3	CC/C=C\C/C=C\C/C=C\CC1=C(O[Si](C)(C)C)C[C@H](O)[C@H]1/C=C/[C@H](CCC(=O)O)O[Si](C)(C)C	3065.6	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TMS,isomer #4	CC/C=C\C/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](CCC(=O)O)O[Si](C)(C)C	2981.8	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TMS,isomer #5	CC/C=C\C/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)CCC(=O)O[Si](C)(C)C	3013.0	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TMS,isomer #6	CC/C=C\C/C=C\C/C=C\CC1=C(O[Si](C)(C)C)C[C@H](O)[C@H]1/C=C/[C@@H](O)CCC(=O)O[Si](C)(C)C	3007.7	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TMS,isomer #7	CC/C=C\C/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)CCC(=O)O[Si](C)(C)C	2969.2	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TMS,isomer #8	CC/C=C\C/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)CCC(=O)O	3052.9	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TMS,isomer #9	CC/C=C\C/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)CCC(=O)O	3011.5	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,3TMS,isomer #1	CC/C=C\C/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](CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2990.6	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,3TMS,isomer #2	CC/C=C\C/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](CCC(=O)O)O[Si](C)(C)C	3031.0	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,3TMS,isomer #3	CC/C=C\C/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](CCC(=O)O)O[Si](C)(C)C	2986.7	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,3TMS,isomer #4	CC/C=C\C/C=C\C/C=C\CC1=C(O[Si](C)(C)C)C[C@H](O)[C@H]1/C=C/[C@H](CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2997.0	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,3TMS,isomer #5	CC/C=C\C/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](CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2954.7	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,3TMS,isomer #6	CC/C=C\C/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)CCC(=O)O[Si](C)(C)C	3020.6	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,3TMS,isomer #7	CC/C=C\C/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)CCC(=O)O[Si](C)(C)C	2998.2	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,4TMS,isomer #1	CC/C=C\C/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](CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3004.3	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,4TMS,isomer #1	CC/C=C\C/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](CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3021.8	Standard non polar	33892256
4-Hydroxy-D4-neuroprostane,4TMS,isomer #1	CC/C=C\C/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](CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3030.7	Standard polar	33892256
4-Hydroxy-D4-neuroprostane,4TMS,isomer #2	CC/C=C\C/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](CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2995.1	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,4TMS,isomer #2	CC/C=C\C/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](CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2816.0	Standard non polar	33892256
4-Hydroxy-D4-neuroprostane,4TMS,isomer #2	CC/C=C\C/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](CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3067.2	Standard polar	33892256
4-Hydroxy-D4-neuroprostane,1TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O)[C@H]1/C=C/[C@H](CCC(=O)O)O[Si](C)(C)C(C)(C)C	3354.8	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,1TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O)[C@H]1/C=C/[C@@H](O)CCC(=O)O[Si](C)(C)C(C)(C)C	3274.3	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,1TBDMS,isomer #3	CC/C=C\C/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)CCC(=O)O	3280.0	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,1TBDMS,isomer #4	CC/C=C\C/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)CCC(=O)O	3303.7	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,1TBDMS,isomer #5	CC/C=C\C/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)CCC(=O)O	3221.4	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TBDMS,isomer #1	CC/C=C\C/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](CCC(=O)O)O[Si](C)(C)C(C)(C)C	3506.2	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O)[C@H]1/C=C/[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3510.4	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TBDMS,isomer #3	CC/C=C\C/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](CCC(=O)O)O[Si](C)(C)C(C)(C)C	3544.3	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TBDMS,isomer #4	CC/C=C\C/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](CCC(=O)O)O[Si](C)(C)C(C)(C)C	3463.7	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TBDMS,isomer #5	CC/C=C\C/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)CCC(=O)O[Si](C)(C)C(C)(C)C	3471.5	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TBDMS,isomer #6	CC/C=C\C/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)CCC(=O)O[Si](C)(C)C(C)(C)C	3480.5	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TBDMS,isomer #7	CC/C=C\C/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)CCC(=O)O[Si](C)(C)C(C)(C)C	3432.7	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TBDMS,isomer #8	CC/C=C\C/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)CCC(=O)O	3492.6	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,2TBDMS,isomer #9	CC/C=C\C/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)CCC(=O)O	3467.7	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,3TBDMS,isomer #1	CC/C=C\C/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](CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3703.5	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,3TBDMS,isomer #2	CC/C=C\C/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](CCC(=O)O)O[Si](C)(C)C(C)(C)C	3706.4	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,3TBDMS,isomer #3	CC/C=C\C/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](CCC(=O)O)O[Si](C)(C)C(C)(C)C	3684.9	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,3TBDMS,isomer #4	CC/C=C\C/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](CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3708.3	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,3TBDMS,isomer #5	CC/C=C\C/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](CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3660.6	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,3TBDMS,isomer #6	CC/C=C\C/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)CCC(=O)O[Si](C)(C)C(C)(C)C	3691.7	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,3TBDMS,isomer #7	CC/C=C\C/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)CCC(=O)O[Si](C)(C)C(C)(C)C	3685.1	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,4TBDMS,isomer #1	CC/C=C\C/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](CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3866.7	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,4TBDMS,isomer #1	CC/C=C\C/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](CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3653.0	Standard non polar	33892256
4-Hydroxy-D4-neuroprostane,4TBDMS,isomer #1	CC/C=C\C/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](CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3244.2	Standard polar	33892256
4-Hydroxy-D4-neuroprostane,4TBDMS,isomer #2	CC/C=C\C/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](CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3872.0	Semi standard non polar	33892256
4-Hydroxy-D4-neuroprostane,4TBDMS,isomer #2	CC/C=C\C/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](CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3365.5	Standard non polar	33892256
4-Hydroxy-D4-neuroprostane,4TBDMS,isomer #2	CC/C=C\C/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](CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3263.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-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 - 4-Hydroxy-D4-neuroprostane 10V, Positive-QTOF	splash10-0a4l-0009000000-c5a5cb4bccc3ccc6b522	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-D4-neuroprostane 20V, Positive-QTOF	splash10-0a4l-2169000000-c4765063b78f831f18f3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-D4-neuroprostane 40V, Positive-QTOF	splash10-0cdi-6900000000-fdc07cc7233964b6070c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-D4-neuroprostane 10V, Negative-QTOF	splash10-056r-0009000000-e5acad4d47fe42a00004	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-D4-neuroprostane 20V, Negative-QTOF	splash10-0a4i-1019000000-26383ee91b82eb43b8d9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-D4-neuroprostane 40V, Negative-QTOF	splash10-0a4i-9121000000-6df3b7ad34dd96afe1d7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-D4-neuroprostane 10V, Negative-QTOF	splash10-0a4i-0009000000-5c6652c1ef8f1c0db414	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-D4-neuroprostane 20V, Negative-QTOF	splash10-0a4r-0119000000-22d8c8810c90a39c6f5f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-D4-neuroprostane 40V, Negative-QTOF	splash10-00r5-9212000000-778083e47860d62008eb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-D4-neuroprostane 10V, Positive-QTOF	splash10-052f-1029000000-d2acece796866247e91b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-D4-neuroprostane 20V, Positive-QTOF	splash10-000x-9134000000-d3b9e9da9b4c5ca451d3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-D4-neuroprostane 40V, Positive-QTOF	splash10-000x-9300000000-94415b2ca7306da0fcff	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

FDB029170

KNApSAcK ID

Not Available

Chemspider ID

74854241

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131840474

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 4-Hydroxy-D4-neuroprostane (HMDB0012777)

MOL for HMDB0012777 (4-Hydroxy-D4-neuroprostane)

3D MOL for HMDB0012777 (4-Hydroxy-D4-neuroprostane)

3D SDF for HMDB0012777 (4-Hydroxy-D4-neuroprostane)

3D-SDF for HMDB0012777 (4-Hydroxy-D4-neuroprostane)

PDB for HMDB0012777 (4-Hydroxy-D4-neuroprostane)

3D PDB for HMDB0012777 (4-Hydroxy-D4-neuroprostane)

SMILES for HMDB0012777 (4-Hydroxy-D4-neuroprostane)

INCHI for HMDB0012777 (4-Hydroxy-D4-neuroprostane)

Structure for HMDB0012777 (4-Hydroxy-D4-neuroprostane)

3D Structure for HMDB0012777 (4-Hydroxy-D4-neuroprostane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra