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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:54:52 UTC

Update Date

2022-03-07 03:17:39 UTC

HMDB ID

HMDB0060105

Secondary Accession Numbers

HMDB60105

Metabolite Identification

Common Name

12,20-DiHETE

Description

12,20-DiHETE 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. 12,20-DiHETE is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0060105
     RDKit          3D
12,20-DiHETE
 56 55  0  0  0  0  0  0  0  0999 V2000
  -10.0714   -0.3851   -1.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5910    0.0811   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7834    1.4067   -0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7934   -0.7786    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6781    0.0799    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864    0.6004   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1673   -0.4754   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -0.6258   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    0.2604   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    0.8620   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920    0.6598   -1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -0.1458   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -0.2708   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -1.0965    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044   -1.4275    1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -0.2975    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.0767   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136   -0.3171   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -1.1363    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206   -0.4230    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429   -0.0766    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3157    0.6242    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4647    0.9951    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4551    1.6437    1.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2702    1.6403    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4132   -1.2146    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3891   -1.6137   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1429   -0.5078    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1048    0.9741    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1342    1.3405   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5027    1.2077   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040   -1.1900   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433   -1.4621   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -0.2806   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    1.1087   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    1.4862   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    1.1238   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.6692    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.2210   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -2.0252   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -0.7643    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -0.7701    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    0.6675    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    0.7091   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634    0.0157   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042   -2.0190    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -1.5558    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -1.0059    2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210    0.5584    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386   -1.0410    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8748    0.4961   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6056   -0.0592    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8966    1.5458    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035    0.1083   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0574    1.7222   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4717    1.3200    2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
M  END


  Mrv0541 05091313542D          

 24 23  0  0  0  0            999 V2000
   -1.8118   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0987   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060105

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c21-18-14-10-6-5-8-12-16-19(22)15-11-7-3-1-2-4-9-13-17-20(23)24/h2-4,7-8,11-12,15,19,21-22H,1,5-6,9-10,13-14,16-18H2,(H,23,24)/b4-2-,7-3-,12-8-,15-11+

> <INCHI_KEY>
NUPDGIJXOAHJRW-LNESKJDXSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.06431684014791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,10E,14Z)-12,20-dihydroxyicosa-5,8,10,14-tetraenoic acid

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
3.919681127333333

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.843936486031904

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.889630702052666

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4584228212357058

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
103.39819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,10E,14Z)-12,20-dihydroxyicosa-5,8,10,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060105
     RDKit          3D
12,20-DiHETE
 56 55  0  0  0  0  0  0  0  0999 V2000
  -10.0714   -0.3851   -1.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5910    0.0811   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7834    1.4067   -0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7934   -0.7786    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6781    0.0799    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864    0.6004   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1673   -0.4754   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -0.6258   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    0.2604   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    0.8620   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920    0.6598   -1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -0.1458   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -0.2708   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -1.0965    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044   -1.4275    1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -0.2975    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.0767   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136   -0.3171   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -1.1363    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206   -0.4230    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429   -0.0766    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3157    0.6242    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4647    0.9951    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4551    1.6437    1.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2702    1.6403    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4132   -1.2146    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3891   -1.6137   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1429   -0.5078    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1048    0.9741    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1342    1.3405   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5027    1.2077   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040   -1.1900   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433   -1.4621   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -0.2806   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    1.1087   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    1.4862   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    1.1238   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.6692    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.2210   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -2.0252   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -0.7643    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -0.7701    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    0.6675    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    0.7091   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634    0.0157   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042   -2.0190    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -1.5558    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -1.0059    2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210    0.5584    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386   -1.0410    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8748    0.4961   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6056   -0.0592    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8966    1.5458    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035    0.1083   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0574    1.7222   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4717    1.3200    2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.382  -3.493   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.382  -1.953   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.048  -4.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.716  -1.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.715  -3.493   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.049  -1.953   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.715  -1.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.383  -1.183   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.619  -1.183   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.953   1.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.717  -1.953   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.619   0.357   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.051  -1.183   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.715   1.127   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -11.384  -1.953   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.051   0.357   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    9                                                       
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    3   11                                                       
CONECT    8    5   12                                                       
CONECT    9    4   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   19                                                       
CONECT   17   13   20                                                       
CONECT   18   14   21                                                       
CONECT   19   15   16   22                                                  
CONECT   20   17   23   24                                                  
CONECT   21   18                                                            
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24   20                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0060105
HETATM    1  O1  UNL     1     -10.071  -0.385  -1.917  1.00  0.00           O  
HETATM    2  C1  UNL     1      -9.591   0.081  -0.859  1.00  0.00           C  
HETATM    3  O2  UNL     1      -9.783   1.407  -0.501  1.00  0.00           O  
HETATM    4  C2  UNL     1      -8.793  -0.779   0.051  1.00  0.00           C  
HETATM    5  C3  UNL     1      -7.678   0.080   0.622  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.786   0.600  -0.506  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.167  -0.475  -1.259  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.867  -0.626  -1.357  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.857   0.260  -0.727  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.980   0.862  -1.768  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.692   0.660  -1.763  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.004  -0.146  -0.774  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.329  -0.271  -0.884  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.031  -1.096   0.132  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.204  -1.427   1.180  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.197  -0.298   0.701  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.162   0.077  -0.347  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.414  -0.317  -0.289  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.988  -1.136   0.766  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.121  -0.423   1.486  1.00  0.00           C  
HETATM   21  C18 UNL     1       7.243  -0.077   0.521  1.00  0.00           C  
HETATM   22  C19 UNL     1       8.316   0.624   1.323  1.00  0.00           C  
HETATM   23  C20 UNL     1       9.465   0.995   0.426  1.00  0.00           C  
HETATM   24  O4  UNL     1      10.455   1.644   1.174  1.00  0.00           O  
HETATM   25  H1  UNL     1     -10.270   1.640   0.361  1.00  0.00           H  
HETATM   26  H2  UNL     1      -9.413  -1.215   0.859  1.00  0.00           H  
HETATM   27  H3  UNL     1      -8.389  -1.614  -0.545  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.143  -0.508   1.366  1.00  0.00           H  
HETATM   29  H5  UNL     1      -8.105   0.974   1.115  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.134   1.340  -0.043  1.00  0.00           H  
HETATM   31  H7  UNL     1      -7.503   1.208  -1.142  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.804  -1.190  -1.768  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.443  -1.462  -1.943  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.236  -0.281  -0.010  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.290   1.109  -0.170  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.409   1.486  -2.555  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.097   1.124  -2.548  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.428  -0.669   0.052  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.861   0.221  -1.692  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.356  -2.025  -0.361  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.121  -0.764   1.885  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.579  -0.770   1.588  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.714   0.668   1.051  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.810   0.709  -1.202  1.00  0.00           H  
HETATM   45  H21 UNL     1       5.063   0.016  -1.127  1.00  0.00           H  
HETATM   46  H22 UNL     1       5.504  -2.019   0.263  1.00  0.00           H  
HETATM   47  H23 UNL     1       4.339  -1.556   1.519  1.00  0.00           H  
HETATM   48  H24 UNL     1       6.494  -1.006   2.341  1.00  0.00           H  
HETATM   49  H25 UNL     1       5.721   0.558   1.844  1.00  0.00           H  
HETATM   50  H26 UNL     1       7.639  -1.041   0.144  1.00  0.00           H  
HETATM   51  H27 UNL     1       6.875   0.496  -0.328  1.00  0.00           H  
HETATM   52  H28 UNL     1       8.606  -0.059   2.136  1.00  0.00           H  
HETATM   53  H29 UNL     1       7.897   1.546   1.773  1.00  0.00           H  
HETATM   54  H30 UNL     1       9.903   0.108  -0.058  1.00  0.00           H  
HETATM   55  H31 UNL     1       9.057   1.722  -0.337  1.00  0.00           H  
HETATM   56  H32 UNL     1      10.472   1.320   2.101  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8    8   32
CONECT    8    9   33
CONECT    9   10   34   35
CONECT   10   11   11   36
CONECT   11   12   37
CONECT   12   13   13   38
CONECT   13   14   39
CONECT   14   15   16   40
CONECT   15   41
CONECT   16   17   42   43
CONECT   17   18   18   44
CONECT   18   19   45
CONECT   19   20   46   47
CONECT   20   21   48   49
CONECT   21   22   50   51
CONECT   22   23   52   53
CONECT   23   24   54   55
CONECT   24   56
END

HMDB0060105
     RDKit          3D
12,20-DiHETE
 56 55  0  0  0  0  0  0  0  0999 V2000
  -10.0714   -0.3851   -1.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5910    0.0811   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7834    1.4067   -0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7934   -0.7786    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6781    0.0799    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864    0.6004   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1673   -0.4754   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -0.6258   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    0.2604   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    0.8620   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920    0.6598   -1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -0.1458   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -0.2708   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -1.0965    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044   -1.4275    1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -0.2975    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.0767   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136   -0.3171   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -1.1363    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206   -0.4230    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429   -0.0766    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3157    0.6242    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4647    0.9951    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4551    1.6437    1.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2702    1.6403    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4132   -1.2146    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3891   -1.6137   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1429   -0.5078    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1048    0.9741    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1342    1.3405   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5027    1.2077   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040   -1.1900   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433   -1.4621   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -0.2806   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    1.1087   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    1.4862   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    1.1238   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.6692    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.2210   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -2.0252   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -0.7643    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -0.7701    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    0.6675    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    0.7091   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634    0.0157   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042   -2.0190    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -1.5558    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -1.0059    2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210    0.5584    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386   -1.0410    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8748    0.4961   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6056   -0.0592    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8966    1.5458    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035    0.1083   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0574    1.7222   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4717    1.3200    2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5Z,8Z,10E,14Z)-12,20-Dihydroxyicosatetraenoic acid	ChEBI
12,20-Dihydroxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid	ChEBI
(5Z,8Z,10E,14Z)-12,20-Dihydroxyicosatetraenoate	Generator
12,20-Dihydroxy-(5Z,8Z,10E,14Z)-icosatetraenoate	Generator
12,20-Dihydroxy-5,8,10,14-eicosatetraenoic acid	MeSH
12,20-Dihydroxy-5,8,10,14-icosatetraenoic acid	MeSH

Chemical Formula

C₂₀H₃₂O₄

Average Molecular Weight

336.4657

Monoisotopic Molecular Weight

336.230059512

IUPAC Name

(5Z,8Z,10E,14Z)-12,20-dihydroxyicosa-5,8,10,14-tetraenoic acid

Traditional Name

(5Z,8Z,10E,14Z)-12,20-dihydroxyicosa-5,8,10,14-tetraenoic acid

CAS Registry Number

Not Available

SMILES

OCCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC(O)=O

InChI Identifier

InChI=1S/C20H32O4/c21-18-14-10-6-5-8-12-16-19(22)15-11-7-3-1-2-4-9-13-17-20(23)24/h2-4,7-8,11-12,15,19,21-22H,1,5-6,9-10,13-14,16-18H2,(H,23,24)/b4-2-,7-3-,12-8-,15-11+

InChI Key

NUPDGIJXOAHJRW-LNESKJDXSA-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
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060105)

Source

Exogenous

Exogenous (HMDB: HMDB0060105)

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
Water Solubility	0.013 g/L	ALOGPS
logP	5.15	ALOGPS
logP	3.92	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	-1.5	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	15	ChemAxon
Refractivity	103.4 m³·mol⁻¹	ChemAxon
Polarizability	40.06 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
DarkChem	[M+H]+	187.982	31661259
DarkChem	[M-H]-	190.118	31661259
DeepCCS	[M+H]+	191.212	30932474
DeepCCS	[M-H]-	188.854	30932474
DeepCCS	[M-2H]-	221.74	30932474
DeepCCS	[M+Na]+	197.306	30932474
AllCCS	[M+H]+	187.1	32859911
AllCCS	[M+H-H2O]+	184.3	32859911
AllCCS	[M+NH4]+	189.6	32859911
AllCCS	[M+Na]+	190.3	32859911
AllCCS	[M-H]-	187.5	32859911
AllCCS	[M+Na-2H]-	189.3	32859911
AllCCS	[M+HCOO]-	191.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12,20-DiHETE	OCCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC(O)=O	4440.7	Standard polar	33892256
12,20-DiHETE	OCCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC(O)=O	2507.5	Standard non polar	33892256
12,20-DiHETE	OCCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC(O)=O	2846.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12,20-DiHETE,1TMS,isomer #1	C[Si](C)(C)OCCCCC/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O	3005.8	Semi standard non polar	33892256
12,20-DiHETE,1TMS,isomer #2	C[Si](C)(C)OC(/C=C/C=C\C/C=C\CCCC(=O)O)C/C=C\CCCCCO	2996.5	Semi standard non polar	33892256
12,20-DiHETE,1TMS,isomer #3	C[Si](C)(C)OC(=O)CCC/C=C\C/C=C\C=C\C(O)C/C=C\CCCCCO	2882.6	Semi standard non polar	33892256
12,20-DiHETE,2TMS,isomer #1	C[Si](C)(C)OCCCCC/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O)O[Si](C)(C)C	3052.7	Semi standard non polar	33892256
12,20-DiHETE,2TMS,isomer #2	C[Si](C)(C)OCCCCC/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C	2950.2	Semi standard non polar	33892256
12,20-DiHETE,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC/C=C\C/C=C\C=C\C(C/C=C\CCCCCO)O[Si](C)(C)C	2948.8	Semi standard non polar	33892256
12,20-DiHETE,3TMS,isomer #1	C[Si](C)(C)OCCCCC/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2953.3	Semi standard non polar	33892256
12,20-DiHETE,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCC/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O	3238.9	Semi standard non polar	33892256
12,20-DiHETE,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(/C=C/C=C\C/C=C\CCCC(=O)O)C/C=C\CCCCCO	3245.9	Semi standard non polar	33892256
12,20-DiHETE,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C/C=C\C=C\C(O)C/C=C\CCCCCO	3115.3	Semi standard non polar	33892256
12,20-DiHETE,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCC/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3510.4	Semi standard non polar	33892256
12,20-DiHETE,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCCCC/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3433.1	Semi standard non polar	33892256
12,20-DiHETE,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C/C=C\C=C\C(C/C=C\CCCCCO)O[Si](C)(C)C(C)(C)C	3425.1	Semi standard non polar	33892256
12,20-DiHETE,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCC/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3715.2	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 - 12,20-DiHETE GC-MS (Non-derivatized) - 70eV, Positive	splash10-02vi-3794000000-1f0572ce411b63b363af	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12,20-DiHETE GC-MS (3 TMS) - 70eV, Positive	splash10-000i-8915770000-07cf97cb65925ba3bfd7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12,20-DiHETE GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12,20-DiHETE 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 - 12,20-DiHETE 10V, Positive-QTOF	splash10-0gb9-0019000000-2a5555b14612e26137c3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,20-DiHETE 20V, Positive-QTOF	splash10-0v4i-0779000000-f56ecd8aff9966044fff	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,20-DiHETE 40V, Positive-QTOF	splash10-0a59-6690000000-53a5d564a05700f2b3e8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,20-DiHETE 10V, Negative-QTOF	splash10-00kr-0019000000-963466c70ff34b492aec	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,20-DiHETE 20V, Negative-QTOF	splash10-00kr-1169000000-e225bf1afef3d42a7bf3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,20-DiHETE 40V, Negative-QTOF	splash10-0a4l-9540000000-b99df91af5d0fc4e1a14	2017-10-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44306544

PDB ID

Not Available

ChEBI ID

90990

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 12,20-DiHETE (HMDB0060105)

MOL for HMDB0060105 (12,20-DiHETE)

3D MOL for HMDB0060105 (12,20-DiHETE)

3D SDF for HMDB0060105 (12,20-DiHETE)

3D-SDF for HMDB0060105 (12,20-DiHETE)

PDB for HMDB0060105 (12,20-DiHETE)

3D PDB for HMDB0060105 (12,20-DiHETE)

SMILES for HMDB0060105 (12,20-DiHETE)

INCHI for HMDB0060105 (12,20-DiHETE)

Structure for HMDB0060105 (12,20-DiHETE)

3D Structure for HMDB0060105 (12,20-DiHETE)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra