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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-27 00:28:25 UTC

Update Date

2021-08-27 00:28:26 UTC

HMDB ID

HMDB0242127

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Docosanedioic acid

Description

Docosanedioic acid, also known as 1,22-docosanedioate or felogenic 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 small amount of articles have been published on Docosanedioic acid.

Structure

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


  Mrv0541 02241223362D          

 26 25  0  0  0  0            999 V2000
   -0.0795   -1.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    0.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    2.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    2.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    1.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    0.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    1.2430    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 25  2  0  0  0  0
  3  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  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0242127
     RDKit          3D
Docosanedioic acid
 68 67  0  0  0  0  0  0  0  0999 V2000
    9.0544   -2.5057   -0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9362   -2.0675   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212   -2.6620   -2.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0126   -1.0479   -1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542   -0.5124   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647   -1.5543   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -1.1477    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355   -0.1924    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    1.1981    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    1.9205    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    1.9426    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.6927    1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    2.0421    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    0.6255    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -0.0324   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    0.6746   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.7281    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -0.6238    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -1.4625    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846   -0.7911    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997   -1.6672   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6249   -1.0542   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5797    0.2897   -1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9738    0.7802   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1152    1.8967   -2.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0315   -0.0126   -1.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.2273   -3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6256   -0.1551   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589   -1.3419   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998    0.3675   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7450   -0.1119    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508   -2.3326    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -2.1753   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253   -2.0989    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336   -0.8346    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.6326    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.1364    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    1.3709   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    1.7636    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    1.4495   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    2.9687   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776    0.9807    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    2.5426    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    2.6216    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    3.7681    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    2.6326    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    2.0257   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.0400    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    0.5984    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -0.0710   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -1.1087    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    1.7358   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    0.1684   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366    1.3027    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.3778    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -0.4973    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -1.2019    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217   -2.4967    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185   -1.5467   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -0.6486    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463    0.1788   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3714   -2.6731   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653   -1.7739   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2079   -0.9863   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1737   -1.7385   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342    0.9951   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640    0.3032   -2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4768    0.1407   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  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  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 26 68  1  0
M  END


  Mrv0541 02241223362D          

 26 25  0  0  0  0            999 V2000
   -0.0795   -1.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    0.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    2.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    2.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    1.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    0.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    1.2430    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 25  2  0  0  0  0
  3  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  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242127

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)

> <INCHI_KEY>
DGXRZJSPDXZJFG-UHFFFAOYSA-N

> <FORMULA>
C22H42O4

> <MOLECULAR_WEIGHT>
370.5665

> <EXACT_MASS>
370.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.266861633105954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docosanedioic acid

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
7.603753002666665

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.253049650892543

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.650989659564581

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
106.35499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242127
     RDKit          3D
Docosanedioic acid
 68 67  0  0  0  0  0  0  0  0999 V2000
    9.0544   -2.5057   -0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9362   -2.0675   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212   -2.6620   -2.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0126   -1.0479   -1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542   -0.5124   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647   -1.5543   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -1.1477    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355   -0.1924    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    1.1981    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    1.9205    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    1.9426    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.6927    1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    2.0421    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    0.6255    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -0.0324   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    0.6746   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.7281    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -0.6238    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -1.4625    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846   -0.7911    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997   -1.6672   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6249   -1.0542   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5797    0.2897   -1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9738    0.7802   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1152    1.8967   -2.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0315   -0.0126   -1.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.2273   -3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6256   -0.1551   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589   -1.3419   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998    0.3675   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7450   -0.1119    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508   -2.3326    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -2.1753   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253   -2.0989    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336   -0.8346    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.6326    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.1364    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    1.3709   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    1.7636    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    1.4495   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    2.9687   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776    0.9807    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    2.5426    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    2.6216    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    3.7681    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    2.6326    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    2.0257   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.0400    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    0.5984    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -0.0710   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -1.1087    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    1.7358   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    0.1684   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366    1.3027    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.3778    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -0.4973    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -1.2019    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217   -2.4967    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185   -1.5467   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -0.6486    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463    0.1788   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3714   -2.6731   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653   -1.7739   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2079   -0.9863   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1737   -1.7385   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342    0.9951   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640    0.3032   -2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4768    0.1407   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  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  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 26 68  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.148  -1.870   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.148  -0.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.495   0.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.844  -0.374   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.844  -1.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.191  -2.618   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.191  -4.265   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.844  -5.014   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.495  -4.265   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.148  -5.014   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197  -4.265   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.544  -5.014   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.892  -4.265   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.042  -2.769   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.844  -1.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.995  -0.374   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.191   0.525   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.042   2.021   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.844   2.919   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.544   4.266   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.346   5.014   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.148   4.566   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.448   3.068   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.945   2.769   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.197   0.374   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.749   2.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
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   26                                                  
CONECT   24   23                                                            
CONECT   25    2                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0242127
HETATM    1  O1  UNL     1       9.054  -2.506  -0.083  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.936  -2.067  -1.252  1.00  0.00           C  
HETATM    3  O2  UNL     1       9.821  -2.662  -2.181  1.00  0.00           O  
HETATM    4  C2  UNL     1       8.013  -1.048  -1.722  1.00  0.00           C  
HETATM    5  C3  UNL     1       7.054  -0.512  -0.664  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.165  -1.554  -0.116  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.224  -1.148   0.923  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.135  -0.192   0.729  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.366   1.198   0.328  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.998   1.920   0.263  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.294   1.943   1.566  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.998   2.693   1.441  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.114   2.042   0.409  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.170   0.625   0.818  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.052  -0.032  -0.207  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.349   0.675  -0.360  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.094   0.728   0.936  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.352  -0.624   1.473  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.151  -1.462   0.535  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.485  -0.791   0.272  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.300  -1.667  -0.673  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.625  -1.054  -0.948  1.00  0.00           C  
HETATM   23  C21 UNL     1      -7.580   0.290  -1.585  1.00  0.00           C  
HETATM   24  C22 UNL     1      -8.974   0.780  -1.817  1.00  0.00           C  
HETATM   25  O3  UNL     1      -9.115   1.897  -2.352  1.00  0.00           O  
HETATM   26  O4  UNL     1     -10.032  -0.013  -1.435  1.00  0.00           O  
HETATM   27  H1  UNL     1       9.994  -2.227  -3.080  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.626  -0.155  -2.037  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.459  -1.342  -2.643  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.600   0.367  -1.127  1.00  0.00           H  
HETATM   31  H5  UNL     1       7.745  -0.112   0.143  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.851  -2.333   0.363  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.683  -2.175  -0.934  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.725  -2.099   1.352  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.834  -0.835   1.849  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.287  -0.633   0.102  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.611  -0.136   1.753  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.753   1.371  -0.702  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.945   1.764   1.088  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.442   1.450  -0.575  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.191   2.969  -0.042  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.078   0.981   2.039  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.940   2.543   2.276  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.424   2.622   2.414  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.171   3.768   1.195  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.836   2.633   0.292  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.548   2.026  -0.611  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.789   0.040   0.926  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.699   0.598   1.795  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.467  -0.071  -1.163  1.00  0.00           H  
HETATM   51  H25 UNL     1      -1.186  -1.109   0.089  1.00  0.00           H  
HETATM   52  H26 UNL     1      -2.233   1.736  -0.701  1.00  0.00           H  
HETATM   53  H27 UNL     1      -2.962   0.168  -1.161  1.00  0.00           H  
HETATM   54  H28 UNL     1      -4.037   1.303   0.725  1.00  0.00           H  
HETATM   55  H29 UNL     1      -2.498   1.378   1.633  1.00  0.00           H  
HETATM   56  H30 UNL     1      -3.859  -0.497   2.466  1.00  0.00           H  
HETATM   57  H31 UNL     1      -2.404  -1.202   1.683  1.00  0.00           H  
HETATM   58  H32 UNL     1      -4.322  -2.497   0.942  1.00  0.00           H  
HETATM   59  H33 UNL     1      -3.619  -1.547  -0.431  1.00  0.00           H  
HETATM   60  H34 UNL     1      -6.026  -0.649   1.204  1.00  0.00           H  
HETATM   61  H35 UNL     1      -5.346   0.179  -0.245  1.00  0.00           H  
HETATM   62  H36 UNL     1      -6.371  -2.673  -0.251  1.00  0.00           H  
HETATM   63  H37 UNL     1      -5.765  -1.774  -1.652  1.00  0.00           H  
HETATM   64  H38 UNL     1      -8.208  -0.986  -0.000  1.00  0.00           H  
HETATM   65  H39 UNL     1      -8.174  -1.738  -1.633  1.00  0.00           H  
HETATM   66  H40 UNL     1      -7.034   0.995  -0.910  1.00  0.00           H  
HETATM   67  H41 UNL     1      -7.064   0.303  -2.557  1.00  0.00           H  
HETATM   68  H42 UNL     1     -10.477   0.141  -0.542  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   56   57
CONECT   19   20   58   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   25   26
CONECT   26   68
END

HMDB0242127
     RDKit          3D
Docosanedioic acid
 68 67  0  0  0  0  0  0  0  0999 V2000
    9.0544   -2.5057   -0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9362   -2.0675   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212   -2.6620   -2.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0126   -1.0479   -1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542   -0.5124   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647   -1.5543   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -1.1477    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355   -0.1924    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    1.1981    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    1.9205    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    1.9426    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.6927    1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    2.0421    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    0.6255    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -0.0324   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    0.6746   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.7281    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -0.6238    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -1.4625    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846   -0.7911    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997   -1.6672   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6249   -1.0542   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5797    0.2897   -1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9738    0.7802   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1152    1.8967   -2.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0315   -0.0126   -1.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.2273   -3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6256   -0.1551   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589   -1.3419   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998    0.3675   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7450   -0.1119    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508   -2.3326    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -2.1753   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253   -2.0989    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336   -0.8346    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.6326    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.1364    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    1.3709   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    1.7636    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    1.4495   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    2.9687   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776    0.9807    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    2.5426    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    2.6216    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    3.7681    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    2.6326    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    2.0257   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.0400    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    0.5984    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -0.0710   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -1.1087    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    1.7358   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    0.1684   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366    1.3027    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.3778    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -0.4973    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -1.2019    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217   -2.4967    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185   -1.5467   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -0.6486    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463    0.1788   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3714   -2.6731   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653   -1.7739   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2079   -0.9863   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1737   -1.7385   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342    0.9951   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640    0.3032   -2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4768    0.1407   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  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  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
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 11 42  1  0
 11 43  1  0
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 12 45  1  0
 13 46  1  0
 13 47  1  0
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 17 55  1  0
 18 56  1  0
 18 57  1  0
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 19 59  1  0
 20 60  1  0
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 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 26 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,20-Eicosanedicarboxylic acid	ChEBI
1,20-Icosanedicarboxylic acid	ChEBI
1,22-Docosanedioic acid	ChEBI
Felogenic acid	ChEBI
Phellogenic acid	ChEBI
1,20-Eicosanedicarboxylate	Generator
1,20-Icosanedicarboxylate	Generator
1,22-Docosanedioate	Generator
Felogenate	Generator
Phellogenate	Generator
Docosanedioate	Generator
Docosanedioic acid	Generator

Chemical Formula

C₂₂H₄₂O₄

Average Molecular Weight

370.5665

Monoisotopic Molecular Weight

370.308309832

IUPAC Name

docosanedioic acid

Traditional Name

docosanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)

InChI Key

DGXRZJSPDXZJFG-UHFFFAOYSA-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
Dicarboxylic 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

alpha,omega-dicarboxylic acid (CHEBI:76319 )
Dicarboxylic acids (LMFA01170037 )

Ontology

Not Available

Exogenous (FooDB: )

Food

Vegetable

Tuber

Potato (FooDB: FOOD00175)

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	7.48	ALOGPS
logP	7.6	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	106.36 m³·mol⁻¹	ChemAxon
Polarizability	48.27 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
DeepCCS	[M+H]+	185.609	30932474
DeepCCS	[M-H]-	183.251	30932474
DeepCCS	[M-2H]-	216.981	30932474
DeepCCS	[M+Na]+	192.137	30932474
AllCCS	[M+H]+	203.7	32859911
AllCCS	[M+H-H2O]+	201.3	32859911
AllCCS	[M+NH4]+	205.8	32859911
AllCCS	[M+Na]+	206.4	32859911
AllCCS	[M-H]-	196.1	32859911
AllCCS	[M+Na-2H]-	198.0	32859911
AllCCS	[M+HCOO]-	200.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	23.8447 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.59 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3392.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	549.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	253.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	256.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	645.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	974.5 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	947.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	127.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2260.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	659.0 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	1976.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	841.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	512.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	758.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	524.9 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	37.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Docosanedioic acid	OC(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O	4250.0	Standard polar	33892256
Docosanedioic acid	OC(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O	2676.0	Standard non polar	33892256
Docosanedioic acid	OC(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O	2923.5	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 - Docosanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ftv-1961000000-5af016b254bc6cc82f89	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Docosanedioic 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 - Docosanedioic acid 10V, Positive-QTOF	splash10-0fk9-0009000000-979d2a136b19343f82ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanedioic acid 20V, Positive-QTOF	splash10-05di-0049000000-e259e4dbf917d0a4bf63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanedioic acid 40V, Positive-QTOF	splash10-0gdi-5591000000-0a0d003d504b301b17c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanedioic acid 10V, Negative-QTOF	splash10-014i-0009000000-6b5b8f5d1f671b464610	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanedioic acid 20V, Negative-QTOF	splash10-014i-1009000000-a95a928519e5e6ed1b13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanedioic acid 40V, Negative-QTOF	splash10-0a4i-9022000000-b4e7c22d05c17c0e1ffb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanedioic acid 10V, Positive-QTOF	splash10-0uk9-1109000000-6071a434c15d1e68f637	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanedioic acid 20V, Positive-QTOF	splash10-0uk9-4249000000-8b50920de23d393a4e84	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanedioic acid 40V, Positive-QTOF	splash10-05o1-9200000000-20bbf93fa7daf0914edd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanedioic acid 10V, Negative-QTOF	splash10-014i-0009000000-5b0d4dd6a8c7c546314b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanedioic acid 20V, Negative-QTOF	splash10-0udi-0009000000-0b160a94bd327729330a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanedioic acid 40V, Negative-QTOF	splash10-0pbc-9343000000-0272f67d81b16282daf2	2021-10-12	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Docosanedioic acid

METLIN ID

Not Available

PubChem Compound

244872

PDB ID

Not Available

ChEBI ID

76319

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for Docosanedioic acid (HMDB0242127)

MOL for HMDB0242127 (Docosanedioic acid)

3D MOL for HMDB0242127 (Docosanedioic acid)

3D SDF for HMDB0242127 (Docosanedioic acid)

3D-SDF for HMDB0242127 (Docosanedioic acid)

PDB for HMDB0242127 (Docosanedioic acid)

3D PDB for HMDB0242127 (Docosanedioic acid)

SMILES for HMDB0242127 (Docosanedioic acid)

INCHI for HMDB0242127 (Docosanedioic acid)

Structure for HMDB0242127 (Docosanedioic acid)

3D Structure for HMDB0242127 (Docosanedioic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra