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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-07 16:31:55 UTC

HMDB ID

HMDB0000782

Secondary Accession Numbers

HMDB00782

Metabolite Identification

Common Name

Octadecanedioic acid

Description

Octadecanedioic acid, also known as 1,18-octadecanedioate or octadecane-1,18-dioate, 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. In the case of octadecanedioic acid, it has carboxyl groups at both ends of the chain, not just one. Octadecanedioic acid is a very hydrophobic molecule, practically insoluble (in water). Octadecanedioic acid is a long-chain dicarboxylic acid normally not found in humans that has been identified in the blood serum in Reye's syndrome patients (PMID:¬†3746531). There may also be an association with colorectal cancer (PMID: 25037050 ).

Structure

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

HMDB0000782
     RDKit          3D
Octadecanedioic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.9328    1.1481    2.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1395    1.7692    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3826    3.0455    0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241    1.1163    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8203   -0.2310    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -1.1510    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726   -1.6237    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -0.5696   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -1.1121   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677   -2.1472   -1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -1.6458   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -0.5107   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -0.0673   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -1.1627   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -0.6628    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910    0.4912   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833    0.8492    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188    1.9994    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804    2.3256    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9178    1.2135    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    0.1940    0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9165    1.2108    2.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8917    3.1735    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336    1.7946    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625    1.1482   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7392   -0.7873    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -0.0968    2.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -2.0641    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   -0.7387    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -2.4540    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -2.1863   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -0.1920   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    0.2523   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -1.5313   -2.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -0.2641   -2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -2.4648   -2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -3.0284   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -2.5130   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -1.4225    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    0.3172   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.9502   -2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.2615    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    0.8261   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -2.0126   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -1.4937   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -1.4703    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648   -0.3324    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    1.3617   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666    0.1200   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194   -0.0156    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154    1.2039    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    2.9144   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3715    1.7123   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882    3.2855    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276    2.4532    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7740    0.7146    2.2200 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  2  0
 20 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 22 56  1  0
M  END


  Mrv1652305271900242D          

 22 21  0  0  0  0            999 V2000
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    0.2063    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
  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  2  0  0  0  0
 10 12  1  0  0  0  0
  1 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  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000782

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)

> <INCHI_KEY>
BNJOQKFENDDGSC-UHFFFAOYSA-N

> <FORMULA>
C18H34O4

> <MOLECULAR_WEIGHT>
314.4602

> <EXACT_MASS>
314.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.65404833327206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecanedioic acid

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.825478342666667

> <ALOGPS_LOGS>
-5.50

> <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>
87.951

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octadecanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000782
     RDKit          3D
Octadecanedioic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.9328    1.1481    2.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1395    1.7692    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3826    3.0455    0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241    1.1163    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8203   -0.2310    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -1.1510    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726   -1.6237    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -0.5696   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -1.1121   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677   -2.1472   -1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -1.6458   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -0.5107   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -0.0673   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -1.1627   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -0.6628    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910    0.4912   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833    0.8492    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188    1.9994    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804    2.3256    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9178    1.2135    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    0.1940    0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9165    1.2108    2.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8917    3.1735    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336    1.7946    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625    1.1482   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7392   -0.7873    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -0.0968    2.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -2.0641    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   -0.7387    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -2.4540    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -2.1863   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -0.1920   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    0.2523   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -1.5313   -2.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -0.2641   -2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -2.4648   -2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -3.0284   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -2.5130   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -1.4225    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    0.3172   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.9502   -2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.2615    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    0.8261   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -2.0126   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -1.4937   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -1.4703    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648   -0.3324    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    1.3617   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666    0.1200   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194   -0.0156    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154    1.2039    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    2.9144   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3715    1.7123   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882    3.2855    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276    2.4532    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7740    0.7146    2.2200 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  2  0
 20 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 22 56  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.334   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.668  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.002   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.335  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.669   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.003  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.336   0.385   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.336   1.925   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.670  -0.385   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.334  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.668   0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.002  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.335   0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.669  -0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.003   0.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.336  -0.385   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -11.336  -1.925   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -12.670   0.385   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
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   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    1   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   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0000782
HETATM    1  O1  UNL     1      -7.933   1.148   2.060  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.140   1.769   1.351  1.00  0.00           C  
HETATM    3  O2  UNL     1      -7.383   3.046   0.925  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.824   1.116   0.914  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.820  -0.231   1.502  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.697  -1.151   1.400  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.173  -1.624   0.100  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.560  -0.570  -0.729  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.014  -1.112  -2.051  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.968  -2.147  -1.806  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.784  -1.646  -1.017  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.072  -0.511  -1.704  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.093  -0.067  -0.846  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.102  -1.163  -0.607  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.227  -0.663   0.241  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.991   0.491  -0.351  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.083   0.849   0.645  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.919   1.999   0.160  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.980   2.326   1.163  1.00  0.00           C  
HETATM   20  C18 UNL     1       7.918   1.214   1.326  1.00  0.00           C  
HETATM   21  O3  UNL     1       7.886   0.194   0.599  1.00  0.00           O  
HETATM   22  O4  UNL     1       8.917   1.211   2.306  1.00  0.00           O  
HETATM   23  H1  UNL     1      -7.892   3.174   0.056  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.034   1.795   1.255  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.963   1.148  -0.214  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.739  -0.787   1.126  1.00  0.00           H  
HETATM   27  H5  UNL     1      -6.052  -0.097   2.623  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.981  -2.064   2.058  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.819  -0.739   2.040  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.422  -2.454   0.347  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.986  -2.186  -0.442  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.655  -0.192  -0.157  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.206   0.252  -0.965  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.816  -1.531  -2.674  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.567  -0.264  -2.603  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.544  -2.465  -2.802  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.440  -3.028  -1.330  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.068  -2.513  -0.984  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.030  -1.422   0.033  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.749   0.317  -1.942  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.354  -0.950  -2.653  1.00  0.00           H  
HETATM   42  H20 UNL     1       0.745   0.261   0.163  1.00  0.00           H  
HETATM   43  H21 UNL     1       1.564   0.826  -1.301  1.00  0.00           H  
HETATM   44  H22 UNL     1       1.641  -2.013  -0.048  1.00  0.00           H  
HETATM   45  H23 UNL     1       2.529  -1.494  -1.574  1.00  0.00           H  
HETATM   46  H24 UNL     1       3.967  -1.470   0.436  1.00  0.00           H  
HETATM   47  H25 UNL     1       2.865  -0.332   1.252  1.00  0.00           H  
HETATM   48  H26 UNL     1       3.391   1.362  -0.617  1.00  0.00           H  
HETATM   49  H27 UNL     1       4.467   0.120  -1.282  1.00  0.00           H  
HETATM   50  H28 UNL     1       5.719  -0.016   0.849  1.00  0.00           H  
HETATM   51  H29 UNL     1       4.615   1.204   1.610  1.00  0.00           H  
HETATM   52  H30 UNL     1       5.296   2.914  -0.015  1.00  0.00           H  
HETATM   53  H31 UNL     1       6.372   1.712  -0.835  1.00  0.00           H  
HETATM   54  H32 UNL     1       7.488   3.285   0.903  1.00  0.00           H  
HETATM   55  H33 UNL     1       6.428   2.453   2.147  1.00  0.00           H  
HETATM   56  H34 UNL     1       9.774   0.715   2.220  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   21   21   22
CONECT   22   56
END

HMDB0000782
     RDKit          3D
Octadecanedioic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.9328    1.1481    2.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1395    1.7692    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3826    3.0455    0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241    1.1163    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8203   -0.2310    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -1.1510    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726   -1.6237    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -0.5696   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -1.1121   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677   -2.1472   -1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -1.6458   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -0.5107   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -0.0673   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -1.1627   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -0.6628    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910    0.4912   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833    0.8492    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188    1.9994    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804    2.3256    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9178    1.2135    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    0.1940    0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9165    1.2108    2.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8917    3.1735    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336    1.7946    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625    1.1482   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7392   -0.7873    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -0.0968    2.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -2.0641    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   -0.7387    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -2.4540    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -2.1863   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -0.1920   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    0.2523   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -1.5313   -2.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -0.2641   -2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -2.4648   -2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -3.0284   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -2.5130   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -1.4225    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    0.3172   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.9502   -2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.2615    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    0.8261   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -2.0126   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -1.4937   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -1.4703    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648   -0.3324    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    1.3617   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666    0.1200   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194   -0.0156    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154    1.2039    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    2.9144   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3715    1.7123   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882    3.2855    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276    2.4532    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7740    0.7146    2.2200 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  2  0
 20 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 22 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,16-Hexadecanedicarboxylic acid	ChEBI
1,18-Octadecadioic acid	ChEBI
1,18-Octadecanedioic acid	ChEBI
Octadecane-1,18-dioic acid	ChEBI
1,16-Hexadecanedicarboxylate	Generator
1,18-Octadecadioate	Generator
1,18-Octadecanedioate	Generator
Octadecane-1,18-dioate	Generator
Octadecanedioate	Generator

Chemical Formula

C₁₈H₃₄O₄

Average Molecular Weight

314.4602

Monoisotopic Molecular Weight

314.245709576

IUPAC Name

octadecanedioic acid

Traditional Name

octadecanedioic acid

CAS Registry Number

871-70-5

SMILES

OC(=O)CCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)

InChI Key

BNJOQKFENDDGSC-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
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

Dicarboxylic acids (LMFA01170029 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0000782)

Excreta

Biofluid or Excreta

Feces (PMID: 27543620)
Urine (HMDB: HMDB0000782)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000782)

Source

Endogenous

Endogenous (HMDB: HMDB0000782)

Animal

Animal (HMDB: HMDB0000782)

Exogenous

Food

Food (HMDB: HMDB0000782)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000782)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0000782)

Lipid metabolism pathway (HMDB: HMDB0000782)

Biochemical process

Lipid transport (HMDB: HMDB0000782)

Role

Biological role

Energy source (HMDB: HMDB0000782)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00099 g/L	ALOGPS
logP	5.86	ALOGPS
logP	5.83	ChemAxon
logS	-5.5	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	17	ChemAxon
Refractivity	87.95 m³·mol⁻¹	ChemAxon
Polarizability	39.65 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]+	181.466	31661259
DarkChem	[M-H]-	178.11	31661259
AllCCS	[M+H]+	183.348	32859911
AllCCS	[M-H]-	182.469	32859911
DeepCCS	[M+H]+	171.445	30932474
DeepCCS	[M-H]-	168.42	30932474
DeepCCS	[M-2H]-	204.939	30932474
DeepCCS	[M+Na]+	180.603	30932474
AllCCS	[M+H]+	183.3	32859911
AllCCS	[M+H-H2O]+	180.6	32859911
AllCCS	[M+NH4]+	185.9	32859911
AllCCS	[M+Na]+	186.6	32859911
AllCCS	[M-H]-	182.5	32859911
AllCCS	[M+Na-2H]-	183.7	32859911
AllCCS	[M+HCOO]-	185.2	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.	10.6 minutes	32390414
Predicted by Siyang on May 30, 2022	19.2444 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.51 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	40.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2902.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	427.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	209.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	209.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	542.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	773.8 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	768.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	120.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1805.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	561.5 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	1673.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	658.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	441.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	632.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	428.1 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	92.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octadecanedioic acid	OC(=O)CCCCCCCCCCCCCCCCC(O)=O	3731.8	Standard polar	33892256
Octadecanedioic acid	OC(=O)CCCCCCCCCCCCCCCCC(O)=O	2329.5	Standard non polar	33892256
Octadecanedioic acid	OC(=O)CCCCCCCCCCCCCCCCC(O)=O	2532.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Octadecanedioic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)O	2631.0	Semi standard non polar	33892256
Octadecanedioic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	2706.3	Semi standard non polar	33892256
Octadecanedioic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)O	2881.5	Semi standard non polar	33892256
Octadecanedioic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3270.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Octadecanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1960000000-1a1de4df85b64456c609	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octadecanedioic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00g3-8793100000-e57ed61ea61cf59b7cd2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octadecanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octadecanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octadecanedioic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octadecanedioic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octadecanedioic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecanedioic acid Quattro_QQQ 10V, Negative-QTOF (Annotated)	splash10-03di-0009000000-a2515d8c7963934e2a46	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecanedioic acid Quattro_QQQ 25V, Negative-QTOF (Annotated)	splash10-0udi-0090000000-34f70f1f293855bd0974	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecanedioic acid Quattro_QQQ 40V, Negative-QTOF (Annotated)	splash10-053r-9031000000-710cc2000cff7ec1da49	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecanedioic acid Linear Ion Trap , negative-QTOF	splash10-0udi-0090000000-a9905162398a1b115ae8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecanedioic acid Linear Ion Trap , positive-QTOF	splash10-000i-0009000000-1e898a1ef2a3530c7abd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecanedioic acid 35V, Negative-QTOF	splash10-0w2a-0094000000-b1bcc3b35a5855370197	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanedioic acid 10V, Positive-QTOF	splash10-00kb-0093000000-4dba2641eb93c9c6dfd9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanedioic acid 20V, Positive-QTOF	splash10-014j-0191000000-914c9498be171f4aebe9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanedioic acid 40V, Positive-QTOF	splash10-0aba-7960000000-4a5dccb025f8c03f9bd7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanedioic acid 10V, Negative-QTOF	splash10-03di-0039000000-26c22cea9b6a162e1de0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanedioic acid 20V, Negative-QTOF	splash10-03dj-1096000000-bb4eb78e2e5823b3cb4e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanedioic acid 40V, Negative-QTOF	splash10-0a4l-9040000000-7c45927a58a212304a89	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanedioic acid 10V, Negative-QTOF	splash10-03di-0039000000-79913cd1df5af5e896af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanedioic acid 20V, Negative-QTOF	splash10-0002-1091000000-62cc3aa0ccaba7d4e40b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanedioic acid 40V, Negative-QTOF	splash10-0a4m-9260000000-51d4d9a456a5dd9d5ed8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanedioic acid 10V, Positive-QTOF	splash10-00kb-1392000000-47fef5bfae93858d2b83	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanedioic acid 20V, Positive-QTOF	splash10-00kb-5691000000-68cbbc4b111106e935a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanedioic acid 40V, Positive-QTOF	splash10-05o1-9100000000-fe2ac604378eb9e11a26	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022239

KNApSAcK ID

Not Available

Chemspider ID

63283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5748

PubChem Compound

70095

PDB ID

Not Available

ChEBI ID

133086

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Drake, Nathan L.; Melamed, Sidney. Tetratriacontanoic acid and related compounds. Journal of the American Chemical Society (1948), 70 364-7.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Tonsgard JH: Serum dicarboxylic acids in patients with Reye syndrome. J Pediatr. 1986 Sep;109(3):440-5. [PubMed:3746531 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Showing metabocard for Octadecanedioic acid (HMDB0000782)

MOL for HMDB0000782 (Octadecanedioic acid)

3D MOL for HMDB0000782 (Octadecanedioic acid)

3D SDF for HMDB0000782 (Octadecanedioic acid)

3D-SDF for HMDB0000782 (Octadecanedioic acid)

PDB for HMDB0000782 (Octadecanedioic acid)

3D PDB for HMDB0000782 (Octadecanedioic acid)

SMILES for HMDB0000782 (Octadecanedioic acid)

INCHI for HMDB0000782 (Octadecanedioic acid)

Structure for HMDB0000782 (Octadecanedioic acid)

3D Structure for HMDB0000782 (Octadecanedioic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra