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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:26 UTC

Update Date

2022-03-07 02:52:47 UTC

HMDB ID

HMDB0031013

Secondary Accession Numbers

HMDB31013

Metabolite Identification

Common Name

Catelaidic acid

Description

Catelaidic acid, also known as catelaidate or cetoleic acid, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review a significant number of articles have been published on Catelaidic acid.

Structure

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

HMDB0031013
     RDKit          3D
Catelaidic acid
 66 65  0  0  0  0  0  0  0  0999 V2000
    8.4268    3.6901    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6547    2.2549    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3204    1.5626    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403    0.1163    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101   -0.4427    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719   -1.8717   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456   -2.3710   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -1.5802   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -2.0931   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463   -2.0223    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530   -2.5485    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -1.8756    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -2.4243    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -1.5068   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585   -1.9354   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932   -1.9644    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985   -0.6561    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9082    0.4405    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767    1.7466    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5856    2.8227    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9796    2.5018   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4186    3.6527   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7662    4.0494   -2.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6213    4.3238   -0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    4.4019    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3410    3.9218    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8554    3.8678    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3642    1.7083    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0318    2.2676   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587    2.0486   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356    1.5541    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186    0.0726   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1135   -0.4662    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241   -0.3784    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227    0.2568   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426   -2.0814   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5457   -2.4616    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -3.4286   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -2.3332    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -0.5029   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -1.6999   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -1.4891   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -3.1475   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -2.5750    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.9498    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -3.5626   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -0.8598    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519   -2.3895    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -3.4612    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -0.4728   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -1.6078   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023   -1.2667   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552   -2.9657   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -2.7277    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364   -2.2434    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0447   -0.8221    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -0.3265    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130    0.5924   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534    0.1683   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491    2.0409    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5869    1.5682    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9274    3.0217   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644    3.7829    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0310    1.6092   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6543    2.4449    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5605    5.0219   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 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
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 24 66  1  0
M  END


  Mrv1652307191923592D          

 24 23  0  0  0  0            999 V2000
 9999.147410000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.862610001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.577410000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.292310001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.007910000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.721610001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.437310000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.150910001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.866610000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.582310001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.295910000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.011610001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.729310000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.443010001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.158610000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.432710001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.717710000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.002910001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.287810000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.573010001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.856010000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.141210001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.426310000.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.141210001.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031013

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC\C=C\CCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11+

> <INCHI_KEY>
KJDZDTDNIULJBE-VAWYXSNFSA-N

> <FORMULA>
C22H42O2

> <MOLECULAR_WEIGHT>
338.5677

> <EXACT_MASS>
338.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.22007131750608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11E)-docos-11-enoic acid

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
8.562073111

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
105.80619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-docos-11-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031013
     RDKit          3D
Catelaidic acid
 66 65  0  0  0  0  0  0  0  0999 V2000
    8.4268    3.6901    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6547    2.2549    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3204    1.5626    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403    0.1163    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101   -0.4427    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719   -1.8717   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456   -2.3710   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -1.5802   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -2.0931   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463   -2.0223    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530   -2.5485    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -1.8756    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -2.4243    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -1.5068   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585   -1.9354   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932   -1.9644    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985   -0.6561    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9082    0.4405    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767    1.7466    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5856    2.8227    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9796    2.5018   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4186    3.6527   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7662    4.0494   -2.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6213    4.3238   -0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    4.4019    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3410    3.9218    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8554    3.8678    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3642    1.7083    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0318    2.2676   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587    2.0486   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356    1.5541    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186    0.0726   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1135   -0.4662    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241   -0.3784    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227    0.2568   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426   -2.0814   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5457   -2.4616    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -3.4286   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -2.3332    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -0.5029   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -1.6999   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -1.4891   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -3.1475   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -2.5750    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.9498    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -3.5626   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -0.8598    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519   -2.3895    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -3.4612    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -0.4728   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -1.6078   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023   -1.2667   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552   -2.9657   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -2.7277    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364   -2.2434    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0447   -0.8221    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -0.3265    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130    0.5924   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534    0.1683   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491    2.0409    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5869    1.5682    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9274    3.0217   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644    3.7829    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0310    1.6092   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6543    2.4449    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5605    5.0219   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 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
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 24 66  1  0
M  END

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-19         0                                  
HETATM    1  C   UNK     0    8665.0758667.915   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.4108668.684   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8667.7458667.915   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8669.0798668.684   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8670.4158667.915   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8671.7478668.684   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8673.0838667.915   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8674.4158668.684   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8675.7518667.915   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8677.0878668.684   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8678.4198667.915   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8679.7558668.684   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8681.0958667.915   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8682.4278668.684   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8683.7638667.915   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8663.7418668.684   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8662.4068667.915   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8661.0728668.684   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8659.7378667.915   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8658.4038668.684   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8657.0658667.915   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8655.7308668.684   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8654.3968667.915   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8655.7308670.225   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
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                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    1   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0031013
HETATM    1  C1  UNL     1       8.427   3.690   1.023  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.655   2.255   0.567  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.320   1.563   0.553  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.440   0.116   0.107  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.010  -0.443   0.148  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.972  -1.872  -0.284  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.546  -2.371  -0.218  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.653  -1.580  -1.106  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.237  -2.093  -1.054  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.646  -2.022   0.333  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.253  -2.549   0.215  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.831  -1.876   0.515  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.212  -2.424   0.386  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.938  -1.507  -0.588  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.359  -1.935  -0.820  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.193  -1.964   0.419  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.298  -0.656   1.131  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.908   0.440   0.276  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.977   1.747   1.037  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.586   2.823   0.153  1.00  0.00           C  
HETATM   21  C21 UNL     1      -7.980   2.502  -0.295  1.00  0.00           C  
HETATM   22  C22 UNL     1      -8.419   3.653  -1.157  1.00  0.00           C  
HETATM   23  O1  UNL     1      -7.766   4.049  -2.145  1.00  0.00           O  
HETATM   24  O2  UNL     1      -9.621   4.324  -0.845  1.00  0.00           O  
HETATM   25  H1  UNL     1       8.816   4.402   0.270  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.341   3.922   1.117  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.855   3.868   2.022  1.00  0.00           H  
HETATM   28  H4  UNL     1       9.364   1.708   1.233  1.00  0.00           H  
HETATM   29  H5  UNL     1       9.032   2.268  -0.471  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.659   2.049  -0.208  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.836   1.554   1.552  1.00  0.00           H  
HETATM   32  H8  UNL     1       7.819   0.073  -0.933  1.00  0.00           H  
HETATM   33  H9  UNL     1       8.113  -0.466   0.735  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.624  -0.378   1.184  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.423   0.257  -0.473  1.00  0.00           H  
HETATM   36  H12 UNL     1       6.443  -2.081  -1.251  1.00  0.00           H  
HETATM   37  H13 UNL     1       6.546  -2.462   0.478  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.545  -3.429  -0.598  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.186  -2.333   0.837  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.601  -0.503  -0.835  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.972  -1.700  -2.182  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.649  -1.489  -1.777  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.275  -3.148  -1.432  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.222  -2.575   1.097  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.670  -0.950   0.631  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.142  -3.563  -0.146  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.723  -0.860   0.876  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.652  -2.390   1.402  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.236  -3.461   0.050  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.872  -0.473  -0.249  1.00  0.00           H  
HETATM   51  H27 UNL     1      -2.410  -1.608  -1.563  1.00  0.00           H  
HETATM   52  H28 UNL     1      -4.802  -1.267  -1.576  1.00  0.00           H  
HETATM   53  H29 UNL     1      -4.355  -2.966  -1.243  1.00  0.00           H  
HETATM   54  H30 UNL     1      -4.855  -2.728   1.129  1.00  0.00           H  
HETATM   55  H31 UNL     1      -6.236  -2.243   0.099  1.00  0.00           H  
HETATM   56  H32 UNL     1      -6.045  -0.822   1.964  1.00  0.00           H  
HETATM   57  H33 UNL     1      -4.376  -0.327   1.631  1.00  0.00           H  
HETATM   58  H34 UNL     1      -5.313   0.592  -0.645  1.00  0.00           H  
HETATM   59  H35 UNL     1      -6.953   0.168  -0.013  1.00  0.00           H  
HETATM   60  H36 UNL     1      -4.949   2.041   1.314  1.00  0.00           H  
HETATM   61  H37 UNL     1      -6.587   1.568   1.940  1.00  0.00           H  
HETATM   62  H38 UNL     1      -5.927   3.022  -0.711  1.00  0.00           H  
HETATM   63  H39 UNL     1      -6.664   3.783   0.742  1.00  0.00           H  
HETATM   64  H40 UNL     1      -8.031   1.609  -0.953  1.00  0.00           H  
HETATM   65  H41 UNL     1      -8.654   2.445   0.578  1.00  0.00           H  
HETATM   66  H42 UNL     1      -9.561   5.022  -0.105  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   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   12   46
CONECT   12   13   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   58   59
CONECT   19   20   60   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   23   24
CONECT   24   66
END

HMDB0031013
     RDKit          3D
Catelaidic acid
 66 65  0  0  0  0  0  0  0  0999 V2000
    8.4268    3.6901    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6547    2.2549    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3204    1.5626    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403    0.1163    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101   -0.4427    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719   -1.8717   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456   -2.3710   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -1.5802   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -2.0931   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463   -2.0223    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530   -2.5485    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -1.8756    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -2.4243    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -1.5068   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585   -1.9354   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932   -1.9644    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985   -0.6561    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9082    0.4405    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767    1.7466    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5856    2.8227    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9796    2.5018   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4186    3.6527   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7662    4.0494   -2.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6213    4.3238   -0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    4.4019    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3410    3.9218    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8554    3.8678    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3642    1.7083    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0318    2.2676   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587    2.0486   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356    1.5541    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186    0.0726   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1135   -0.4662    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241   -0.3784    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227    0.2568   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426   -2.0814   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5457   -2.4616    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -3.4286   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -2.3332    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -0.5029   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -1.6999   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -1.4891   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -3.1475   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -2.5750    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.9498    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -3.5626   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -0.8598    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519   -2.3895    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -3.4612    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -0.4728   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -1.6078   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023   -1.2667   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552   -2.9657   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -2.7277    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364   -2.2434    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0447   -0.8221    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -0.3265    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130    0.5924   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534    0.1683   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491    2.0409    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5869    1.5682    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9274    3.0217   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644    3.7829    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0310    1.6092   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6543    2.4449    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5605    5.0219   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 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
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 24 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Catelaidate	Generator
Cetoleic acid	HMDB
Cetoleic acid, (e)-isomer	HMDB
(11E)-11-Docosenoic acid	HMDB
(e)-11-Docosenoic acid	HMDB
Cetelaidic acid	HMDB
FA(22:1(11E))	HMDB
FA(22:1n11)	HMDB
trans-Docos-11-enoic acid	HMDB

Chemical Formula

C₂₂H₄₂O₂

Average Molecular Weight

338.5677

Monoisotopic Molecular Weight

338.318480588

IUPAC Name

(11E)-docos-11-enoic acid

Traditional Name

(E)-docos-11-enoic acid

CAS Registry Number

62600-37-7

SMILES

CCCCCCCCCC\C=C\CCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11+

InChI Key

KJDZDTDNIULJBE-VAWYXSNFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Unsaturated fatty acid
Straight chain 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

Unsaturated fatty acids (LMFA01030400 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0031013)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031013)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031013)

Source

Endogenous

Endogenous (HMDB: HMDB0031013)

Animal

Animal (HMDB: HMDB0031013)

Exogenous

Food

Food (HMDB: HMDB0031013)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0031013)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031013)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031013)

Lipid metabolism pathway (HMDB: HMDB0031013)

Cellular process

Cell signaling (HMDB: HMDB0031013)

Biochemical process

Lipid transport (HMDB: HMDB0031013)

Role

Biological role

Energy source (HMDB: HMDB0031013)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031013)

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	2.3e-05 g/L	ALOGPS
logP	8.97	ALOGPS
logP	8.56	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	105.81 m³·mol⁻¹	ChemAxon
Polarizability	46.22 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]+	191.145	31661259
DarkChem	[M-H]-	193.521	31661259
DeepCCS	[M+H]+	191.539	30932474
DeepCCS	[M-H]-	188.951	30932474
DeepCCS	[M-2H]-	223.935	30932474
DeepCCS	[M+Na]+	200.225	30932474
AllCCS	[M+H]+	198.5	32859911
AllCCS	[M+H-H2O]+	195.9	32859911
AllCCS	[M+NH4]+	200.8	32859911
AllCCS	[M+Na]+	201.5	32859911
AllCCS	[M-H]-	193.9	32859911
AllCCS	[M+Na-2H]-	196.1	32859911
AllCCS	[M+HCOO]-	198.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.83 minutes	32390414
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	11.12 minutes	32390414
Predicted by Siyang on May 30, 2022	29.2752 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.76 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	44.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3653.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	814.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	314.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	457.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	717.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1271.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1048.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	104.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2743.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	764.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2265.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1026.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	608.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	834.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	734.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Catelaidic acid	CCCCCCCCCC\C=C\CCCCCCCCCC(O)=O	3561.6	Standard polar	33892256
Catelaidic acid	CCCCCCCCCC\C=C\CCCCCCCCCC(O)=O	2478.9	Standard non polar	33892256
Catelaidic acid	CCCCCCCCCC\C=C\CCCCCCCCCC(O)=O	2546.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Catelaidic acid,1TMS,isomer #1	CCCCCCCCCC/C=C/CCCCCCCCCC(=O)O[Si](C)(C)C	2619.2	Semi standard non polar	33892256
Catelaidic acid,1TBDMS,isomer #1	CCCCCCCCCC/C=C/CCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2902.0	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 - Catelaidic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8690000000-81ccb0034d9fbf5f1224	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catelaidic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00c0-9561000000-5be3f8bb2000a8e33368	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catelaidic 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 - Catelaidic acid 10V, Positive-QTOF	splash10-0079-0129000000-f4d560d4cbe7462c00e7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catelaidic acid 20V, Positive-QTOF	splash10-002f-5693000000-e8fbfbcc1a3b7b37f5e9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catelaidic acid 40V, Positive-QTOF	splash10-004l-8980000000-07eaf4cc8cd4d6ae3771	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catelaidic acid 10V, Negative-QTOF	splash10-000i-0019000000-f4a5295de0cfb53d540c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catelaidic acid 20V, Negative-QTOF	splash10-000l-1059000000-f5e59203a23c1a028049	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catelaidic acid 40V, Negative-QTOF	splash10-0a4l-9130000000-3b70bed670acb0490853	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catelaidic acid 10V, Negative-QTOF	splash10-000i-0009000000-c73eab4fa862703f84a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catelaidic acid 20V, Negative-QTOF	splash10-00kr-1009000000-7dabb6682d31f35b3fc5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catelaidic acid 40V, Negative-QTOF	splash10-0006-9021000000-db7287c4480b80bde609	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catelaidic acid 10V, Positive-QTOF	splash10-0079-2109000000-ae3d9e03c37915fd05d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catelaidic acid 20V, Positive-QTOF	splash10-05g0-9348000000-e7004c953c82e5e8ee10	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catelaidic acid 40V, Positive-QTOF	splash10-0a4i-9100000000-e971ca24b71f677c6546	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB003004

KNApSAcK ID

Not Available

Chemspider ID

4471974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312549

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

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Catelaidic acid (HMDB0031013)

MOL for HMDB0031013 (Catelaidic acid)

3D MOL for HMDB0031013 (Catelaidic acid)

3D SDF for HMDB0031013 (Catelaidic acid)

3D-SDF for HMDB0031013 (Catelaidic acid)

PDB for HMDB0031013 (Catelaidic acid)

3D PDB for HMDB0031013 (Catelaidic acid)

SMILES for HMDB0031013 (Catelaidic acid)

INCHI for HMDB0031013 (Catelaidic acid)

Structure for HMDB0031013 (Catelaidic acid)

3D Structure for HMDB0031013 (Catelaidic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra