Hmdb loader

Showing metabocard for hexadecanedioate (HMDB0304377)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:19:35 UTC
Update Date2021-09-24 09:19:35 UTC
HMDB IDHMDB0304377
Secondary Accession NumbersNone
Metabolite Identification
Common Namehexadecanedioate
DescriptionHexadecanedioate, also known as a,omega-hexadecanedioic acid or c16dca(2-), is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Hexadecanedioate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Hexadecanedioate can be found in a number of food items such as longan, soy bean, american pokeweed, and black crowberry, which makes hexadecanedioate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304377 (hexadecanedioate)

  Mrv1533005141521452D          

 20 19  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  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  2  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  2   3  -1  20  -1
M  END
Download

3D MOL for HMDB0304377 (hexadecanedioate)

HMDB0304377
     RDKit          3D
hexadecanedioate
 48 47  0  0  0  0  0  0  0  0999 V2000
    7.0477   -0.0392    0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    0.9037    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7965    1.1045   -0.9393 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.6935    1.8377    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703    1.2132   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116   -0.0852   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883   -0.8147   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -0.0421   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    0.3075    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -0.7850    1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.8559    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -1.5584    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959   -0.7616   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -0.6031   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720    0.0868    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687    0.2302    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011    1.0247   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1959    1.0798   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9455    0.5322   -0.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8134    1.7532   -2.0843 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.4094    1.9162    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006    2.8260   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153    1.9046   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869    1.0685   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1048   -0.7630   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -0.0330    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -1.7985   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -1.0232   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.9004   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -0.6351   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    0.8893    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    1.0688    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -0.2756    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -1.2139    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -2.6373    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -2.5218    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -1.0166    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -2.5211    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -1.3854   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    0.1856   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648   -1.6194   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -0.0364   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    1.1119    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -0.4838    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052   -0.7161    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464    0.8360    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553    2.0180   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742    0.4267   -1.8389 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  2  0
 18 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
M  CHG  2   3  -1  20  -1
M  END
Download

3D SDF for HMDB0304377 (hexadecanedioate)

  Mrv1533005141521452D          

 20 19  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  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  2  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  2   3  -1  20  -1
M  END
> <DATABASE_ID>
HMDB0304377

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-]C(=O)CCCCCCCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)/p-2

> <INCHI_KEY>
QQHJDPROMQRDLA-UHFFFAOYSA-L

> <FORMULA>
C16H28O4

> <MOLECULAR_WEIGHT>
284.397

> <EXACT_MASS>
284.199856541

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.457098513779286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexadecanedioate

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
4.9363410126666665

> <ALOGPS_LOGS>
-5.47

> <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>
80.25999999999999

> <JCHEM_REFRACTIVITY>
100.4232

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexadecanedioate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304377 (hexadecanedioate)

HMDB0304377
     RDKit          3D
hexadecanedioate
 48 47  0  0  0  0  0  0  0  0999 V2000
    7.0477   -0.0392    0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    0.9037    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7965    1.1045   -0.9393 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.6935    1.8377    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703    1.2132   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116   -0.0852   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883   -0.8147   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -0.0421   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    0.3075    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -0.7850    1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.8559    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -1.5584    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959   -0.7616   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -0.6031   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720    0.0868    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687    0.2302    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011    1.0247   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1959    1.0798   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9455    0.5322   -0.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8134    1.7532   -2.0843 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.4094    1.9162    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006    2.8260   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153    1.9046   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869    1.0685   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1048   -0.7630   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -0.0330    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -1.7985   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -1.0232   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.9004   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -0.6351   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    0.8893    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    1.0688    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -0.2756    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -1.2139    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -2.6373    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -2.5218    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -1.0166    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -2.5211    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -1.3854   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    0.1856   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648   -1.6194   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -0.0364   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    1.1119    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -0.4838    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052   -0.7161    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464    0.8360    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553    2.0180   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742    0.4267   -1.8389 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  2  0
 18 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
M  CHG  2   3  -1  20  -1
M  END
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PDB for HMDB0304377 (hexadecanedioate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.503   9.336   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      14.836  11.646   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      34.842   7.796   0.000  0.00  0.00           O-1
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    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   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END
Download

3D PDB for HMDB0304377 (hexadecanedioate)

COMPND    HMDB0304377
HETATM    1  O1  UNL     1       7.048  -0.039   0.859  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.845   0.904   0.077  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.797   1.104  -0.939  1.00  0.00           O1-
HETATM    4  C2  UNL     1       5.693   1.838   0.115  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.570   1.213  -0.678  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.212  -0.085  -0.054  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.088  -0.815  -0.746  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.803  -0.042  -0.781  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.255   0.307   0.554  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.928  -0.785   1.470  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.005  -1.856   1.098  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.412  -1.558   0.742  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.696  -0.762  -0.465  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.202  -0.603  -0.645  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.872   0.087   0.495  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.369   0.230   0.273  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.701   1.025  -0.957  1.00  0.00           C  
HETATM   18  C16 UNL     1      -7.196   1.080  -1.043  1.00  0.00           C  
HETATM   19  O3  UNL     1      -7.946   0.532  -0.197  1.00  0.00           O  
HETATM   20  O4  UNL     1      -7.813   1.753  -2.084  1.00  0.00           O1-
HETATM   21  H1  UNL     1       5.409   1.916   1.206  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.001   2.826  -0.285  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.715   1.905  -0.814  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.987   1.069  -1.717  1.00  0.00           H  
HETATM   25  H5  UNL     1       5.105  -0.763  -0.155  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.979  -0.033   1.016  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.994  -1.799  -0.245  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.429  -1.023  -1.781  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.944   0.900  -1.350  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.063  -0.635  -1.358  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.107   0.889   1.101  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.487   1.069   0.491  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.457  -0.276   2.390  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.871  -1.214   1.974  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.088  -2.637   1.944  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.469  -2.522   0.280  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.837  -1.017   1.663  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.987  -2.521   0.674  1.00  0.00           H  
HETATM   39  H19 UNL     1      -1.384  -1.385  -1.362  1.00  0.00           H  
HETATM   40  H20 UNL     1      -1.190   0.186  -0.549  1.00  0.00           H  
HETATM   41  H21 UNL     1      -3.665  -1.619  -0.736  1.00  0.00           H  
HETATM   42  H22 UNL     1      -3.368  -0.036  -1.569  1.00  0.00           H  
HETATM   43  H23 UNL     1      -3.485   1.112   0.671  1.00  0.00           H  
HETATM   44  H24 UNL     1      -3.761  -0.484   1.449  1.00  0.00           H  
HETATM   45  H25 UNL     1      -5.905  -0.716   0.292  1.00  0.00           H  
HETATM   46  H26 UNL     1      -5.746   0.836   1.148  1.00  0.00           H  
HETATM   47  H27 UNL     1      -5.255   2.018  -0.968  1.00  0.00           H  
HETATM   48  H28 UNL     1      -5.374   0.427  -1.839  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   19   20
END
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SMILES for HMDB0304377 (hexadecanedioate)

[O-]C(=O)CCCCCCCCCCCCCCC([O-])=O
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INCHI for HMDB0304377 (hexadecanedioate)

InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)/p-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
alpha,Omega-hexadecanedioateChEBI
C16DCA(2-)ChEBI
HexadecanedioateChEBI
a,Omega-hexadecanedioateGenerator
a,Omega-hexadecanedioic acidGenerator
alpha,Omega-hexadecanedioic acidGenerator
Α,omega-hexadecanedioateGenerator
Α,omega-hexadecanedioic acidGenerator
Hexadecanedioic acidGenerator
Hexadecanedioic acid(2-)Generator
Chemical FormulaC16H28O4
Average Molecular Weight284.397
Monoisotopic Molecular Weight284.199856541
IUPAC Namehexadecanedioate
Traditional Namehexadecanedioate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)CCCCCCCCCCCCCCC([O-])=O
InChI Identifier
InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)/p-2
InChI KeyQQHJDPROMQRDLA-UHFFFAOYSA-L
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-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
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030903
KNApSAcK IDNot Available
Chemspider ID5414441
KEGG Compound IDNot Available
BioCyc IDCPD-10511
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID76276
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available