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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 23:48:43 UTC

Update Date

2021-09-26 22:48:54 UTC

HMDB ID

HMDB0242269

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid

Description

(+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid belongs to the class of organic compounds known as hydroxyeicosatetraenoic acids. These are eicosanoic acids with an attached hydroxyl group and four CC double bonds. Based on a literature review very few articles have been published on (+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+/-)-11,12-dihydroxy-5z,8z,14z,17z-eicosatetraenoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0242269
     RDKit          3D
(+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
    9.3451   -1.4520   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018   -1.1499   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982   -1.7232    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371   -1.0085    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8405    0.4475    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    0.7749   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    1.5093    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    1.8367   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.2752    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    1.8560    1.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    1.6090   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    2.9658   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    1.1054    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -0.3535    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -1.2908    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285   -1.2924   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -0.0030   -1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068    0.4676   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7768   -0.2069   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0740   -0.4746   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0413   -1.1895    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3535   -0.3976    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1362    0.6073    1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7813   -0.7541    2.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2355   -2.2233    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7406   -0.5280    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   -1.7557   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489   -1.6620   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784   -0.0963   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352   -2.8163    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -1.4824    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351    0.8793    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381    0.9593   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    0.4102   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304    1.8730    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949    2.9190   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    1.3924   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359    0.1581    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    2.7906    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    1.0670   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    3.1992   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    1.5753    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723    1.4862   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -0.6907    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -2.3438    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575   -1.9271   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.8842   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    0.6148   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136    1.4477   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319   -1.1036    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1006    0.5320    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    0.4726   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9260   -1.0970   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6015   -2.1577    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9661   -1.4204   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5957   -1.7473    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  3
 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
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END


  Mrv1652308292101582D          

 24 23  0  0  0  0            999 V2000
   -3.7638    8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242269

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=CCC=CCC(O)C(O)CC=CCC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h3-4,6,8-10,12-13,18-19,21-22H,2,5,7,11,14-17H2,1H3,(H,23,24)

> <INCHI_KEY>
DNPZYIPMAWRQQE-UHFFFAOYSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.610351090311525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11,12-dihydroxyicosa-5,8,14,17-tetraenoic acid

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.125548676999999

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.840467113303475

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840108174

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1743091647121213

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
102.985

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,12-dihydroxyicosa-5,8,14,17-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242269
     RDKit          3D
(+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
    9.3451   -1.4520   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018   -1.1499   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982   -1.7232    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371   -1.0085    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8405    0.4475    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    0.7749   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    1.5093    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    1.8367   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.2752    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    1.8560    1.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    1.6090   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    2.9658   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    1.1054    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -0.3535    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -1.2908    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285   -1.2924   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -0.0030   -1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068    0.4676   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7768   -0.2069   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0740   -0.4746   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0413   -1.1895    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3535   -0.3976    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1362    0.6073    1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7813   -0.7541    2.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2355   -2.2233    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7406   -0.5280    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   -1.7557   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489   -1.6620   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784   -0.0963   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352   -2.8163    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -1.4824    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351    0.8793    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381    0.9593   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    0.4102   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304    1.8730    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949    2.9190   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    1.3924   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359    0.1581    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    2.7906    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    1.0670   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    3.1992   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    1.5753    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723    1.4862   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -0.6907    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -2.3438    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575   -1.9271   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.8842   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    0.6148   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136    1.4477   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319   -1.1036    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1006    0.5320    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    0.4726   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9260   -1.0970   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6015   -2.1577    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9661   -1.4204   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5957   -1.7473    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  3
 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
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END

HEADER    PROTEIN                                 29-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-21         0                                  
HETATM    1  C   UNK     0      -7.026  15.964   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.359  15.194   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.359  13.654   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.693  12.884   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.693  11.344   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.359  10.574   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.359   9.034   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.026   8.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.026   6.724   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.692   5.954   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.692   4.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.358   3.644   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.358   6.724   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.359   5.954   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   10                                                            
CONECT   24    9                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0242269
HETATM    1  C1  UNL     1       9.345  -1.452  -0.033  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.002  -1.150  -0.684  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.898  -1.723   0.098  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.937  -1.009   0.624  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.841   0.448   0.500  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.554   0.775  -0.194  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.647   1.509   0.416  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.376   1.837  -0.258  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.191   1.275   0.546  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.235   1.856   1.789  1.00  0.00           O  
HETATM   11  C10 UNL     1      -0.052   1.609  -0.231  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.127   2.966  -0.402  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.326   1.105   0.427  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.242  -0.353   0.539  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.953  -1.291   0.057  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.129  -1.292  -0.799  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.637  -0.003  -1.277  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.807   0.468  -0.966  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.777  -0.207  -0.105  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.074  -0.475  -0.868  1.00  0.00           C  
HETATM   21  C19 UNL     1      -8.041  -1.189   0.052  1.00  0.00           C  
HETATM   22  C20 UNL     1      -8.354  -0.398   1.264  1.00  0.00           C  
HETATM   23  O3  UNL     1      -9.136   0.607   1.231  1.00  0.00           O  
HETATM   24  O4  UNL     1      -7.781  -0.754   2.471  1.00  0.00           O  
HETATM   25  H1  UNL     1       9.235  -2.223   0.749  1.00  0.00           H  
HETATM   26  H2  UNL     1       9.741  -0.528   0.437  1.00  0.00           H  
HETATM   27  H3  UNL     1      10.032  -1.756  -0.847  1.00  0.00           H  
HETATM   28  H4  UNL     1       7.949  -1.662  -1.694  1.00  0.00           H  
HETATM   29  H5  UNL     1       7.978  -0.096  -0.897  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.835  -2.816   0.278  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.121  -1.482   1.208  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.835   0.879   1.541  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.638   0.959  -0.026  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.362   0.410  -1.197  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.830   1.873   1.409  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.195   2.919  -0.353  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.360   1.392  -1.274  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.336   0.158   0.606  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.543   2.791   1.760  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.047   1.067  -1.217  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.910   3.199  -0.950  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.421   1.575   1.458  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.172   1.486  -0.127  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.370  -0.691   1.194  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.623  -2.344   0.337  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.957  -1.927  -0.393  1.00  0.00           H  
HETATM   47  H23 UNL     1      -2.854  -1.884  -1.768  1.00  0.00           H  
HETATM   48  H24 UNL     1      -3.028   0.615  -1.976  1.00  0.00           H  
HETATM   49  H25 UNL     1      -5.114   1.448  -1.368  1.00  0.00           H  
HETATM   50  H26 UNL     1      -5.432  -1.104   0.408  1.00  0.00           H  
HETATM   51  H27 UNL     1      -6.101   0.532   0.690  1.00  0.00           H  
HETATM   52  H28 UNL     1      -7.557   0.473  -1.162  1.00  0.00           H  
HETATM   53  H29 UNL     1      -6.926  -1.097  -1.751  1.00  0.00           H  
HETATM   54  H30 UNL     1      -7.601  -2.158   0.358  1.00  0.00           H  
HETATM   55  H31 UNL     1      -8.966  -1.420  -0.528  1.00  0.00           H  
HETATM   56  H32 UNL     1      -7.596  -1.747   2.620  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    4   30
CONECT    4    5   31
CONECT    5    6   32   33
CONECT    6    7    7   34
CONECT    7    8   35
CONECT    8    9   36   37
CONECT    9   10   11   38
CONECT   10   39
CONECT   11   12   13   40
CONECT   12   41
CONECT   13   14   42   43
CONECT   14   15   15   44
CONECT   15   16   45
CONECT   16   17   46   47
CONECT   17   18   18   48
CONECT   18   19   49
CONECT   19   20   50   51
CONECT   20   21   52   53
CONECT   21   22   54   55
CONECT   22   23   23   24
CONECT   24   56
END

