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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:54:27 UTC

Update Date

2022-03-07 03:17:39 UTC

HMDB ID

HMDB0060099

Secondary Accession Numbers

HMDB60099

Metabolite Identification

Common Name

11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate

Description

11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0060099
     RDKit          3D
11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate
 55 54  0  0  0  0  0  0  0  0999 V2000
   -7.7582    0.6373   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -0.6184   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648   -0.3250   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704    0.2916    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    0.5851    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256    1.5122    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    1.2383    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -0.0538    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563   -0.2969    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -1.6359    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -1.5892   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -1.2830   -1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -0.2272   -2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.7792   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.7901   -2.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    0.5144   -1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254    0.1581   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    1.2326    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2862    0.9855    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204   -0.3489    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1375   -0.5668    1.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161   -1.3947    2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -1.9753    1.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -3.0662    1.7523 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.1870    1.4290   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0695    0.9000    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6783    0.4090   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4424   -1.3337   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -1.1340   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0431    0.4307   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -1.2648   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2053   -0.4274    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2832    1.2020    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    1.0725    2.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188   -0.3670    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    2.5159    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    2.0143   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.8514    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    0.4902   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455   -2.3612   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748   -0.9136    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -2.6237   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -2.0180   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -0.0659   -3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    0.7312   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    1.8296   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    1.0556   -3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    0.5438   -2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    0.0769    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468   -0.8465   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560    1.1984   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213    2.2191   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524    1.7290    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    1.0482    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   -2.0315    2.8447 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 10 23  1  0
 23 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
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
M  RAD  1  24   2
M  END


  Mrv0541 05091313542D          

 24 23  0  0  0  0            999 V2000
   -8.0506   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927   -1.3480    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
   -4.4783   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    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
   -3.7638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    2.3645    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
   -3.7638   -0.5230    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.1105    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    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
   -3.7638    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
M  RAD  1  23   2
M  END
> <DATABASE_ID>
HMDB0060099

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C=C/C(C\C=C/C\C=C/CCCC(O)=O)O[O]

> <INCHI_IDENTIFIER>
InChI=1S/C20H31O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+

> <INCHI_KEY>
CUVDHYYMVDOGDE-RLZWZWKOSA-N

> <FORMULA>
C20H31O4

> <MOLECULAR_WEIGHT>
335.4577

> <EXACT_MASS>
335.22223448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.59734988973663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4Z,7Z,11E,13Z)-1-carboxynonadeca-4,7,11,13-tetraen-10-yl]peroxy

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.890680463333333

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840527788

> <JCHEM_PKA_STRONGEST_BASIC>
-6.075387838115484

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
101.69799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4Z,7Z,11E,13Z)-1-carboxynonadeca-4,7,11,13-tetraen-10-yl]peroxy

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060099
     RDKit          3D
11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate
 55 54  0  0  0  0  0  0  0  0999 V2000
   -7.7582    0.6373   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -0.6184   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648   -0.3250   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704    0.2916    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    0.5851    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256    1.5122    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    1.2383    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -0.0538    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563   -0.2969    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -1.6359    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -1.5892   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -1.2830   -1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -0.2272   -2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.7792   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.7901   -2.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    0.5144   -1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254    0.1581   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    1.2326    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2862    0.9855    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204   -0.3489    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1375   -0.5668    1.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161   -1.3947    2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -1.9753    1.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -3.0662    1.7523 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.1870    1.4290   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0695    0.9000    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6783    0.4090   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4424   -1.3337   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -1.1340   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0431    0.4307   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -1.2648   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2053   -0.4274    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2832    1.2020    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    1.0725    2.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188   -0.3670    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    2.5159    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    2.0143   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.8514    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    0.4902   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455   -2.3612   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748   -0.9136    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -2.6237   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -2.0180   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -0.0659   -3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    0.7312   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    1.8296   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    1.0556   -3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    0.5438   -2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    0.0769    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468   -0.8465   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560    1.1984   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213    2.2191   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524    1.7290    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    1.0482    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   -2.0315    2.8447 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 10 23  1  0
 23 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
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
M  RAD  1  24   2
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     -15.028  -2.516   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.694  -3.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.361  -2.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.027  -3.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.693  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.359  -3.286   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.691   3.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.026  -2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.025   4.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.026  -0.976   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.358   3.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.692  -0.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.692   1.334   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      -7.026   3.644   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -7.026   2.104   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    7                                                       
CONECT    6    8    9                                                       
CONECT    7    5   10                                                       
CONECT    8    6   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   19                                                       
CONECT   18   15   20                                                       
CONECT   19   16   17   24                                                  
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   24                                                            
CONECT   24   19   23                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0060099
HETATM    1  C1  UNL     1      -7.758   0.637  -0.849  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.916  -0.618  -0.716  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.565  -0.325  -0.143  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.670   0.292   1.232  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.297   0.585   1.810  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.526   1.512   0.989  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.368   1.238   0.437  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.728  -0.054   0.598  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.556  -0.297   0.027  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.086  -1.636   0.205  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.476  -1.589  -0.458  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.239  -1.283  -1.869  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.722  -0.227  -2.450  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.557   0.779  -1.771  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.854   0.790  -2.502  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.981   0.514  -1.940  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.125   0.158  -0.522  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.052   1.233   0.079  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.286   0.986   1.539  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.920  -0.349   1.701  1.00  0.00           C  
HETATM   21  O1  UNL     1       8.138  -0.567   1.457  1.00  0.00           O  
HETATM   22  O2  UNL     1       6.116  -1.395   2.143  1.00  0.00           O  
HETATM   23  O3  UNL     1       0.169  -1.975   1.542  1.00  0.00           O  
HETATM   24  O4  UNL     1      -0.535  -3.066   1.752  1.00  0.00           O  
HETATM   25  H1  UNL     1      -7.187   1.429  -1.345  1.00  0.00           H  
HETATM   26  H2  UNL     1      -8.070   0.900   0.196  1.00  0.00           H  
HETATM   27  H3  UNL     1      -8.678   0.409  -1.414  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.442  -1.334  -0.054  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.788  -1.134  -1.694  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.043   0.431  -0.789  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.015  -1.265  -0.052  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.205  -0.427   1.873  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.283   1.202   1.137  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.516   1.072   2.810  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.819  -0.367   2.069  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.959   2.516   0.828  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.884   2.014  -0.156  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.151  -0.851   1.165  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.106   0.490  -0.551  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.546  -2.361  -0.344  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.075  -0.914   0.124  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.872  -2.624  -0.300  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.609  -2.018  -2.433  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.505  -0.066  -3.500  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.617   0.731  -0.696  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.100   1.830  -1.956  1.00  0.00           H  
HETATM   47  H23 UNL     1       3.778   1.056  -3.577  1.00  0.00           H  
HETATM   48  H24 UNL     1       5.902   0.544  -2.549  1.00  0.00           H  
HETATM   49  H25 UNL     1       4.238   0.077   0.079  1.00  0.00           H  
HETATM   50  H26 UNL     1       5.647  -0.846  -0.420  1.00  0.00           H  
HETATM   51  H27 UNL     1       7.056   1.198  -0.420  1.00  0.00           H  
HETATM   52  H28 UNL     1       5.621   2.219  -0.139  1.00  0.00           H  
HETATM   53  H29 UNL     1       7.052   1.729   1.865  1.00  0.00           H  
HETATM   54  H30 UNL     1       5.373   1.048   2.148  1.00  0.00           H  
HETATM   55  H31 UNL     1       6.445  -2.032   2.845  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    7   36
CONECT    7    8   37
CONECT    8    9    9   38
CONECT    9   10   39
CONECT   10   11   23   40
CONECT   11   12   41   42
CONECT   12   13   13   43
CONECT   13   14   44
CONECT   14   15   45   46
CONECT   15   16   16   47
CONECT   16   17   48
CONECT   17   18   49   50
CONECT   18   19   51   52
CONECT   19   20   53   54
CONECT   20   21   21   22
CONECT   22   55
CONECT   23   24
END

HMDB0060099
     RDKit          3D
11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate
 55 54  0  0  0  0  0  0  0  0999 V2000
   -7.7582    0.6373   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -0.6184   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648   -0.3250   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704    0.2916    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    0.5851    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256    1.5122    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    1.2383    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -0.0538    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563   -0.2969    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -1.6359    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -1.5892   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -1.2830   -1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -0.2272   -2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.7792   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.7901   -2.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    0.5144   -1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254    0.1581   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    1.2326    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2862    0.9855    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204   -0.3489    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1375   -0.5668    1.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161   -1.3947    2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -1.9753    1.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -3.0662    1.7523 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.1870    1.4290   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0695    0.9000    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6783    0.4090   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4424   -1.3337   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -1.1340   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0431    0.4307   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -1.2648   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2053   -0.4274    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2832    1.2020    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    1.0725    2.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188   -0.3670    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    2.5159    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    2.0143   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.8514    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    0.4902   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455   -2.3612   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748   -0.9136    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -2.6237   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -2.0180   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -0.0659   -3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    0.7312   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    1.8296   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    1.0556   -3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    0.5438   -2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    0.0769    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468   -0.8465   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560    1.1984   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213    2.2191   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524    1.7290    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    1.0482    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   -2.0315    2.8447 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 10 23  1  0
 23 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
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
M  RAD  1  24   2
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-Peroxy-5Z,8Z,12E,14Z-eicosatetraenoic acid	Generator

Chemical Formula

C₂₀H₃₁O₄

Average Molecular Weight

335.4577

Monoisotopic Molecular Weight

335.22223448

IUPAC Name

[(4Z,7Z,11E,13Z)-1-carboxynonadeca-4,7,11,13-tetraen-10-yl]peroxy

Traditional Name

[(4Z,7Z,11E,13Z)-1-carboxynonadeca-4,7,11,13-tetraen-10-yl]peroxy

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C=C/C(C\C=C/C\C=C/CCCC(O)=O)O[O]

InChI Identifier

InChI=1S/C20H31O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+

InChI Key

CUVDHYYMVDOGDE-RLZWZWKOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Hydroperoxy fatty acid
Unsaturated fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060099)

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	0.0017 g/L	ALOGPS
logP	5.89	ALOGPS
logP	5.89	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.82	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	101.7 m³·mol⁻¹	ChemAxon
Polarizability	38.6 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	193.395	31661259
DarkChem	[M-H]-	192.058	31661259
DeepCCS	[M+H]+	192.279	30932474
DeepCCS	[M-H]-	189.921	30932474
DeepCCS	[M-2H]-	222.807	30932474
DeepCCS	[M+Na]+	198.372	30932474
AllCCS	[M+H]+	190.0	32859911
AllCCS	[M+H-H2O]+	187.2	32859911
AllCCS	[M+NH4]+	192.6	32859911
AllCCS	[M+Na]+	193.3	32859911
AllCCS	[M-H]-	187.9	32859911
AllCCS	[M+Na-2H]-	189.7	32859911
AllCCS	[M+HCOO]-	191.8	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate,1TMS,isomer #1	CCCCC/C=C\C=C\C(C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C)O[O]	2723.9	Semi standard non polar	33892256
11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate,1TBDMS,isomer #1	CCCCC/C=C\C=C\C(C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[O]	2961.9	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-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000e-7491000000-bcd925dab7b25b0caa2d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate GC-MS (1 TMS) - 70eV, Positive	splash10-002o-9283000000-10ffb0bfed386a8b72d1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate 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-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate 10V, Positive-QTOF	splash10-014i-0129000000-8f2a80922a1a49a4c400	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate 20V, Positive-QTOF	splash10-0693-0982000000-a6c5c38d8e73cbf10070	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate 40V, Positive-QTOF	splash10-05fr-3940000000-cc177d8015def1aba9ff	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate 10V, Negative-QTOF	splash10-0159-0249000000-ce2634ae6c69df956ee4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate 20V, Negative-QTOF	splash10-01bi-0697000000-14064ea4721d7f6a10af	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate 40V, Negative-QTOF	splash10-0600-6951000000-d38476059ec578432692	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

131769821

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

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 11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate (HMDB0060099)

MOL for HMDB0060099 (11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate)

3D MOL for HMDB0060099 (11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate)

3D SDF for HMDB0060099 (11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate)

3D-SDF for HMDB0060099 (11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate)

PDB for HMDB0060099 (11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate)

3D PDB for HMDB0060099 (11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate)

SMILES for HMDB0060099 (11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate)

INCHI for HMDB0060099 (11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate)

Structure for HMDB0060099 (11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate)

3D Structure for HMDB0060099 (11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra