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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-16 03:41:35 UTC

Update Date

2021-09-14 14:58:36 UTC

HMDB ID

HMDB0062283

Secondary Accession Numbers

HMDB62283

Metabolite Identification

Common Name

11-Hydroxy-D4-neuroprostane

Description

11-Hydroxy-D4-neuroprostane, also known as 11-D4-NeuroP or 11H-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. 11-Hydroxy-D4-neuroprostane is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Within the cell, 11-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

                                          
  Mrv1652306291817472D          

 27 27  0  0  1  0            999 V2000
    8.7239   -8.7400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2392   -9.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239  -10.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2226   -8.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5084   -8.9950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5084   -9.8197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2268  -10.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9400   -8.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6594   -8.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6631   -7.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3751   -9.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0928  -10.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3838   -9.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9213  -10.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434   -9.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6620  -10.2284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6646  -11.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3446  -10.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6356   -9.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1731  -10.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5965  -10.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8874   -9.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4249  -10.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1392   -9.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8567  -10.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691   -7.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691  -10.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 14 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 13  1  0  0  0  0
 20 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 23 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
  1 26  1  6  0  0  0
  3 27  2  0  0  0  0
M  END

HMDB0062283
     RDKit          3D
11-Hydroxy-D4-neuroprostane
 59 59  0  0  0  0  0  0  0  0999 V2000
   -9.0967    0.9696    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6877    1.2195   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2777    0.1673   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908   -0.6614   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727   -0.8031   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714    0.0495    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    0.9338    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978    1.2430    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    0.9998    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    0.1474    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -0.6907   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   -0.3578   -0.8240 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2780   -1.1882   -1.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -0.7709    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -0.7053   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496   -1.1316    0.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6416   -2.1567   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -2.9084   -1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9427   -2.0460    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -0.8564    1.4895 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2794   -1.3257    2.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -0.0346    0.7522 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3800    0.5132   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551    1.5890   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091    2.1841   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404    2.9738   -2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    1.9220   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9638    0.2282    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7915    0.6327   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4433    1.9102    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0573    1.5745    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8895    2.1843   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9199    0.0484   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1961   -1.4080   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -0.6852   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -1.8996    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588   -0.0658    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    1.5213    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    0.8020   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    2.3652    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    1.5860    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    0.0539    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701   -0.6686   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -1.7691    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.7145   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -2.0535   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -1.1327    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.3364   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -1.4546    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641   -1.9384   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   -2.9700    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402   -0.3392    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -2.2254    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513    0.7737    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -0.3017   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278    0.9173   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    2.4096    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614    1.2732    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380    0.9779   -1.8651 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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 16  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  6
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  1
 19 50  1  0
 19 51  1  0
 20 52  1  1
 21 53  1  0
 22 54  1  1
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 27 59  1  0
M  END

                                          
  Mrv1652306291817472D          

 27 27  0  0  1  0            999 V2000
    8.7239   -8.7400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2392   -9.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239  -10.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2226   -8.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5084   -8.9950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5084   -9.8197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2268  -10.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9400   -8.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6594   -8.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6631   -7.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3751   -9.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0928  -10.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3838   -9.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9213  -10.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434   -9.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6620  -10.2284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6646  -11.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3446  -10.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6356   -9.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1731  -10.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5965  -10.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8874   -9.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4249  -10.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1392   -9.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8567  -10.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691   -7.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691  -10.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 14 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 13  1  0  0  0  0
 20 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 23 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
  1 26  1  6  0  0  0
  3 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062283

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
LFXPXGFITAKPQF-LXDZBCKASA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.493

> <EXACT_MASS>
376.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.127168328909676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.3905641536666664

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.198022932481656

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3031765721645225

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6358495897367633

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
110.87030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062283
     RDKit          3D
11-Hydroxy-D4-neuroprostane
 59 59  0  0  0  0  0  0  0  0999 V2000
   -9.0967    0.9696    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6877    1.2195   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2777    0.1673   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908   -0.6614   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727   -0.8031   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714    0.0495    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    0.9338    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978    1.2430    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    0.9998    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    0.1474    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -0.6907   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   -0.3578   -0.8240 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2780   -1.1882   -1.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -0.7709    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -0.7053   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496   -1.1316    0.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6416   -2.1567   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -2.9084   -1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9427   -2.0460    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -0.8564    1.4895 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2794   -1.3257    2.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -0.0346    0.7522 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3800    0.5132   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551    1.5890   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091    2.1841   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404    2.9738   -2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    1.9220   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9638    0.2282    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7915    0.6327   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4433    1.9102    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0573    1.5745    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8895    2.1843   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9199    0.0484   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1961   -1.4080   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -0.6852   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -1.8996    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588   -0.0658    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    1.5213    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    0.8020   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    2.3652    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    1.5860    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    0.0539    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701   -0.6686   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -1.7691    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.7145   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -2.0535   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -1.1327    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.3364   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -1.4546    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641   -1.9384   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   -2.9700    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402   -0.3392    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -2.2254    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513    0.7737    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -0.3017   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278    0.9173   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    2.4096    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614    1.2732    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380    0.9779   -1.8651 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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 16  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  6
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  1
 19 50  1  0
 19 51  1  0
 20 52  1  1
 21 53  1  0
 22 54  1  1
 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      16.285 -16.315   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.380 -17.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.285 -18.806   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.082 -16.021   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.749 -16.791   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.749 -18.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.090 -19.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.421 -16.794   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.764 -16.027   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      21.771 -14.481   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      23.100 -16.806   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      24.440 -19.093   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.116 -18.319   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.987 -19.092   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.428 -18.324   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.769 -19.093   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.774 -20.639   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      28.643 -19.095   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.320 -18.321   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.190 -19.094   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.847 -19.098   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.523 -18.323   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.393 -19.096   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.727 -18.325   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.066 -19.098   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.809 -14.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      15.809 -20.270   0.000  0.00  0.00           O+0
CONECT    1    2    5   26                                                  
CONECT    2    1    3                                                       
CONECT    3    2    6   27                                                  
CONECT    4    5    8                                                       
CONECT    5    1    6    4                                                  
CONECT    6    3    5    7                                                  
CONECT    7    6   15                                                       
CONECT    8    4    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   14   13                                                       
CONECT   13   12   16                                                       
CONECT   14   12   19                                                       
CONECT   15    7   16                                                       
CONECT   16   15   17   13                                                  
CONECT   17   16                                                            
CONECT   18   20   19                                                       
CONECT   19   18   14                                                       
CONECT   20   18   22                                                       
CONECT   21   23   22                                                       
CONECT   22   21   20                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27    3                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0062283
HETATM    1  C1  UNL     1      -9.097   0.970   0.045  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.688   1.220  -0.516  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.278   0.167  -1.415  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.291  -0.661  -1.341  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.273  -0.803  -0.316  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.371   0.050   0.841  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.475   0.934   1.203  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.198   1.243   0.520  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.044   1.000   1.420  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.103   0.147   1.136  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.018  -0.691  -0.074  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.262  -0.358  -0.824  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.278  -1.188  -1.964  1.00  0.00           O  
HETATM   14  C13 UNL     1       1.408  -0.771   0.017  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.673  -0.705  -0.439  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.750  -1.132   0.452  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.642  -2.157  -0.154  1.00  0.00           C  
HETATM   18  O2  UNL     1       4.335  -2.908  -1.034  1.00  0.00           O  
HETATM   19  C17 UNL     1       5.943  -2.046   0.544  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.804  -0.856   1.489  1.00  0.00           C  
HETATM   21  O3  UNL     1       5.279  -1.326   2.698  1.00  0.00           O  
HETATM   22  C19 UNL     1       4.760  -0.035   0.752  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.380   0.513  -0.492  1.00  0.00           C  
HETATM   24  C21 UNL     1       6.355   1.589  -0.144  1.00  0.00           C  
HETATM   25  C22 UNL     1       7.009   2.184  -1.330  1.00  0.00           C  
HETATM   26  O4  UNL     1       6.340   2.974  -2.039  1.00  0.00           O  
HETATM   27  O5  UNL     1       8.315   1.922  -1.704  1.00  0.00           O  
HETATM   28  H1  UNL     1      -8.964   0.228   0.855  1.00  0.00           H  
HETATM   29  H2  UNL     1      -9.792   0.633  -0.736  1.00  0.00           H  
HETATM   30  H3  UNL     1      -9.443   1.910   0.517  1.00  0.00           H  
HETATM   31  H4  UNL     1      -7.057   1.574   0.273  1.00  0.00           H  
HETATM   32  H5  UNL     1      -7.890   2.184  -1.158  1.00  0.00           H  
HETATM   33  H6  UNL     1      -7.920   0.048  -2.329  1.00  0.00           H  
HETATM   34  H7  UNL     1      -6.196  -1.408  -2.222  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.230  -0.685  -0.755  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.237  -1.900   0.043  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.259  -0.066   1.520  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.678   1.521   2.113  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.057   0.802  -0.452  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.259   2.365   0.311  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.015   1.586   2.365  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.289   0.054   1.893  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.870  -0.669  -0.744  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.953  -1.769   0.288  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.300   0.715  -1.094  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.721  -2.053  -1.770  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.221  -1.133   1.020  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.798  -0.336  -1.446  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.354  -1.455   1.415  1.00  0.00           H  
HETATM   50  H23 UNL     1       6.764  -1.938  -0.164  1.00  0.00           H  
HETATM   51  H24 UNL     1       6.051  -2.970   1.180  1.00  0.00           H  
HETATM   52  H25 UNL     1       6.740  -0.339   1.665  1.00  0.00           H  
HETATM   53  H26 UNL     1       4.928  -2.225   2.581  1.00  0.00           H  
HETATM   54  H27 UNL     1       4.351   0.774   1.355  1.00  0.00           H  
HETATM   55  H28 UNL     1       5.929  -0.302  -1.047  1.00  0.00           H  
HETATM   56  H29 UNL     1       4.628   0.917  -1.203  1.00  0.00           H  
HETATM   57  H30 UNL     1       5.824   2.410   0.388  1.00  0.00           H  
HETATM   58  H31 UNL     1       7.161   1.273   0.548  1.00  0.00           H  
HETATM   59  H32 UNL     1       8.638   0.978  -1.865  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   14   45
CONECT   13   46
CONECT   14   15   15   47
CONECT   15   16   48
CONECT   16   17   22   49
CONECT   17   18   18   19
CONECT   19   20   50   51
CONECT   20   21   22   52
CONECT   21   53
CONECT   22   23   54
CONECT   23   24   55   56
CONECT   24   25   57   58
CONECT   25   26   26   27
CONECT   27   59
END

HMDB0062283
     RDKit          3D
11-Hydroxy-D4-neuroprostane
 59 59  0  0  0  0  0  0  0  0999 V2000
   -9.0967    0.9696    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6877    1.2195   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2777    0.1673   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908   -0.6614   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727   -0.8031   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714    0.0495    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    0.9338    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978    1.2430    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    0.9998    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    0.1474    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -0.6907   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   -0.3578   -0.8240 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2780   -1.1882   -1.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -0.7709    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -0.7053   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496   -1.1316    0.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6416   -2.1567   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -2.9084   -1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9427   -2.0460    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -0.8564    1.4895 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2794   -1.3257    2.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -0.0346    0.7522 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3800    0.5132   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551    1.5890   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091    2.1841   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404    2.9738   -2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    1.9220   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9638    0.2282    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7915    0.6327   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4433    1.9102    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0573    1.5745    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8895    2.1843   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9199    0.0484   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1961   -1.4080   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -0.6852   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -1.8996    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588   -0.0658    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    1.5213    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    0.8020   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    2.3652    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    1.5860    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    0.0539    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701   -0.6686   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -1.7691    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.7145   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -2.0535   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -1.1327    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.3364   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -1.4546    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641   -1.9384   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   -2.9700    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402   -0.3392    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -2.2254    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513    0.7737    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -0.3017   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278    0.9173   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    2.4096    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614    1.2732    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380    0.9779   -1.8651 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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 16  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  6
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  1
 19 50  1  0
 19 51  1  0
 20 52  1  1
 21 53  1  0
 22 54  1  1
 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
11-D4-NeuroP	HMDB
11H-D4np	HMDB

Chemical Formula

C₂₂H₃₂O₅

Average Molecular Weight

376.493

Monoisotopic Molecular Weight

376.22497413

IUPAC Name

3-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoic acid

Traditional Name

3-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

LFXPXGFITAKPQF-LXDZBCKASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
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

Not Available

Exogenous (HMDB: HMDB0062283)

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	3.58	ALOGPS
logP	3.39	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-1.6	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	42.13 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]+	198.507	30932474
DeepCCS	[M-H]-	196.112	30932474
DeepCCS	[M-2H]-	228.996	30932474
DeepCCS	[M+Na]+	204.42	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-Hydroxy-D4-neuroprostane	CC\C=C/C\C=C/C\C=C/C[C@H](O)\C=C\[C@@H]1[C@H](CCC(O)=O)[C@@H](O)CC1=O	4782.2	Standard polar	33892256
11-Hydroxy-D4-neuroprostane	CC\C=C/C\C=C/C\C=C/C[C@H](O)\C=C\[C@@H]1[C@H](CCC(O)=O)[C@@H](O)CC1=O	2812.5	Standard non polar	33892256
11-Hydroxy-D4-neuroprostane	CC\C=C/C\C=C/C\C=C/C[C@H](O)\C=C\[C@@H]1[C@H](CCC(O)=O)[C@@H](O)CC1=O	3134.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-Hydroxy-D4-neuroprostane,1TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@H]1C(=O)C[C@H](O)[C@H]1CCC(=O)O)O[Si](C)(C)C	3123.8	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,1TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@H]1CCC(=O)O[Si](C)(C)C	3026.6	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,1TMS,isomer #3	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@H]1CCC(=O)O	3037.2	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,1TMS,isomer #4	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/C1=C(O[Si](C)(C)C)C[C@H](O)[C@H]1CCC(=O)O	3069.3	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,1TMS,isomer #5	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@H]1CCC(=O)O	2977.3	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@H]1CCC(=O)O)O[Si](C)(C)C	3046.1	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@H]1C(=O)C[C@H](O)[C@H]1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3046.9	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TMS,isomer #3	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O)[C@H]1CCC(=O)O)O[Si](C)(C)C	3145.7	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TMS,isomer #4	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@H]1CCC(=O)O)O[Si](C)(C)C	3010.7	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TMS,isomer #5	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@H]1CCC(=O)O[Si](C)(C)C	3025.7	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TMS,isomer #6	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/C1=C(O[Si](C)(C)C)C[C@H](O)[C@H]1CCC(=O)O[Si](C)(C)C	3074.5	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TMS,isomer #7	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@H]1CCC(=O)O[Si](C)(C)C	2993.0	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TMS,isomer #8	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1CCC(=O)O	3096.4	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TMS,isomer #9	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@H]1CCC(=O)O	3012.2	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,3TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@H]1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3022.7	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,3TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1CCC(=O)O)O[Si](C)(C)C	3098.8	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,3TMS,isomer #3	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@H]1CCC(=O)O)O[Si](C)(C)C	3022.4	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,3TMS,isomer #4	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O)[C@H]1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3092.6	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,3TMS,isomer #5	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@H]1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3008.9	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,3TMS,isomer #6	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1CCC(=O)O[Si](C)(C)C	3093.0	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,3TMS,isomer #7	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@H]1CCC(=O)O[Si](C)(C)C	3025.5	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,4TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3075.9	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,4TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2986.6	Standard non polar	33892256
11-Hydroxy-D4-neuroprostane,4TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3148.0	Standard polar	33892256
11-Hydroxy-D4-neuroprostane,4TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@H]1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3052.9	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,4TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@H]1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2810.1	Standard non polar	33892256
11-Hydroxy-D4-neuroprostane,4TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@H]1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3137.3	Standard polar	33892256
11-Hydroxy-D4-neuroprostane,1TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@H]1C(=O)C[C@H](O)[C@H]1CCC(=O)O)O[Si](C)(C)C(C)(C)C	3355.6	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,1TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@H]1CCC(=O)O[Si](C)(C)C(C)(C)C	3285.6	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,1TBDMS,isomer #3	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCC(=O)O	3258.8	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,1TBDMS,isomer #4	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1CCC(=O)O	3318.3	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,1TBDMS,isomer #5	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@H]1CCC(=O)O	3233.6	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCC(=O)O)O[Si](C)(C)C(C)(C)C	3486.1	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@H]1C(=O)C[C@H](O)[C@H]1CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3524.1	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TBDMS,isomer #3	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1CCC(=O)O)O[Si](C)(C)C(C)(C)C	3570.5	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TBDMS,isomer #4	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@H]1CCC(=O)O)O[Si](C)(C)C(C)(C)C	3493.4	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TBDMS,isomer #5	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCC(=O)O[Si](C)(C)C(C)(C)C	3476.1	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TBDMS,isomer #6	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1CCC(=O)O[Si](C)(C)C(C)(C)C	3532.3	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TBDMS,isomer #7	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@H]1CCC(=O)O[Si](C)(C)C(C)(C)C	3469.9	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TBDMS,isomer #8	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCC(=O)O	3526.5	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,2TBDMS,isomer #9	CC/C=C\C/C=C\C/C=C\C[C@H](O)/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]1CCC(=O)O	3476.0	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,3TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3733.9	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,3TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCC(=O)O)O[Si](C)(C)C(C)(C)C	3741.6	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,3TBDMS,isomer #3	CC/C=C\C/C=C\C/C=C\C[C@@H](/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]1CCC(=O)O)O[Si](C)(C)C(C)(C)C	3719.3	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,3TBDMS,isomer #4	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3764.4	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,3TBDMS,isomer #5	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@H]1CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3731.9	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,3TBDMS,isomer #6	CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCC(=O)O[Si](C)(C)C(C)(C)C	3746.0	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,3TBDMS,isomer #7	CC/C=C\C/C=C\C/C=C\C[C@H](O)/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]1CCC(=O)O[Si](C)(C)C(C)(C)C	3721.3	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,4TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3913.5	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,4TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3606.9	Standard non polar	33892256
11-Hydroxy-D4-neuroprostane,4TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3314.7	Standard polar	33892256
11-Hydroxy-D4-neuroprostane,4TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\C[C@@H](/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]1CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3930.2	Semi standard non polar	33892256
11-Hydroxy-D4-neuroprostane,4TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\C[C@@H](/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]1CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3358.0	Standard non polar	33892256
11-Hydroxy-D4-neuroprostane,4TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\C[C@@H](/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]1CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3314.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11-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 - 11-Hydroxy-D4-neuroprostane 10V, Positive-QTOF	splash10-0a4l-0109000000-256a84132ede189c5334	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxy-D4-neuroprostane 20V, Positive-QTOF	splash10-06r7-2639000000-0c2f370b353b6b0af46d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxy-D4-neuroprostane 40V, Positive-QTOF	splash10-00kv-8971000000-3fecde53429af9247584	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxy-D4-neuroprostane 10V, Negative-QTOF	splash10-056r-0009000000-67f2fc9fc41597403ec1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxy-D4-neuroprostane 20V, Negative-QTOF	splash10-0a4i-1109000000-f2b14c79e8101e4f02bc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxy-D4-neuroprostane 40V, Negative-QTOF	splash10-0a4i-9462000000-63782ccfda84e43dd67b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxy-D4-neuroprostane 10V, Negative-QTOF	splash10-0a4i-0009000000-e2e48f84c40bcc628728	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxy-D4-neuroprostane 20V, Negative-QTOF	splash10-0a6r-4309000000-4320e145d3e3d2c9b7be	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxy-D4-neuroprostane 40V, Negative-QTOF	splash10-0006-9101000000-703ab167d8594b309f06	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxy-D4-neuroprostane 10V, Positive-QTOF	splash10-052f-0019000000-7a0219eb4f4947aea642	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxy-D4-neuroprostane 20V, Positive-QTOF	splash10-003f-5649000000-3a3acd101f0f0a891ecf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxy-D4-neuroprostane 40V, Positive-QTOF	splash10-00kf-9600000000-c1ba51514d29911daa61	2021-09-25	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

74854246

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134819273

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

Not Available

Showing metabocard for 11-Hydroxy-D4-neuroprostane (HMDB0062283)

MOL for HMDB0062283 (11-Hydroxy-D4-neuroprostane)

3D MOL for HMDB0062283 (11-Hydroxy-D4-neuroprostane)

3D SDF for HMDB0062283 (11-Hydroxy-D4-neuroprostane)

3D-SDF for HMDB0062283 (11-Hydroxy-D4-neuroprostane)

PDB for HMDB0062283 (11-Hydroxy-D4-neuroprostane)

3D PDB for HMDB0062283 (11-Hydroxy-D4-neuroprostane)

SMILES for HMDB0062283 (11-Hydroxy-D4-neuroprostane)

INCHI for HMDB0062283 (11-Hydroxy-D4-neuroprostane)

Structure for HMDB0062283 (11-Hydroxy-D4-neuroprostane)

3D Structure for HMDB0062283 (11-Hydroxy-D4-neuroprostane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra