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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:16:38 UTC

Update Date

2022-03-07 02:54:06 UTC

HMDB ID

HMDB0034432

Secondary Accession Numbers

HMDB34432

Metabolite Identification

Common Name

Lumequic acid

Description

Lumequic acid, also known as lumequate, 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 small amount of articles have been published on Lumequic acid.

Structure

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


  Mrv0541 05061307492D          

 32 31  0  0  0  0            999 V2000
    3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    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
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
M  END

HMDB0034432
     RDKit          3D
Lumequic acid
 90 89  0  0  0  0  0  0  0  0999 V2000
   11.0532    1.3091   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2162    0.3586   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9156    1.0924   -2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007    0.4127   -3.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394   -0.1240   -3.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5951   -1.2270   -2.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   -1.6743   -2.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -0.5095   -2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685   -0.0104   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -0.0209    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501    0.4658    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.5709    2.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -1.2656    2.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4987    0.4442    1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    1.0636    2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    0.0092    2.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    0.6889    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -0.3459    3.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -1.1203    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -0.2855    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211    0.4961    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4290   -0.4345    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6594    0.3576    1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0846    1.1846    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3793    0.2664   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8307    1.0604   -1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1030    0.0878   -2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1643   -0.9097   -2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4811   -0.3303   -2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9168    1.4398   -3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1647   -0.9754   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485    0.3880   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3502   -1.3419    2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650   -1.9828    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9794   -0.1166    3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -0.0612    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    1.2518    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.5958    3.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    1.8524    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -0.7069    3.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -0.5320    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.1335    3.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    1.4731    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018    0.0610    3.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -1.0975    3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822   -1.8977    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1202   -1.0525    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4681   -0.3939    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4736    0.9803    2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0385    1.7320    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3268    1.9583    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1687   -0.4377   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4661   -0.2745   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8463   -1.6164   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2554   -0.8849   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 88  1  0
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 32 90  1  0
M  END


  Mrv0541 05061307492D          

 32 31  0  0  0  0            999 V2000
    3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034432

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C\CCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h9-10H,2-8,11-29H2,1H3,(H,31,32)/b10-9+

> <INCHI_KEY>
QXYCISFUJXCMSU-MDZDMXLPSA-N

> <FORMULA>
C30H58O2

> <MOLECULAR_WEIGHT>
450.7803

> <EXACT_MASS>
450.4436811

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
63.386184954728265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(21E)-triacont-21-enoic acid

> <ALOGPS_LOGP>
10.37

> <JCHEM_LOGP>
12.118622431

> <ALOGPS_LOGS>
-7.56

> <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>
142.61420000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(21E)-triacont-21-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034432
     RDKit          3D
Lumequic acid
 90 89  0  0  0  0  0  0  0  0999 V2000
   11.0532    1.3091   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2162    0.3586   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9156    1.0924   -2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007    0.4127   -3.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394   -0.1240   -3.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5951   -1.2270   -2.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   -1.6743   -2.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -0.5095   -2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685   -0.0104   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -0.0209    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501    0.4658    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.5709    2.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -1.2656    2.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -0.5422    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.4442    1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    1.0636    2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    0.0092    2.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    0.6889    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -0.3459    3.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -1.1203    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -0.2855    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211    0.4961    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4290   -0.4345    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6594    0.3576    1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0846    1.1846    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3793    0.2664   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8307    1.0604   -1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1030    0.0878   -2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1643   -0.9097   -2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4811   -0.3303   -2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7066    0.8994   -2.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4935   -1.2504   -1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0655    1.3863   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5266    2.2660   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    0.8441    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7997   -0.5648   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190    0.1268   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9168    1.4398   -3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440    2.0929   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1510    1.1189   -4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8889   -0.4518   -4.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001   -0.4553   -4.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388    0.7478   -3.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542   -2.1325   -2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569   -1.0415   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -2.4655   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785   -2.0549   -3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    0.2636   -3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -0.9754   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485    0.3880   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -0.4170   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998    0.6650    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491    1.4438    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371   -0.1007    3.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -1.3419    2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650   -1.9828    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -2.0066    3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -1.3324    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794   -0.1166    3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -0.0612    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    1.2518    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.5958    3.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    1.8524    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -0.7069    3.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -0.5320    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.1335    3.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    1.4731    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018    0.0610    3.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -1.0975    3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822   -1.8977    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554   -1.6577    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089    0.4048    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -0.9764   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5959    1.0066    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932    1.2788    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5719   -1.1720    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1202   -1.0525    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4681   -0.3939    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4736    0.9803    2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0385    1.7320    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3268    1.9583    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1687   -0.4377   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4661   -0.2745   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6509    1.7461   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482    1.7012   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3801    0.5883   -3.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1642   -0.4775   -2.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8463   -1.6164   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3016   -1.5540   -3.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2554   -0.8849   -1.2992 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  2  0
 10 11  1  0
 11 12  1  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  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  0
 29 89  1  0
 32 90  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.119  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.453  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.787  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.121  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.454  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.788  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.122  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.455  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.789  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.123  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.461  12.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      46.130  12.773   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      44.796  10.463   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0034432
HETATM    1  C1  UNL     1      11.053   1.309  -0.406  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.216   0.359  -1.314  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.916   1.092  -2.568  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.201   0.413  -3.649  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.839  -0.124  -3.515  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.595  -1.227  -2.562  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.115  -1.674  -2.629  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.195  -0.510  -2.271  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.469  -0.010  -0.912  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.535  -0.021   0.014  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.750   0.466   1.394  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.529  -0.571   2.427  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.245  -1.266   2.524  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.989  -0.542   2.784  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.499   0.444   1.803  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.192   1.064   2.313  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.863   0.009   2.494  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.140   0.689   2.971  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.200  -0.346   3.158  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.558  -1.120   1.935  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.071  -0.286   0.805  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.321   0.496   1.135  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.429  -0.434   1.516  1.00  0.00           C  
HETATM   24  C24 UNL     1      -7.659   0.358   1.854  1.00  0.00           C  
HETATM   25  C25 UNL     1      -8.085   1.185   0.676  1.00  0.00           C  
HETATM   26  C26 UNL     1      -8.379   0.266  -0.488  1.00  0.00           C  
HETATM   27  C27 UNL     1      -8.831   1.060  -1.705  1.00  0.00           C  
HETATM   28  C28 UNL     1      -9.103   0.088  -2.812  1.00  0.00           C  
HETATM   29  C29 UNL     1     -10.164  -0.910  -2.482  1.00  0.00           C  
HETATM   30  C30 UNL     1     -11.481  -0.330  -2.176  1.00  0.00           C  
HETATM   31  O1  UNL     1     -11.707   0.899  -2.194  1.00  0.00           O  
HETATM   32  O2  UNL     1     -12.493  -1.250  -1.856  1.00  0.00           O  
HETATM   33  H1  UNL     1      12.065   1.386  -0.835  1.00  0.00           H  
HETATM   34  H2  UNL     1      10.527   2.266  -0.451  1.00  0.00           H  
HETATM   35  H3  UNL     1      11.069   0.844   0.595  1.00  0.00           H  
HETATM   36  H4  UNL     1      10.800  -0.565  -1.442  1.00  0.00           H  
HETATM   37  H5  UNL     1       9.319   0.127  -0.710  1.00  0.00           H  
HETATM   38  H6  UNL     1      10.917   1.440  -3.005  1.00  0.00           H  
HETATM   39  H7  UNL     1       9.444   2.093  -2.309  1.00  0.00           H  
HETATM   40  H8  UNL     1       9.151   1.119  -4.573  1.00  0.00           H  
HETATM   41  H9  UNL     1       9.889  -0.452  -4.016  1.00  0.00           H  
HETATM   42  H10 UNL     1       7.500  -0.455  -4.541  1.00  0.00           H  
HETATM   43  H11 UNL     1       7.139   0.748  -3.305  1.00  0.00           H  
HETATM   44  H12 UNL     1       8.154  -2.133  -2.936  1.00  0.00           H  
HETATM   45  H13 UNL     1       7.757  -1.041  -1.509  1.00  0.00           H  
HETATM   46  H14 UNL     1       5.966  -2.466  -1.887  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.878  -2.055  -3.637  1.00  0.00           H  
HETATM   48  H16 UNL     1       5.197   0.264  -3.051  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.165  -0.975  -2.261  1.00  0.00           H  
HETATM   50  H18 UNL     1       6.449   0.388  -0.609  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.542  -0.417  -0.267  1.00  0.00           H  
HETATM   52  H20 UNL     1       5.900   0.665   1.457  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.349   1.444   1.636  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.737  -0.101   3.429  1.00  0.00           H  
HETATM   55  H23 UNL     1       5.350  -1.342   2.332  1.00  0.00           H  
HETATM   56  H24 UNL     1       3.065  -1.983   1.665  1.00  0.00           H  
HETATM   57  H25 UNL     1       3.356  -2.007   3.395  1.00  0.00           H  
HETATM   58  H26 UNL     1       1.165  -1.332   2.866  1.00  0.00           H  
HETATM   59  H27 UNL     1       1.979  -0.117   3.840  1.00  0.00           H  
HETATM   60  H28 UNL     1       1.203  -0.061   0.823  1.00  0.00           H  
HETATM   61  H29 UNL     1       2.153   1.252   1.498  1.00  0.00           H  
HETATM   62  H30 UNL     1       0.415   1.596   3.281  1.00  0.00           H  
HETATM   63  H31 UNL     1      -0.147   1.852   1.624  1.00  0.00           H  
HETATM   64  H32 UNL     1      -0.618  -0.707   3.327  1.00  0.00           H  
HETATM   65  H33 UNL     1      -0.968  -0.532   1.559  1.00  0.00           H  
HETATM   66  H34 UNL     1      -1.898   1.134   3.957  1.00  0.00           H  
HETATM   67  H35 UNL     1      -2.388   1.473   2.250  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.102   0.061   3.690  1.00  0.00           H  
HETATM   69  H37 UNL     1      -2.781  -1.097   3.893  1.00  0.00           H  
HETATM   70  H38 UNL     1      -4.282  -1.898   2.215  1.00  0.00           H  
HETATM   71  H39 UNL     1      -2.655  -1.658   1.584  1.00  0.00           H  
HETATM   72  H40 UNL     1      -3.309   0.405   0.392  1.00  0.00           H  
HETATM   73  H41 UNL     1      -4.335  -0.976  -0.027  1.00  0.00           H  
HETATM   74  H42 UNL     1      -5.596   1.007   0.165  1.00  0.00           H  
HETATM   75  H43 UNL     1      -5.193   1.279   1.877  1.00  0.00           H  
HETATM   76  H44 UNL     1      -6.572  -1.172   0.715  1.00  0.00           H  
HETATM   77  H45 UNL     1      -6.120  -1.053   2.416  1.00  0.00           H  
HETATM   78  H46 UNL     1      -8.468  -0.394   2.074  1.00  0.00           H  
HETATM   79  H47 UNL     1      -7.474   0.980   2.761  1.00  0.00           H  
HETATM   80  H48 UNL     1      -9.038   1.732   0.928  1.00  0.00           H  
HETATM   81  H49 UNL     1      -7.327   1.958   0.432  1.00  0.00           H  
HETATM   82  H50 UNL     1      -9.169  -0.438  -0.158  1.00  0.00           H  
HETATM   83  H51 UNL     1      -7.466  -0.275  -0.812  1.00  0.00           H  
HETATM   84  H52 UNL     1      -9.651   1.746  -1.498  1.00  0.00           H  
HETATM   85  H53 UNL     1      -7.948   1.701  -1.974  1.00  0.00           H  
HETATM   86  H54 UNL     1      -9.380   0.588  -3.763  1.00  0.00           H  
HETATM   87  H55 UNL     1      -8.164  -0.478  -2.996  1.00  0.00           H  
HETATM   88  H56 UNL     1      -9.846  -1.616  -1.679  1.00  0.00           H  
HETATM   89  H57 UNL     1     -10.302  -1.554  -3.390  1.00  0.00           H  
HETATM   90  H58 UNL     1     -13.255  -0.885  -1.299  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   10   50
CONECT   10   11   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   19   66   67
CONECT   19   20   68   69
CONECT   20   21   70   71
CONECT   21   22   72   73
CONECT   22   23   74   75
CONECT   23   24   76   77
CONECT   24   25   78   79
CONECT   25   26   80   81
CONECT   26   27   82   83
CONECT   27   28   84   85
CONECT   28   29   86   87
CONECT   29   30   88   89
CONECT   30   31   31   32
CONECT   32   90
END

HMDB0034432
     RDKit          3D
Lumequic acid
 90 89  0  0  0  0  0  0  0  0999 V2000
   11.0532    1.3091   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2162    0.3586   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9156    1.0924   -2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007    0.4127   -3.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394   -0.1240   -3.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5951   -1.2270   -2.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   -1.6743   -2.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -0.5095   -2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685   -0.0104   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -0.0209    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501    0.4658    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.5709    2.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -1.2656    2.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -0.5422    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.4442    1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    1.0636    2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    0.0092    2.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    0.6889    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -0.3459    3.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -1.1203    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -0.2855    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211    0.4961    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4290   -0.4345    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6594    0.3576    1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0846    1.1846    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3793    0.2664   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8307    1.0604   -1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1030    0.0878   -2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1643   -0.9097   -2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4811   -0.3303   -2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7066    0.8994   -2.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4935   -1.2504   -1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0655    1.3863   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5266    2.2660   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    0.8441    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7997   -0.5648   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190    0.1268   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9168    1.4398   -3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440    2.0929   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1510    1.1189   -4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8889   -0.4518   -4.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001   -0.4553   -4.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388    0.7478   -3.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542   -2.1325   -2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569   -1.0415   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -2.4655   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785   -2.0549   -3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    0.2636   -3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -0.9754   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485    0.3880   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -0.4170   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998    0.6650    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491    1.4438    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371   -0.1007    3.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -1.3419    2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650   -1.9828    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -2.0066    3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -1.3324    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794   -0.1166    3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -0.0612    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    1.2518    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.5958    3.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    1.8524    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -0.7069    3.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -0.5320    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.1335    3.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    1.4731    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018    0.0610    3.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -1.0975    3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822   -1.8977    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554   -1.6577    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089    0.4048    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -0.9764   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5959    1.0066    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932    1.2788    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5719   -1.1720    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1202   -1.0525    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4681   -0.3939    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4736    0.9803    2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0385    1.7320    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3268    1.9583    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1687   -0.4377   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4661   -0.2745   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6509    1.7461   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482    1.7012   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3801    0.5883   -3.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1642   -0.4775   -2.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8463   -1.6164   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3016   -1.5540   -3.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2554   -0.8849   -1.2992 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  2  0
 10 11  1  0
 11 12  1  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  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  0
 29 89  1  0
 32 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lumequate	Generator

Chemical Formula

C₃₀H₅₈O₂

Average Molecular Weight

450.7803

Monoisotopic Molecular Weight

450.4436811

IUPAC Name

(21E)-triacont-21-enoic acid

Traditional Name

(21E)-triacont-21-enoic acid

CAS Registry Number

67329-09-3

SMILES

CCCCCCCC\C=C\CCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C30H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h9-10H,2-8,11-29H2,1H3,(H,31,32)/b10-9+

InChI Key

QXYCISFUJXCMSU-MDZDMXLPSA-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0034432)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034432)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034432)

Source

Endogenous

Endogenous (HMDB: HMDB0034432)

Plant

Plant (HMDB: HMDB0034432)

Animal

Animal (HMDB: HMDB0034432)

Exogenous

Food

Food (HMDB: HMDB0034432)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0034432)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034432)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034432)

Lipid metabolism pathway (HMDB: HMDB0034432)

Cellular process

Cell signaling (HMDB: HMDB0034432)

Biochemical process

Lipid transport (HMDB: HMDB0034432)

Role

Biological role

Energy source (HMDB: HMDB0034432)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034432)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	60.8 - 61.2 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	8.5e-09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	10.37	ALOGPS
logP	12.12	ChemAxon
logS	-7.6	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	27	ChemAxon
Refractivity	142.61 m³·mol⁻¹	ChemAxon
Polarizability	63.39 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]+	223.269	31661259
DarkChem	[M-H]-	224.685	31661259
DeepCCS	[M+H]+	221.257	30932474
DeepCCS	[M-H]-	218.899	30932474
DeepCCS	[M-2H]-	251.785	30932474
DeepCCS	[M+Na]+	227.35	30932474
AllCCS	[M+H]+	233.2	32859911
AllCCS	[M+H-H2O]+	231.4	32859911
AllCCS	[M+NH4]+	234.8	32859911
AllCCS	[M+Na]+	235.2	32859911
AllCCS	[M-H]-	219.2	32859911
AllCCS	[M+Na-2H]-	223.3	32859911
AllCCS	[M+HCOO]-	227.9	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.	9.52 minutes	32390414
Predicted by Siyang on May 30, 2022	38.5623 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.86 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	58.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4679.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1090.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	413.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	579.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	919.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1663.9 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	1419.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	122.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3644.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	970.4 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	2913.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1377.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	790.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1080.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	925.4 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	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lumequic acid	CCCCCCCC\C=C\CCCCCCCCCCCCCCCCCCCC(O)=O	4033.5	Standard polar	33892256
Lumequic acid	CCCCCCCC\C=C\CCCCCCCCCCCCCCCCCCCC(O)=O	3253.6	Standard non polar	33892256
Lumequic acid	CCCCCCCC\C=C\CCCCCCCCCCCCCCCCCCCC(O)=O	3364.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lumequic acid,1TMS,isomer #1	CCCCCCCC/C=C/CCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	3433.0	Semi standard non polar	33892256
Lumequic acid,1TBDMS,isomer #1	CCCCCCCC/C=C/CCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3759.4	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 - Lumequic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-6981000000-cc276d79c4e3c0164804	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lumequic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0kmi-9660120000-c01cedf5d2f4aba986a8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lumequic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lumequic 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 - Lumequic acid 10V, Positive-QTOF	splash10-0ue9-0001900000-29dee7e4b2ad1c9558ee	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequic acid 20V, Positive-QTOF	splash10-0a4i-1435900000-02043fc26aba7754ccd4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequic acid 40V, Positive-QTOF	splash10-052o-8956200000-e33205a567ce28882630	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequic acid 10V, Negative-QTOF	splash10-0002-0000900000-75bbe85910c38b881b05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequic acid 20V, Negative-QTOF	splash10-052b-0000900000-cb81a25cbe7c668ded62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequic acid 40V, Negative-QTOF	splash10-0a4l-9111200000-bdc7570226ad2961f42e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequic acid 10V, Positive-QTOF	splash10-0ue9-2001900000-09af43dbee68ee99bab7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequic acid 20V, Positive-QTOF	splash10-05o0-8206900000-70b9c01850f2e3c76b28	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-981fcb31818d3feba185	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequic acid 10V, Negative-QTOF	splash10-0002-0000900000-8f63354e1f021e8d6b17	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequic acid 20V, Negative-QTOF	splash10-000t-1000900000-07c125948d946e0de674	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequic acid 40V, Negative-QTOF	splash10-0006-9001100000-1cd94e1bc46ca17ae32b	2021-09-25	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

FDB012832

KNApSAcK ID

Not Available

Chemspider ID

10686031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13132095

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1842801

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 Lumequic acid (HMDB0034432)

MOL for HMDB0034432 (Lumequic acid)

3D MOL for HMDB0034432 (Lumequic acid)

3D SDF for HMDB0034432 (Lumequic acid)

3D-SDF for HMDB0034432 (Lumequic acid)

PDB for HMDB0034432 (Lumequic acid)

3D PDB for HMDB0034432 (Lumequic acid)

SMILES for HMDB0034432 (Lumequic acid)

INCHI for HMDB0034432 (Lumequic acid)

Structure for HMDB0034432 (Lumequic acid)

3D Structure for HMDB0034432 (Lumequic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra