Hmdb loader

Showing metabocard for octadecenedioate (HMDB0304442)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:48:38 UTC
Update Date2021-09-24 09:48:39 UTC
HMDB IDHMDB0304442
Secondary Accession NumbersNone
Metabolite Identification
Common Nameoctadecenedioate
DescriptionOctadecenedioate is also known as octadecenedioic acid. Octadecenedioate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Octadecenedioate can be found in a number of food items such as buffalo currant, pepper (c. pubescens), lemon grass, and common grape, which makes octadecenedioate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304442 (octadecenedioate)


  Mrv1533007131517152D          

 24 23  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
 23 13  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304442 (octadecenedioate)

HMDB0304442
     RDKit          3D
octadecenedioate
 54 53  0  0  0  0  0  0  0  0999 V2000
    9.8226    0.2844   -0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746   -0.0556   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4245   -0.4341   -2.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876   -0.0515    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820   -0.4087   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551   -0.4157    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    0.5155    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388    0.4294    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    1.3741    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    1.3671    1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -0.0096    1.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -0.5120    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985    0.3932    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    0.5341    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -0.7646    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394   -1.3868   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193   -0.4552   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -1.1631   -2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627   -0.2025   -2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1741    0.0015   -1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0510   -0.8643   -1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2118    1.1466   -1.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.3313   -2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417    0.2335    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -0.7055   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161   -1.4410    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138   -0.0477    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    0.2728   -0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277    1.5541    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -0.6258    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.6840    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    1.0696   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.3946    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    1.7107    2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    2.1098    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -0.7334    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    0.0609    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -1.5491    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -0.5868   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404    0.0345   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536    1.3836   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    1.0557    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079    1.2324    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070   -0.5246    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -1.4605    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -2.3559    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -1.5802   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    0.4756   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022   -0.2274   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5896   -2.0775   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285   -1.4107   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077   -0.6303   -3.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5724    0.7697   -2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4560    1.2118   -0.0311 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  2  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
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 22 54  1  0
M  END
Download

3D SDF for HMDB0304442 (octadecenedioate)


  Mrv1533007131517152D          

 24 23  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
 23 13  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304442

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCCCCCCCCCC(O)=O)=C(\[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h13,15H,1-12,14,16H2,(H,19,20)(H,21,22)/b15-13+

> <INCHI_KEY>
YDPSQMGOAILWPE-FYWRMAATSA-N

> <FORMULA>
C18H32O4

> <MOLECULAR_WEIGHT>
312.45

> <EXACT_MASS>
312.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.032110839597685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-octadec-2-enedioic acid

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.823301832333334

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.291344434202233

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.68617964747563

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
89.04429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-octadec-2-enedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304442 (octadecenedioate)

HMDB0304442
     RDKit          3D
octadecenedioate
 54 53  0  0  0  0  0  0  0  0999 V2000
    9.8226    0.2844   -0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746   -0.0556   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4245   -0.4341   -2.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876   -0.0515    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820   -0.4087   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551   -0.4157    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    0.5155    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388    0.4294    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    1.3741    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    1.3671    1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -0.0096    1.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -0.5120    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985    0.3932    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    0.5341    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -0.7646    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394   -1.3868   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193   -0.4552   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -1.1631   -2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627   -0.2025   -2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1741    0.0015   -1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0510   -0.8643   -1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2118    1.1466   -1.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.3313   -2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417    0.2335    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -0.7055   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161   -1.4410    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138   -0.0477    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    0.2728   -0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277    1.5541    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -0.6258    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.6840    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    1.0696   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.3946    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    1.7107    2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    2.1098    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -0.7334    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    0.0609    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -1.5491    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -0.5868   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404    0.0345   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536    1.3836   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    1.0557    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079    1.2324    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070   -0.5246    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -1.4605    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -2.3559    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -1.5802   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    0.4756   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022   -0.2274   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5896   -2.0775   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285   -1.4107   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077   -0.6303   -3.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5724    0.7697   -2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4560    1.2118   -0.0311 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  2  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
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 22 54  1  0
M  END
Download

PDB for HMDB0304442 (octadecenedioate)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.339  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      22.673  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0      21.339   0.000   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      18.672  -3.080   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15   23                                                  
CONECT   14   12   16                                                       
CONECT   15   13   17   24                                                  
CONECT   16   14   18                                                       
CONECT   17   15   19   20                                                  
CONECT   18   16   21   22                                                  
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   18                                                            
CONECT   23   13                                                            
CONECT   24   15                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END
Download

3D PDB for HMDB0304442 (octadecenedioate)

COMPND    HMDB0304442
HETATM    1  O1  UNL     1       9.823   0.284  -0.483  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.675  -0.056  -0.860  1.00  0.00           C  
HETATM    3  O2  UNL     1       8.425  -0.434  -2.167  1.00  0.00           O  
HETATM    4  C2  UNL     1       7.588  -0.051   0.095  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.382  -0.409  -0.303  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.255  -0.416   0.642  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.156   0.516   0.201  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.039   0.429   1.252  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.961   1.374   0.775  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.831   1.367   1.750  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.254  -0.010   1.886  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.243  -0.512   0.563  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.299   0.393   0.030  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.493   0.534   0.936  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.167  -0.765   1.194  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.639  -1.387  -0.085  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.619  -0.455  -0.758  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.072  -1.163  -2.041  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.063  -0.203  -2.708  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.174   0.002  -1.746  1.00  0.00           C  
HETATM   21  O3  UNL     1      -8.051  -0.864  -1.628  1.00  0.00           O  
HETATM   22  O4  UNL     1      -7.212   1.147  -1.002  1.00  0.00           O  
HETATM   23  H1  UNL     1       8.682  -1.331  -2.558  1.00  0.00           H  
HETATM   24  H2  UNL     1       7.742   0.234   1.109  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.186  -0.705  -1.328  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.816  -1.441   0.769  1.00  0.00           H  
HETATM   27  H5  UNL     1       5.614  -0.048   1.622  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.715   0.273  -0.766  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.528   1.554   0.193  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.647  -0.626   1.195  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.440   0.684   2.234  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.662   1.070  -0.244  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.432   2.395   0.708  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.164   1.711   2.770  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.071   2.110   1.410  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.994  -0.733   2.309  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.581   0.061   2.634  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.624  -1.549   0.754  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.561  -0.587  -0.189  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.640   0.035  -0.986  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.854   1.384  -0.179  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.197   1.056   1.887  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.208   1.232   0.461  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.107  -0.525   1.778  1.00  0.00           H  
HETATM   45  H23 UNL     1      -2.552  -1.461   1.807  1.00  0.00           H  
HETATM   46  H24 UNL     1      -4.128  -2.356   0.176  1.00  0.00           H  
HETATM   47  H25 UNL     1      -2.831  -1.580  -0.823  1.00  0.00           H  
HETATM   48  H26 UNL     1      -4.132   0.476  -1.115  1.00  0.00           H  
HETATM   49  H27 UNL     1      -5.502  -0.227  -0.166  1.00  0.00           H  
HETATM   50  H28 UNL     1      -5.590  -2.078  -1.705  1.00  0.00           H  
HETATM   51  H29 UNL     1      -4.229  -1.411  -2.691  1.00  0.00           H  
HETATM   52  H30 UNL     1      -6.408  -0.630  -3.667  1.00  0.00           H  
HETATM   53  H31 UNL     1      -5.572   0.770  -2.910  1.00  0.00           H  
HETATM   54  H32 UNL     1      -7.456   1.212  -0.031  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5    5   24
CONECT    5    6   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   48   49
CONECT   18   19   50   51
CONECT   19   20   52   53
CONECT   20   21   21   22
CONECT   22   54
END
Download

SMILES for HMDB0304442 (octadecenedioate)

[H]\C(CCCCCCCCCCCCCCC(O)=O)=C(\[H])C(O)=O
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INCHI for HMDB0304442 (octadecenedioate)

InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h13,15H,1-12,14,16H2,(H,19,20)(H,21,22)/b15-13+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E)-Octadec-2-enedioateGenerator
Octadecenedioic acidMeSH, Generator
Chemical FormulaC18H32O4
Average Molecular Weight312.45
Monoisotopic Molecular Weight312.23005951
IUPAC Name(2E)-octadec-2-enedioic acid
Traditional Name(2E)-octadec-2-enedioic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCCCCCCCCC(O)=O)=C(\[H])C(O)=O
InChI Identifier
InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h13,15H,1-12,14,16H2,(H,19,20)(H,21,22)/b15-13+
InChI KeyYDPSQMGOAILWPE-FYWRMAATSA-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.
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
  • Unsaturated 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
PropertyValueSource
logP5.86ALOGPS
logP5.82ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)4.69ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity89.04 m³·mol⁻¹ChemAxon
Polarizability39.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+180.99532859911
AllCCS[M+H-H2O]+178.18532859911
AllCCS[M+Na]+184.33932859911
AllCCS[M+NH4]+183.59332859911
AllCCS[M-H]-182.01132859911
AllCCS[M+Na-2H]-183.36232859911
AllCCS[M+HCOO]-185.032859911
DeepCCS[M+H]+185.45430932474
DeepCCS[M-H]-182.90330932474
DeepCCS[M-2H]-216.10830932474
DeepCCS[M+Na]+192.55830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octadecenedioate 10V, Positive-QTOFsplash10-01ot-0093000000-8bc1240bf38fadaa35a32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octadecenedioate 20V, Positive-QTOFsplash10-00kb-0191000000-fc8a447233248b507e472019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octadecenedioate 40V, Positive-QTOFsplash10-0pi9-6940000000-a891b24727593fd6683d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octadecenedioate 10V, Negative-QTOFsplash10-03di-0039000000-173e52c73af57911f2742019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octadecenedioate 20V, Negative-QTOFsplash10-03dl-1096000000-4a99591836e5d50acc132019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octadecenedioate 40V, Negative-QTOFsplash10-052f-9150000000-1e2646909181505352df2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octadecenedioate 10V, Positive-QTOFsplash10-01ot-1392000000-a3095cfdadb4a5b9cafd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octadecenedioate 20V, Positive-QTOFsplash10-0771-2490000000-e1389c64d929f79a7e582021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octadecenedioate 40V, Positive-QTOFsplash10-053s-9200000000-3e69f906f36fdab152802021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octadecenedioate 10V, Negative-QTOFsplash10-03di-0029000000-9898f98824c3e7f142422021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octadecenedioate 20V, Negative-QTOFsplash10-01ox-1095000000-82fdcf631424d71e14342021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octadecenedioate 40V, Negative-QTOFsplash10-0006-9170000000-cf8e78ada364100aac7b2021-10-21Wishart LabView Spectrum
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 IDFDB031068
KNApSAcK IDNot Available
Chemspider ID4944698
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6440435
PDB IDNot Available
ChEBI IDNot Available
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