MiMeDB: Showing metabocard for Octadecanedioic acid (MMDBc0000544)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:40:11 UTC

Update Date

2024-04-30 19:32:56 UTC

Metabolite ID

MMDBc0000544

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>
MMDBc0000544

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₁₈H₃₄O₄

Average Mass

314.4602

Monoisotopic Mass

314.245709576

IUPAC Name

octadecanedioic acid

Traditional Name

octadecanedioic acid

CAS Registry Number

Not Available

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

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1960000000-1a1de4df85b64456c609	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00g3-8793100000-e57ed61ea61cf59b7cd2	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-03di-0009000000-a2515d8c7963934e2a46	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-0udi-0090000000-34f70f1f293855bd0974	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-053r-9031000000-710cc2000cff7ec1da49	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0udi-0090000000-a9905162398a1b115ae8	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-000i-0009000000-1e898a1ef2a3530c7abd	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0w2a-0094000000-b1bcc3b35a5855370197	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0093000000-4dba2641eb93c9c6dfd9	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-0191000000-914c9498be171f4aebe9	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aba-7960000000-4a5dccb025f8c03f9bd7	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0039000000-26c22cea9b6a162e1de0	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dj-1096000000-bb4eb78e2e5823b3cb4e	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9040000000-7c45927a58a212304a89	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0039000000-79913cd1df5af5e896af	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1091000000-62cc3aa0ccaba7d4e40b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4m-9260000000-51d4d9a456a5dd9d5ed8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-1392000000-47fef5bfae93858d2b83	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-5691000000-68cbbc4b111106e935a5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o1-9100000000-fe2ac604378eb9e11a26	2021-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, 100%_DMSO, experimental)		2012-12-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)		2012-12-05	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for Octadecanedioic acid (MMDBc0000544)

MOL for #<Metabolite:0x00007fb7e4a46020>

3D MOL for #<Metabolite:0x00007fb7e4a46020>

3D SDF for #<Metabolite:0x00007fb7e4a46020>

3D-SDF for #<Metabolite:0x00007fb7e4a46020>

PDB for #<Metabolite:0x00007fb7e4a46020>

3D PDB for #<Metabolite:0x00007fb7e4a46020>

SMILES for #<Metabolite:0x00007fb7e4a46020>

INCHI for #<Metabolite:0x00007fb7e4a46020>

Structure for #<Metabolite:0x00007fb7e4a46020>

3D Structure for #<Metabolite:0x00007fb7e4a46020>