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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:09:38 UTC

Update Date

2021-09-23 23:09:39 UTC

HMDB ID

HMDB0303080

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isobehenic acid

Description

Isobehenic acid, also known as isobehenate, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, isobehenic acid is considered to be a fatty acid lipid molecule. Isobehenic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Isobehenic acid can be found in corn, which makes isobehenic acid a potential biomarker for the consumption of this food product.

Structure

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

HMDB0303080
     RDKit          3D
Isobehenic acid
 68 67  0  0  0  0  0  0  0  0999 V2000
    9.4653   -0.1541    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9574   -0.0019    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092    1.5269   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465   -0.4176    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136   -0.5315    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    0.4863    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    0.7839   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004    1.8809   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    1.5765   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    0.3373   -1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    0.0726   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042   -1.1796   -1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -1.5724   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -1.8291    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -2.2236    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -1.1559    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288   -1.5797    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4246   -0.4524   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8888   -0.7592    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7378    0.3867   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4741    1.6875    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6672    1.7043    1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0510    0.6847    2.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4242    2.8614    2.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5327    0.2720    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6466   -1.2390    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0567    0.4059   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8354   -0.4982   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0490    1.9671    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    1.6831   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8251    2.0139    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521   -1.4209    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    0.2497    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   -1.4950    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447   -0.9422    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    1.4620    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    0.1326    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    0.9619   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -0.1543   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551    2.8555   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    2.0038   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    2.4709   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    1.4272    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -0.5274   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    0.3750   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    0.9685   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -0.0201    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.9756   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -1.9692   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -2.5341   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -0.8272   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -2.7032    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -0.9530    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -2.4220    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842   -3.1823   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -0.8428   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -0.2618    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639   -1.8871    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776   -2.4602   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1859    0.4483    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2646   -0.2183   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1021   -1.0013    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2192   -1.6446   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8101    0.0965   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5325    0.5412   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4291    2.0320    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1229    2.4499   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4670    3.2305    2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  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  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 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
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 24 68  1  0
M  END


  Mrv1533004231520322D          

 24 23  0  0  0  0            999 V2000
    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
   10.4230    7.6677    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  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
 15 16  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  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303080

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H44O2/c1-21(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)

> <INCHI_KEY>
HJVKLVGLKNGYGQ-UHFFFAOYSA-N

> <FORMULA>
C22H44O2

> <MOLECULAR_WEIGHT>
340.592

> <EXACT_MASS>
340.334130657

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.011995745669765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
20-methylhenicosanoic acid

> <ALOGPS_LOGP>
9.04

> <JCHEM_LOGP>
8.766445199

> <ALOGPS_LOGS>
-7.05

> <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>
104.63719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobehenic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303080
     RDKit          3D
Isobehenic acid
 68 67  0  0  0  0  0  0  0  0999 V2000
    9.4653   -0.1541    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9574   -0.0019    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092    1.5269   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465   -0.4176    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136   -0.5315    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    0.4863    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    0.7839   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004    1.8809   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    1.5765   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    0.3373   -1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    0.0726   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042   -1.1796   -1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -1.5724   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -1.8291    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -2.2236    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -1.1559    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288   -1.5797    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4246   -0.4524   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8888   -0.7592    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7378    0.3867   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4741    1.6875    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6672    1.7043    1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0510    0.6847    2.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4242    2.8614    2.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5327    0.2720    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6466   -1.2390    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0567    0.4059   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8354   -0.4982   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0490    1.9671    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    1.6831   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8251    2.0139    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521   -1.4209    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    0.2497    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   -1.4950    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447   -0.9422    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    1.4620    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    0.1326    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    0.9619   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -0.1543   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551    2.8555   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    2.0038   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    2.4709   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    1.4272    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -0.5274   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    0.3750   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    0.9685   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -0.0201    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.9756   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -1.9692   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -2.5341   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -0.8272   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -2.7032    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -0.9530    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -2.4220    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842   -3.1823   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -0.8428   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -0.2618    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639   -1.8871    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776   -2.4602   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1859    0.4483    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2646   -0.2183   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1021   -1.0013    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2192   -1.6446   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8101    0.0965   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5325    0.5412   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4291    2.0320    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1229    2.4499   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4670    3.2305    2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  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  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 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
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 24 68  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      18.123  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.456  14.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      46.130  12.773   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      44.796  10.463   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0303080
HETATM    1  C1  UNL     1       9.465  -0.154   0.443  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.957  -0.002   0.015  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.909   1.527  -0.201  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.147  -0.418   1.161  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.714  -0.532   1.081  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.757   0.486   0.626  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.689   0.784  -0.828  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.700   1.881  -1.155  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.304   1.577  -0.726  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.773   0.337  -1.385  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.321   0.073  -0.937  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.104  -1.180  -1.651  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.530  -1.572  -1.308  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.720  -1.829   0.144  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.141  -2.224   0.419  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.100  -1.156   0.027  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.529  -1.580   0.329  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.425  -0.452  -0.095  1.00  0.00           C  
HETATM   19  C19 UNL     1      -7.889  -0.759   0.157  1.00  0.00           C  
HETATM   20  C20 UNL     1      -8.738   0.387  -0.278  1.00  0.00           C  
HETATM   21  C21 UNL     1      -8.474   1.688   0.396  1.00  0.00           C  
HETATM   22  C22 UNL     1      -8.667   1.704   1.849  1.00  0.00           C  
HETATM   23  O1  UNL     1      -9.051   0.685   2.465  1.00  0.00           O  
HETATM   24  O2  UNL     1      -8.424   2.861   2.565  1.00  0.00           O  
HETATM   25  H1  UNL     1       9.533   0.272   1.461  1.00  0.00           H  
HETATM   26  H2  UNL     1       9.647  -1.239   0.463  1.00  0.00           H  
HETATM   27  H3  UNL     1      10.057   0.406  -0.279  1.00  0.00           H  
HETATM   28  H4  UNL     1       7.835  -0.498  -0.928  1.00  0.00           H  
HETATM   29  H5  UNL     1       7.049   1.967   0.297  1.00  0.00           H  
HETATM   30  H6  UNL     1       7.884   1.683  -1.293  1.00  0.00           H  
HETATM   31  H7  UNL     1       8.825   2.014   0.201  1.00  0.00           H  
HETATM   32  H8  UNL     1       7.552  -1.421   1.549  1.00  0.00           H  
HETATM   33  H9  UNL     1       7.454   0.250   2.066  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.460  -1.495   0.451  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.345  -0.942   2.104  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.897   1.462   1.196  1.00  0.00           H  
HETATM   37  H13 UNL     1       3.722   0.133   0.954  1.00  0.00           H  
HETATM   38  H14 UNL     1       5.643   0.962  -1.304  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.304  -0.154  -1.355  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.055   2.856  -0.738  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.737   2.004  -2.271  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.673   2.471  -0.942  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.283   1.427   0.385  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.410  -0.527  -1.034  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.868   0.375  -2.472  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.248   0.969  -1.255  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.298  -0.020   0.152  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.082  -0.976  -2.742  1.00  0.00           H  
HETATM   49  H25 UNL     1       0.617  -1.969  -1.420  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.716  -2.534  -1.847  1.00  0.00           H  
HETATM   51  H27 UNL     1      -2.226  -0.827  -1.692  1.00  0.00           H  
HETATM   52  H28 UNL     1      -1.087  -2.703   0.470  1.00  0.00           H  
HETATM   53  H29 UNL     1      -1.497  -0.953   0.787  1.00  0.00           H  
HETATM   54  H30 UNL     1      -3.286  -2.422   1.505  1.00  0.00           H  
HETATM   55  H31 UNL     1      -3.384  -3.182  -0.092  1.00  0.00           H  
HETATM   56  H32 UNL     1      -4.093  -0.843  -1.015  1.00  0.00           H  
HETATM   57  H33 UNL     1      -3.900  -0.262   0.669  1.00  0.00           H  
HETATM   58  H34 UNL     1      -5.664  -1.887   1.369  1.00  0.00           H  
HETATM   59  H35 UNL     1      -5.778  -2.460  -0.303  1.00  0.00           H  
HETATM   60  H36 UNL     1      -6.186   0.448   0.511  1.00  0.00           H  
HETATM   61  H37 UNL     1      -6.265  -0.218  -1.145  1.00  0.00           H  
HETATM   62  H38 UNL     1      -8.102  -1.001   1.213  1.00  0.00           H  
HETATM   63  H39 UNL     1      -8.219  -1.645  -0.439  1.00  0.00           H  
HETATM   64  H40 UNL     1      -9.810   0.096  -0.216  1.00  0.00           H  
HETATM   65  H41 UNL     1      -8.533   0.541  -1.376  1.00  0.00           H  
HETATM   66  H42 UNL     1      -7.429   2.032   0.148  1.00  0.00           H  
HETATM   67  H43 UNL     1      -9.123   2.450  -0.122  1.00  0.00           H  
HETATM   68  H44 UNL     1      -7.467   3.230   2.566  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   28
CONECT    3   29   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   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   64   65
CONECT   21   22   66   67
CONECT   22   23   23   24
CONECT   24   68
END

HMDB0303080
     RDKit          3D
Isobehenic acid
 68 67  0  0  0  0  0  0  0  0999 V2000
    9.4653   -0.1541    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9574   -0.0019    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092    1.5269   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465   -0.4176    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136   -0.5315    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    0.4863    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    0.7839   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004    1.8809   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    1.5765   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    0.3373   -1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    0.0726   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042   -1.1796   -1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -1.5724   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -1.8291    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -2.2236    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -1.1559    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288   -1.5797    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4246   -0.4524   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8888   -0.7592    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7378    0.3867   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4741    1.6875    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6672    1.7043    1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0510    0.6847    2.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4242    2.8614    2.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5327    0.2720    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6466   -1.2390    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0567    0.4059   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8354   -0.4982   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0490    1.9671    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    1.6831   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8251    2.0139    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521   -1.4209    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    0.2497    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   -1.4950    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447   -0.9422    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    1.4620    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    0.1326    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    0.9619   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -0.1543   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551    2.8555   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    2.0038   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    2.4709   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    1.4272    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -0.5274   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    0.3750   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    0.9685   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -0.0201    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.9756   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -1.9692   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -2.5341   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -0.8272   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -2.7032    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -0.9530    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -2.4220    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842   -3.1823   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -0.8428   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -0.2618    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639   -1.8871    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776   -2.4602   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1859    0.4483    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2646   -0.2183   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1021   -1.0013    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2192   -1.6446   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8101    0.0965   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5325    0.5412   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4291    2.0320    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1229    2.4499   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4670    3.2305    2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  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  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 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
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 24 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isobehenic acid	ChEBI
Isobehenate	Generator
20-Methylhenicosanoate	Generator

Chemical Formula

C₂₂H₄₄O₂

Average Molecular Weight

340.592

Monoisotopic Molecular Weight

340.334130657

IUPAC Name

20-methylhenicosanoic acid

Traditional Name

isobehenic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C22H44O2/c1-21(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)

InChI Key

HJVKLVGLKNGYGQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Methyl-branched fatty acid
Branched 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

long-chain fatty acid (CHEBI:84901 )
branched-chain saturated fatty acid (CHEBI:84901 )
methyl-branched fatty acid (CHEBI:84901 )
Branched fatty acids (LMFA01020019 )

Ontology

Not Available

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.04	ALOGPS
logP	8.77	ChemAxon
logS	-7	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	104.64 m³·mol⁻¹	ChemAxon
Polarizability	47.01 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
AllCCS	[M+H]+	201.745	32859911
AllCCS	[M+H-H2O]+	199.26	32859911
AllCCS	[M+Na]+	204.698	32859911
AllCCS	[M+NH4]+	204.04	32859911
AllCCS	[M-H]-	194.289	32859911
AllCCS	[M+Na-2H]-	196.514	32859911
AllCCS	[M+HCOO]-	199.122	32859911
DeepCCS	[M+H]+	183.722	30932474
DeepCCS	[M-H]-	179.702	30932474
DeepCCS	[M-2H]-	216.907	30932474
DeepCCS	[M+Na]+	192.779	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isobehenic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	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 - Isobehenic acid 10V, Positive-QTOF	splash10-006x-0039000000-39bac5a4f5f61664d67b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobehenic acid 20V, Positive-QTOF	splash10-05gm-4493000000-3073145f2786e8b6f314	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobehenic acid 40V, Positive-QTOF	splash10-0a4i-9580000000-8d0910ecad265fff747e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobehenic acid 10V, Negative-QTOF	splash10-000i-0019000000-54173a9de07cbdeba85b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobehenic acid 20V, Negative-QTOF	splash10-000j-1059000000-70f8ffc20bad00f1efea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobehenic acid 40V, Negative-QTOF	splash10-0a4l-9131000000-b742029acd9e2c8d7ebd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobehenic acid 10V, Positive-QTOF	splash10-006x-3019000000-48ab682b19f1926b08c6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobehenic acid 20V, Positive-QTOF	splash10-05fr-9024000000-332bf9bb3675cb2ffc54	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobehenic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-2de4e9ff6df45009ee72	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobehenic acid 10V, Negative-QTOF	splash10-000i-0009000000-cd1bbc8e5f4576479d35	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobehenic acid 20V, Negative-QTOF	splash10-0079-1009000000-d71a47441f884037716e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobehenic acid 40V, Negative-QTOF	splash10-006x-9111000000-9d699f1d2866dd162465	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007681

KNApSAcK ID

Not Available

Chemspider ID

4445730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

84901

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

Not Available

Showing metabocard for Isobehenic acid (HMDB0303080)

MOL for HMDB0303080 (Isobehenic acid)

3D MOL for HMDB0303080 (Isobehenic acid)

3D SDF for HMDB0303080 (Isobehenic acid)

3D-SDF for HMDB0303080 (Isobehenic acid)

PDB for HMDB0303080 (Isobehenic acid)

3D PDB for HMDB0303080 (Isobehenic acid)

SMILES for HMDB0303080 (Isobehenic acid)

INCHI for HMDB0303080 (Isobehenic acid)

Structure for HMDB0303080 (Isobehenic acid)

3D Structure for HMDB0303080 (Isobehenic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra