Hmdb loader

Showing metabocard for 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid (HMDB0062478)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 02:05:11 UTC
Update Date2022-03-07 03:17:55 UTC
HMDB IDHMDB0062478
Secondary Accession Numbers
  • HMDB62478
Metabolite Identification
Common Name11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid
Description11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid is classified as a member of the Oligopeptides. Oligopeptides are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid is considered to be practically insoluble (in water) and acidic. 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid is an eicosanoid lipid molecule
Structure
Data?1563866317
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062478 (11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid)


  Mrv1652303231703052D          

 55 54  0  0  1  0            999 V2000
    7.7632    6.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    7.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332    7.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8433    7.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3834    8.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1936    8.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7337    8.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4636    7.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 54 55  1  0  0  0  0
M  END
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3D MOL for HMDB0062478 (11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid)

HMDB0062478
     RDKit          3D
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid
 93 92  0  0  0  0  0  0  0  0999 V2000
   -1.1012    6.2051   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    5.4380   -1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767    4.0419   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    3.0375   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320    3.2770    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    2.1530    0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.7523   -0.9197   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220   -1.8783   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7851   -1.3375    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9296   -2.2899    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9071   -2.2109   -0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9574    1.2478    1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5800    0.1765   -1.2960 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2658   -2.7261   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -3.2191   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -0.3263   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328    0.3297   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759   -1.6948   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495   -2.6857   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2268   -0.9698    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940   -0.3840    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2142    0.0990   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1966   -1.2243   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739   -2.8441   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4925   -2.0644   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2474   -1.2646    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1689   -0.3205    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698   -4.2192    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0020    2.1994    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2249   -2.6002    3.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862   -1.0158    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -2.8504    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4106    1.1558   -3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 56  1  1
  7 57  1  0
  8 58  1  6
  9 59  1  0
 10 60  1  0
 11 61  1  1
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 24 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  6
 30 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  6
 34 87  1  0
 34 88  1  0
 37 89  1  0
 39 90  1  0
 41 91  1  0
 41 92  1  0
 44 93  1  0
M  END
Download

3D SDF for HMDB0062478 (11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid)


  Mrv1652303231703052D          

 55 54  0  0  1  0            999 V2000
    7.7632    6.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    7.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332    7.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8433    7.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3834    8.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1936    8.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7337    8.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4636    7.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    7.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    8.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    6.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    7.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    6.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    6.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    5.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    4.9241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2526    5.7036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    4.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    3.9886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    3.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    2.7413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125    2.8972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    2.1177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5226    0.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825   -0.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323   -0.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -2.8715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9825   -2.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -3.0274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -4.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -3.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121   -0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -1.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -0.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    2.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0627    3.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729    3.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  4  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 24 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  1  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062478

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(CCCC(O)=O)=C([H])C\C([H])=C(\[H])C[C@]([H])(O)C(\[H])=C(/[H])[C@@]([H])(SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=O)[C@@]([H])(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H49N3O10S/c1-2-3-9-13-24(35)25(17-15-21(34)12-10-7-5-4-6-8-11-14-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-16-22(31)30(42)43/h4,6-7,10,15,17,21-25,34-35H,2-3,5,8-9,11-14,16,18-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b6-4?,10-7-,17-15+/t21-,22-,23-,24-,25+/m0/s1

> <INCHI_KEY>
JHBHHPKTNQAMGQ-VCQCUTDLSA-N

> <FORMULA>
C30H49N3O10S

> <MOLECULAR_WEIGHT>
643.79

> <EXACT_MASS>
643.313865964

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.79412780950618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8Z,11S,12E,14R,15S)-14-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-11,15-dihydroxyicosa-5,8,12-trienoic acid

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
0.6694504099447703

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.375608355849906

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.004447030294692

> <JCHEM_PKA_STRONGEST_BASIC>
9.53614067591031

> <JCHEM_POLAR_SURFACE_AREA>
243.55999999999995

> <JCHEM_REFRACTIVITY>
169.9533

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8Z,11S,12E,14R,15S)-14-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}-11,15-dihydroxyicosa-5,8,12-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062478 (11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid)

HMDB0062478
     RDKit          3D
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid
 93 92  0  0  0  0  0  0  0  0999 V2000
   -1.1012    6.2051   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    5.4380   -1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767    4.0419   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    3.0375   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320    3.2770    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    2.1530    0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5119    2.0963   -0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    0.7824    1.0077 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0494   -0.1211    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -1.3165    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -2.2333    1.1263 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8671   -3.4732    1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -2.4103   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -1.0828   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235   -0.7212   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -1.6601   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7237   -1.1086    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9669   -0.7979    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7523   -0.9197   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220   -1.8783   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7851   -1.3375    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9296   -2.2899    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9071   -2.2109   -0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8401   -3.1979    1.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524    0.6660    2.2619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    1.2478    1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578    0.1955    1.0883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8350   -0.9168    2.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819   -1.8235    1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7172   -2.8538    2.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290   -1.8955    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751   -1.9933    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9237   -2.0573    0.0359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7411   -0.8840   -0.7635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3175   -2.3318    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5782   -3.3311    1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3150   -1.4666   -0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -0.2857   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -1.3243   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800    0.1765   -1.2960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    1.2017   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457    0.7305   -2.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4810   -0.4731   -2.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5323    1.5572   -3.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    7.2392   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    5.8129    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    6.3460   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    5.4634   -2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    5.9970   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    3.6850   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    3.9977   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    2.0036   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    2.8847   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    4.1877    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520    3.5312    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    2.4421    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    1.5451   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    0.4342   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    0.1777    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -1.6729    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -1.8154    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -3.9842    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -2.7261   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -3.2191   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -0.3263   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328    0.3297   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759   -1.6948   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495   -2.6857   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2268   -0.9698    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940   -0.3840    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2142    0.0990   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1966   -1.2243   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739   -2.8441   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4925   -2.0644   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2474   -1.2646    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1689   -0.3205    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698   -4.2192    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    1.4082    2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    2.1994    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7628    0.6271    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249   -2.6002    3.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862   -1.0158    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -2.8504    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3599   -1.0635    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2557   -2.8610    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5122   -2.9186   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2303   -0.0390   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9265   -1.0172   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1639   -1.8436   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -2.0537   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650    2.0773   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894    1.6242   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4106    1.1558   -3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  8 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 27 38  1  0
 38 39  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  1
  7 57  1  0
  8 58  1  6
  9 59  1  0
 10 60  1  0
 11 61  1  1
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 24 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  6
 30 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  6
 34 87  1  0
 34 88  1  0
 37 89  1  0
 39 90  1  0
 41 91  1  0
 41 92  1  0
 44 93  1  0
M  END
Download

PDB for HMDB0062478 (11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0      14.491  12.102   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      13.987  13.557   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.995  14.721   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.508  14.430   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.516  15.594   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.028  15.303   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      20.036  16.467   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      19.532  13.848   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.475  13.848   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      11.971  15.303   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      11.467  12.684   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.954  12.975   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       9.450  14.430   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       8.946  11.811   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       7.434  12.102   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       9.450  10.356   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.442   9.192   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       7.938  10.647   0.000  0.00  0.00           H+0
HETATM   19  O   UNK     0       6.930   9.483   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.946   7.736   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      10.459   7.445   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       7.938   6.572   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       6.426   6.863   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       8.442   5.117   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       6.930   5.408   0.000  0.00  0.00           H+0
HETATM   26  S   UNK     0       7.434   3.953   0.000  0.00  0.00           S+0
HETATM   27  C   UNK     0       7.938   2.498   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       8.442   1.043   0.000  0.00  0.00           H+0
HETATM   30  N   UNK     0       7.434  -0.121   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.426  -1.286   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.914  -0.995   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.930  -2.741   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.922  -3.905   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.426  -5.360   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       7.434  -4.196   0.000  0.00  0.00           H+0
HETATM   37  N   UNK     0       7.938  -5.651   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       5.418  -6.524   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.922  -7.979   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.906  -6.233   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.418   1.625   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.914   3.080   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0       4.410   0.461   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       2.897   0.752   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.889  -0.413   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.393  -1.868   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.377  -0.121   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.954   4.826   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       9.450   6.281   0.000  0.00  0.00           H+0
HETATM   50  O   UNK     0      10.963   5.990   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.459   3.371   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.971   3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.475   1.625   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.987   1.334   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.491  -0.121   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   48                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   41                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   28   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   24   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END
Download

3D PDB for HMDB0062478 (11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid)

COMPND    HMDB0062478
HETATM    1  C1  UNL     1      -1.101   6.205  -0.342  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.529   5.438  -1.536  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.977   4.042  -1.360  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.022   3.038  -0.845  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.432   3.277   0.506  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.486   2.153   0.863  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.512   2.096  -0.116  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.124   0.782   1.008  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.049  -0.121   1.366  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.171  -1.316   0.807  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.297  -2.233   1.126  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.867  -3.473   1.584  1.00  0.00           O  
HETATM   13  C11 UNL     1       3.050  -2.410  -0.213  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.487  -1.083  -0.611  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.724  -0.721  -0.789  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.858  -1.660  -0.598  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.724  -1.109   0.461  1.00  0.00           C  
HETATM   18  C16 UNL     1       7.967  -0.798   0.297  1.00  0.00           C  
HETATM   19  C17 UNL     1       8.752  -0.920  -0.923  1.00  0.00           C  
HETATM   20  C18 UNL     1       9.922  -1.878  -0.673  1.00  0.00           C  
HETATM   21  C19 UNL     1      10.785  -1.338   0.424  1.00  0.00           C  
HETATM   22  C20 UNL     1      11.930  -2.290   0.630  1.00  0.00           C  
HETATM   23  O3  UNL     1      12.907  -2.211  -0.137  1.00  0.00           O  
HETATM   24  O4  UNL     1      11.840  -3.198   1.651  1.00  0.00           O  
HETATM   25  S1  UNL     1      -1.352   0.666   2.262  1.00  0.00           S  
HETATM   26  C21 UNL     1      -2.957   1.248   1.836  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.758   0.196   1.088  1.00  0.00           C  
HETATM   28  N1  UNL     1      -3.835  -0.917   2.076  1.00  0.00           N  
HETATM   29  C23 UNL     1      -4.682  -1.824   1.919  1.00  0.00           C  
HETATM   30  O5  UNL     1      -4.717  -2.854   2.878  1.00  0.00           O  
HETATM   31  C24 UNL     1      -5.629  -1.895   0.826  1.00  0.00           C  
HETATM   32  C25 UNL     1      -7.075  -1.993   1.294  1.00  0.00           C  
HETATM   33  C26 UNL     1      -7.924  -2.057   0.036  1.00  0.00           C  
HETATM   34  N2  UNL     1      -7.741  -0.884  -0.763  1.00  0.00           N  
HETATM   35  C27 UNL     1      -9.317  -2.332   0.402  1.00  0.00           C  
HETATM   36  O6  UNL     1      -9.578  -3.331   1.123  1.00  0.00           O  
HETATM   37  O7  UNL     1     -10.315  -1.467  -0.068  1.00  0.00           O  
HETATM   38  C28 UNL     1      -3.232  -0.286  -0.169  1.00  0.00           C  
HETATM   39  O8  UNL     1      -2.282  -1.324  -0.190  1.00  0.00           O  
HETATM   40  N3  UNL     1      -3.580   0.176  -1.296  1.00  0.00           N  
HETATM   41  C29 UNL     1      -4.498   1.202  -1.636  1.00  0.00           C  
HETATM   42  C30 UNL     1      -5.546   0.731  -2.597  1.00  0.00           C  
HETATM   43  O9  UNL     1      -5.481  -0.473  -2.968  1.00  0.00           O  
HETATM   44  O10 UNL     1      -6.532   1.557  -3.060  1.00  0.00           O  
HETATM   45  H1  UNL     1      -1.556   7.239  -0.383  1.00  0.00           H  
HETATM   46  H2  UNL     1      -1.402   5.813   0.635  1.00  0.00           H  
HETATM   47  H3  UNL     1       0.013   6.346  -0.324  1.00  0.00           H  
HETATM   48  H4  UNL     1      -0.679   5.463  -2.274  1.00  0.00           H  
HETATM   49  H5  UNL     1      -2.357   5.997  -2.060  1.00  0.00           H  
HETATM   50  H6  UNL     1      -2.271   3.685  -2.404  1.00  0.00           H  
HETATM   51  H7  UNL     1      -2.978   3.998  -0.824  1.00  0.00           H  
HETATM   52  H8  UNL     1      -1.485   2.004  -0.793  1.00  0.00           H  
HETATM   53  H9  UNL     1      -0.167   2.885  -1.570  1.00  0.00           H  
HETATM   54  H10 UNL     1       0.255   4.188   0.464  1.00  0.00           H  
HETATM   55  H11 UNL     1      -1.152   3.531   1.280  1.00  0.00           H  
HETATM   56  H12 UNL     1       1.042   2.442   1.802  1.00  0.00           H  
HETATM   57  H13 UNL     1       1.209   1.545  -0.889  1.00  0.00           H  
HETATM   58  H14 UNL     1      -0.433   0.434  -0.023  1.00  0.00           H  
HETATM   59  H15 UNL     1       1.805   0.178   2.072  1.00  0.00           H  
HETATM   60  H16 UNL     1       0.442  -1.673   0.090  1.00  0.00           H  
HETATM   61  H17 UNL     1       3.001  -1.815   1.868  1.00  0.00           H  
HETATM   62  H18 UNL     1       1.375  -3.984   0.874  1.00  0.00           H  
HETATM   63  H19 UNL     1       2.266  -2.726  -0.981  1.00  0.00           H  
HETATM   64  H20 UNL     1       3.755  -3.219  -0.166  1.00  0.00           H  
HETATM   65  H21 UNL     1       2.701  -0.326  -0.774  1.00  0.00           H  
HETATM   66  H22 UNL     1       4.933   0.330  -1.095  1.00  0.00           H  
HETATM   67  H23 UNL     1       6.376  -1.695  -1.604  1.00  0.00           H  
HETATM   68  H24 UNL     1       5.550  -2.686  -0.324  1.00  0.00           H  
HETATM   69  H25 UNL     1       6.227  -0.970   1.447  1.00  0.00           H  
HETATM   70  H26 UNL     1       8.494  -0.384   1.180  1.00  0.00           H  
HETATM   71  H27 UNL     1       9.214   0.099  -1.152  1.00  0.00           H  
HETATM   72  H28 UNL     1       8.197  -1.224  -1.824  1.00  0.00           H  
HETATM   73  H29 UNL     1       9.474  -2.844  -0.358  1.00  0.00           H  
HETATM   74  H30 UNL     1      10.493  -2.064  -1.600  1.00  0.00           H  
HETATM   75  H31 UNL     1      10.247  -1.265   1.382  1.00  0.00           H  
HETATM   76  H32 UNL     1      11.169  -0.321   0.202  1.00  0.00           H  
HETATM   77  H33 UNL     1      11.870  -4.219   1.504  1.00  0.00           H  
HETATM   78  H34 UNL     1      -3.547   1.408   2.788  1.00  0.00           H  
HETATM   79  H35 UNL     1      -3.002   2.199   1.255  1.00  0.00           H  
HETATM   80  H36 UNL     1      -4.763   0.627   0.952  1.00  0.00           H  
HETATM   81  H37 UNL     1      -5.225  -2.600   3.737  1.00  0.00           H  
HETATM   82  H38 UNL     1      -5.586  -1.016   0.172  1.00  0.00           H  
HETATM   83  H39 UNL     1      -5.458  -2.850   0.257  1.00  0.00           H  
HETATM   84  H40 UNL     1      -7.360  -1.064   1.838  1.00  0.00           H  
HETATM   85  H41 UNL     1      -7.256  -2.861   1.935  1.00  0.00           H  
HETATM   86  H42 UNL     1      -7.512  -2.919  -0.547  1.00  0.00           H  
HETATM   87  H43 UNL     1      -8.230  -0.039  -0.362  1.00  0.00           H  
HETATM   88  H44 UNL     1      -7.927  -1.017  -1.774  1.00  0.00           H  
HETATM   89  H45 UNL     1     -11.164  -1.844  -0.502  1.00  0.00           H  
HETATM   90  H46 UNL     1      -2.339  -2.054  -0.861  1.00  0.00           H  
HETATM   91  H47 UNL     1      -3.965   2.077  -2.106  1.00  0.00           H  
HETATM   92  H48 UNL     1      -4.989   1.624  -0.745  1.00  0.00           H  
HETATM   93  H49 UNL     1      -7.411   1.156  -3.367  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7    8   56
CONECT    7   57
CONECT    8    9   25   58
CONECT    9   10   10   59
CONECT   10   11   60
CONECT   11   12   13   61
CONECT   12   62
CONECT   13   14   63   64
CONECT   14   15   15   65
CONECT   15   16   66
CONECT   16   17   67   68
CONECT   17   18   18   69
CONECT   18   19   70
CONECT   19   20   71   72
CONECT   20   21   73   74
CONECT   21   22   75   76
CONECT   22   23   23   24
CONECT   24   77
CONECT   25   26
CONECT   26   27   78   79
CONECT   27   28   38   80
CONECT   28   29   29
CONECT   29   30   31
CONECT   30   81
CONECT   31   32   82   83
CONECT   32   33   84   85
CONECT   33   34   35   86
CONECT   34   87   88
CONECT   35   36   36   37
CONECT   37   89
CONECT   38   39   40   40
CONECT   39   90
CONECT   40   41
CONECT   41   42   91   92
CONECT   42   43   43   44
CONECT   44   93
END
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SMILES for HMDB0062478 (11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid)

[H]C(CCCC(O)=O)=C([H])C\C([H])=C(\[H])C[C@]([H])(O)C(\[H])=C(/[H])[C@@]([H])(SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=O)[C@@]([H])(O)CCCCC
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INCHI for HMDB0062478 (11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid)

InChI=1S/C30H49N3O10S/c1-2-3-9-13-24(35)25(17-15-21(34)12-10-7-5-4-6-8-11-14-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-16-22(31)30(42)43/h4,6-7,10,15,17,21-25,34-35H,2-3,5,8-9,11-14,16,18-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b6-4?,10-7-,17-15+/t21-,22-,23-,24-,25+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(8Z,11S,12E,14R,15S)-14-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-11,15-dihydroxyicosa-5,8,12-trienoateGenerator
(8Z,11S,12E,14R,15S)-14-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-11,15-dihydroxyicosa-5,8,12-trienoateGenerator
(8Z,11S,12E,14R,15S)-14-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-11,15-dihydroxyicosa-5,8,12-trienoic acidGenerator
11S,15S-Dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoateGenerator
11(S),15(S)-Dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(e)-eicosatrienoateHMDB
11(S),15(S)-Dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(e)-eicosatrienoic acidHMDB
Chemical FormulaC30H49N3O10S
Average Molecular Weight643.79
Monoisotopic Molecular Weight643.313865964
IUPAC Name(8Z,11S,12E,14R,15S)-14-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-11,15-dihydroxyicosa-5,8,12-trienoic acid
Traditional Name(8Z,11S,12E,14R,15S)-14-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}-11,15-dihydroxyicosa-5,8,12-trienoic acid
CAS Registry NumberNot Available
SMILES
[H]C(CCCC(O)=O)=C([H])C\C([H])=C(\[H])C[C@]([H])(O)C(\[H])=C(/[H])[C@@]([H])(SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=O)[C@@]([H])(O)CCCCC
InChI Identifier
InChI=1S/C30H49N3O10S/c1-2-3-9-13-24(35)25(17-15-21(34)12-10-7-5-4-6-8-11-14-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-16-22(31)30(42)43/h4,6-7,10,15,17,21-25,34-35H,2-3,5,8-9,11-14,16,18-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b6-4?,10-7-,17-15+/t21-,22-,23-,24-,25+/m0/s1
InChI KeyJHBHHPKTNQAMGQ-VCQCUTDLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentHydroxyeicosatrienoic acids
Alternative Parents
Substituents
  • Hydroxyeicosatrienoic acid
  • Alpha peptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • L-alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Amino acid or derivatives
  • Amino acid
  • Secondary alcohol
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Thioether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organopnictogen compound
  • Primary amine
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0086 g/lALOGPS
LogP-1.22ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.46ALOGPS
logP0.67ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)2ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area243.56 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity169.95 m³·mol⁻¹ChemAxon
Polarizability69.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+254.08531661259
DarkChem[M-H]-244.03931661259
DeepCCS[M+H]+240.66130932474
DeepCCS[M-H]-238.94130932474
DeepCCS[M-2H]-273.61530932474
DeepCCS[M+Na]+247.04130932474
AllCCS[M+H]+257.732859911
AllCCS[M+H-H2O]+256.932859911
AllCCS[M+NH4]+258.532859911
AllCCS[M+Na]+258.732859911
AllCCS[M-H]-247.032859911
AllCCS[M+Na-2H]-251.932859911
AllCCS[M+HCOO]-257.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid[H]C(CCCC(O)=O)=C([H])C\C([H])=C(\[H])C[C@]([H])(O)C(\[H])=C(/[H])[C@@]([H])(SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=O)[C@@]([H])(O)CCCCC5497.1Standard polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid[H]C(CCCC(O)=O)=C([H])C\C([H])=C(\[H])C[C@]([H])(O)C(\[H])=C(/[H])[C@@]([H])(SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=O)[C@@]([H])(O)CCCCC4343.4Standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid[H]C(CCCC(O)=O)=C([H])C\C([H])=C(\[H])C[C@]([H])(O)C(\[H])=C(/[H])[C@@]([H])(SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=O)[C@@]([H])(O)CCCCC5043.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,1TMS,isomer #1CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O5119.5Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,1TMS,isomer #2CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O5233.7Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,1TMS,isomer #3CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O5126.2Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,1TMS,isomer #4CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O5045.6Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,1TMS,isomer #5CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C5081.8Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,1TMS,isomer #6CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C5118.4Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,1TMS,isomer #7CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O5140.9Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,1TMS,isomer #8CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O5253.9Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #1CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O5016.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #10CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O5025.2Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #11CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C5045.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #12CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C5089.6Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #13CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O5241.2Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #14CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O5008.7Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #15CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O4913.8Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #16CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C4947.0Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #17CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C4979.4Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #18CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O5122.6Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #19CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O4950.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #2CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O5095.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #20CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C4876.4Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #21CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C4916.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #22CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O5099.2Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #23CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C4973.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #24CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C4928.5Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #25CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C5092.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #26CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C5014.7Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #27CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C5128.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #28CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O5152.6Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #29CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O5253.7Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #3CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O4986.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #4CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O4927.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #5CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C4945.7Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #6CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C4995.4Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #7CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O5132.0Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #8CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O5121.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TMS,isomer #9CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O5095.5Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #1CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O4994.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #10CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C4964.8Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #11CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O5111.4Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #12CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O4778.4Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #13CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C4802.6Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #14CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C4839.0Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #15CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O5001.2Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #16CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C4753.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #17CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C4796.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #18CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O4980.6Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #19CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C4800.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #2CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O4867.8Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #20CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C4976.2Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #21CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C5017.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #22CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O5127.7Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #23CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O4974.9Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #24CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O4940.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #25CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C4938.0Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #26CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C4989.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #27CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O5139.0Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #28CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O4888.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #29CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C4904.7Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #3CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O4837.7Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #30CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C4943.5Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #31CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O5100.0Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #32CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C4849.4Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #33CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C4895.4Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #34CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O5083.4Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #35CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C4888.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #36CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C5064.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #37CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C5103.6Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #38CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O5203.9Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #39CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O4821.8Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #4CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C4842.5Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #40CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C4839.4Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #41CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C4873.8Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #42CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O5035.5Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #43CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C4753.5Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #44CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C4780.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #45CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O4976.0Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #46CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C4788.5Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #47CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C4985.6Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #48CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C5002.6Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #49CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O5130.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #5CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C4898.5Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #50CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C4794.9Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #51CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C4837.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #52CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O5025.0Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #53CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C4739.8Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #54CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C4946.4Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #55CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C4977.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #56CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O5139.6Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #57CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C4835.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #58CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C5009.0Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #59CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C4962.5Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #6CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O5047.6Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #60CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C5091.9Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #61CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C5041.4Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #62CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C5113.0Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #63CCCCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O5143.0Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #7CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O4943.7Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #8CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O4902.5Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,3TMS,isomer #9CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C4904.7Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,1TBDMS,isomer #1CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O5355.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,1TBDMS,isomer #2CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O5409.9Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,1TBDMS,isomer #3CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O5312.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,1TBDMS,isomer #4CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O5278.5Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,1TBDMS,isomer #5CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C5267.4Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,1TBDMS,isomer #6CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C5352.0Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,1TBDMS,isomer #7CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O5325.6Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,1TBDMS,isomer #8CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O5443.8Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #1CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O5419.7Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #10CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O5401.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #11CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C5387.5Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #12CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C5484.0Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #13CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O5581.2Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #14CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O5375.2Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #15CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O5320.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #16CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C5327.0Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #17CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C5377.4Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #18CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O5492.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #19CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O5349.0Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #2CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O5489.9Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #20CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C5283.9Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #21CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C5358.5Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #22CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O5480.5Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #23CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C5338.9Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #24CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C5335.0Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #25CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C5463.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #26CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C5417.0Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #27CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C5531.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #28CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O5513.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #29CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O)SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O5645.2Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #3CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O5378.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #4CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O5364.4Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #5CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C5343.1Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #6CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C5438.3Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #7CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O5537.4Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #8CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O5468.2Semi standard non polar33892256
11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid,2TBDMS,isomer #9CCCCC[C@H](O)[C@@H](/C=C/[C@H](C/C=C\CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O5427.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-002g-2203091000-eafbb1cc79743ed5ce312017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid 10V, Positive-QTOFsplash10-0ae9-1000169000-bc4c2334557ffb43ba4d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid 20V, Positive-QTOFsplash10-00di-9022382000-1bf68320d99aa85869c92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid 40V, Positive-QTOFsplash10-00di-9012220000-72852f0c0ee86f67a7d12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid 10V, Negative-QTOFsplash10-05fu-0115059000-ee99fdbac3ec9382b91a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid 20V, Negative-QTOFsplash10-0gi0-1129021000-d09d4397ee73be2006c22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid 40V, Negative-QTOFsplash10-0fr5-2922000000-5153614070dd89fde88c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid 10V, Negative-QTOFsplash10-0006-0020019000-a10f1e645296cab462182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid 20V, Negative-QTOFsplash10-00dl-3940032000-025b99688b89d0e60b2b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid 40V, Negative-QTOFsplash10-0007-4900000000-945ce61a6fd6c88de8912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid 10V, Positive-QTOFsplash10-054o-0122029000-eb1df841dfd66c8c75352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid 20V, Positive-QTOFsplash10-0a4i-0935257000-0365ac1c5e4a40c3bb062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11S,15S-dihydroxy-14R-(S-glutathionyl)-5Z,8Z,12E-eicosatrienoic acid 40V, Positive-QTOFsplash10-0f79-3920000000-ebf71e094ac802f6a8fc2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.