HMDB0242269
     RDKit          3D
(+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
    9.3451   -1.4520   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018   -1.1499   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982   -1.7232    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371   -1.0085    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8405    0.4475    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    0.7749   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    1.5093    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    1.8367   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.2752    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    1.8560    1.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    1.6090   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    2.9658   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    1.1054    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -0.3535    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -1.2908    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285   -1.2924   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -0.0030   -1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068    0.4676   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7768   -0.2069   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0740   -0.4746   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0413   -1.1895    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3535   -0.3976    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1362    0.6073    1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7813   -0.7541    2.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2355   -2.2233    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7406   -0.5280    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   -1.7557   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489   -1.6620   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784   -0.0963   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352   -2.8163    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -1.4824    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351    0.8793    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381    0.9593   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    0.4102   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304    1.8730    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949    2.9190   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    1.3924   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359    0.1581    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    2.7906    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    1.0670   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    3.1992   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    1.5753    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723    1.4862   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -0.6907    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -2.3438    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575   -1.9271   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.8842   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    0.6148   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136    1.4477   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319   -1.1036    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1006    0.5320    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    0.4726   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9260   -1.0970   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6015   -2.1577    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9661   -1.4204   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5957   -1.7473    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  3
 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
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+/-)-11,12-dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoate	Generator

Chemical Formula

C₂₀H₃₂O₄

Average Molecular Weight

336.472

Monoisotopic Molecular Weight

336.23005951

IUPAC Name

11,12-dihydroxyicosa-5,8,14,17-tetraenoic acid

Traditional Name

11,12-dihydroxyicosa-5,8,14,17-tetraenoic acid

CAS Registry Number

Not Available

SMILES

CCC=CCC=CCC(O)C(O)CC=CCC=CCCCC(O)=O

InChI Identifier

InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h3-4,6,8-10,12-13,18-19,21-22H,2,5,7,11,14-17H2,1H3,(H,23,24)

InChI Key

DNPZYIPMAWRQQE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyeicosatetraenoic acids. These are eicosanoic acids with an attached hydroxyl group and four CC double bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosatetraenoic acids

Alternative Parents

Substituents

Hydroxyeicosatetraenoic acid
Long-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Fatty acid
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.57	ALOGPS
logP	4.13	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.82	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	102.98 m³·mol⁻¹	ChemAxon
Polarizability	39.61 Å³	ChemAxon
Number of Rings	0	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]+	179.863	30932474
DeepCCS	[M-H]-	177.505	30932474
DeepCCS	[M-2H]-	210.391	30932474
DeepCCS	[M+Na]+	185.956	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid	CCC=CCC=CCC(O)C(O)CC=CCC=CCCCC(O)=O	4361.5	Standard polar	33892256
(+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid	CCC=CCC=CCC(O)C(O)CC=CCC=CCCCC(O)=O	2398.6	Standard non polar	33892256
(+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid	CCC=CCC=CCC(O)C(O)CC=CCC=CCCCC(O)=O	2655.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014s-1911000000-fe97b28a0fb49e7ffdf6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid 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 - (+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid 10V, Positive-QTOF	splash10-0gbi-1409000000-64a36930cf664d79e6e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid 20V, Positive-QTOF	splash10-0ldi-7935000000-e05e584d85883687fbc8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid 40V, Positive-QTOF	splash10-069u-9500000000-fbeb85b52c551ca5c4a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid 10V, Negative-QTOF	splash10-000i-0009000000-4aaa8932d7441de260b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid 20V, Negative-QTOF	splash10-014r-0956000000-4d4e047634069b0dd822	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid 40V, Negative-QTOF	splash10-002b-7950000000-24d61fa643d71b999a64	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

21235153

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73229382

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid (HMDB0242269)

MOL for HMDB0242269 ((+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid)

3D MOL for HMDB0242269 ((+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid)

3D SDF for HMDB0242269 ((+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid)

3D-SDF for HMDB0242269 ((+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid)

PDB for HMDB0242269 ((+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid)

3D PDB for HMDB0242269 ((+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid)

SMILES for HMDB0242269 ((+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid)

INCHI for HMDB0242269 ((+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid)

Structure for HMDB0242269 ((+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid)

3D Structure for HMDB0242269 ((+/-)-11,12-Dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra