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Showing metabocard for Octadecaneperoxoic acid (HMDB0255896)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:51:37 UTC
Update Date2021-09-26 23:11:07 UTC
HMDB IDHMDB0255896
Secondary Accession NumbersNone
Metabolite Identification
Common NameOctadecaneperoxoic acid
Descriptionoctadecaneperoxoic acid belongs to the class of organic compounds known as peroxycarboxylic acids. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group). Based on a literature review a significant number of articles have been published on octadecaneperoxoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Octadecaneperoxoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Octadecaneperoxoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255896 (Octadecaneperoxoic acid)


  Mrv1652309112117512D          

 21 20  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    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  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
 20 21  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255896 (Octadecaneperoxoic acid)

HMDB0255896
     RDKit          3D
Octadecaneperoxoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
   -8.8639   -0.7865   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5348    0.5602   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821    0.6018    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1469    0.3738   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    0.4373   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    0.2252   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    0.2986   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -0.7479    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -0.6996    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -0.9167   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -0.8989    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.4042    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    0.6788    1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    0.7301    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -0.4670    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494   -0.2827   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -0.0156    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7296    0.1290   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6737    0.0191   -1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372    0.3819    0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781    0.5196   -0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9631   -0.8270   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5380   -1.5652    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3877   -0.9002   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1360    0.6356    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7551    1.3950   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -0.2310    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8484    1.5347    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3478   -0.6069   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231    1.2243   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -0.3906    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984    1.4403    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -0.7771   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430    0.9634   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    0.0722   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    1.3276   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462   -1.7381   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875   -0.6701    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   -1.5650    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    0.2009    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -1.9167   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -0.1672   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -1.7404    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -1.2493   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    0.6189    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.1900    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    1.6948    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -0.0140    2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    1.1180    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    1.6339    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -1.3960    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905   -0.5685   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    0.5337   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325   -1.2402   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6555   -0.8839    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    0.8528    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781    1.4671   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 21 57  1  0
M  END
Download

3D SDF for HMDB0255896 (Octadecaneperoxoic acid)


  Mrv1652309112117512D          

 21 20  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    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  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
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255896

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OO

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)21-20/h20H,2-17H2,1H3

> <INCHI_KEY>
SHBUUTHKGIVMJT-UHFFFAOYSA-N

> <FORMULA>
C18H36O3

> <MOLECULAR_WEIGHT>
300.483

> <EXACT_MASS>
300.266445019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.649801654988075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecaneperoxoic acid

> <ALOGPS_LOGP>
7.93

> <JCHEM_LOGP>
7.064756370666668

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.664856392688878

> <JCHEM_PKA_STRONGEST_BASIC>
-6.007191813838262

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
87.92259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octadecaneperoxoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255896 (Octadecaneperoxoic acid)

HMDB0255896
     RDKit          3D
Octadecaneperoxoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
   -8.8639   -0.7865   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5348    0.5602   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821    0.6018    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1469    0.3738   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    0.4373   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    0.2252   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    0.2986   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -0.7479    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -0.6996    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -0.9167   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -0.8989    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.4042    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    0.6788    1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    0.7301    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -0.4670    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494   -0.2827   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -0.0156    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7296    0.1290   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6737    0.0191   -1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372    0.3819    0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781    0.5196   -0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9631   -0.8270   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5380   -1.5652    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3877   -0.9002   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1360    0.6356    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7551    1.3950   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -0.2310    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8484    1.5347    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3478   -0.6069   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231    1.2243   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -0.3906    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984    1.4403    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -0.7771   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430    0.9634   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    0.0722   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    1.3276   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462   -1.7381   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875   -0.6701    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   -1.5650    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    0.2009    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -1.9167   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -0.1672   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -1.7404    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -1.2493   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    0.6189    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.1900    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    1.6948    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -0.0140    2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    1.1180    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    1.6339    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -1.3960    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905   -0.5685   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    0.5337   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325   -1.2402   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6555   -0.8839    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    0.8528    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781    1.4671   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 21 57  1  0
M  END
Download

PDB for HMDB0255896 (Octadecaneperoxoic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      38.485  12.979   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      39.819  10.669   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      41.153  11.439   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
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                                                       
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   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END
Download

3D PDB for HMDB0255896 (Octadecaneperoxoic acid)

COMPND    HMDB0255896
HETATM    1  C1  UNL     1      -8.864  -0.787  -0.652  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.535   0.560  -0.049  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.082   0.602   0.381  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.147   0.374  -0.783  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.730   0.437  -0.234  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.705   0.225  -1.297  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.310   0.299  -0.739  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.107  -0.748   0.303  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.699  -0.700   0.884  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.340  -0.917  -0.151  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.781  -0.899   0.392  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.093   0.404   1.002  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.396   0.679   1.603  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.611   0.730   0.777  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.003  -0.467   0.014  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.349  -0.283  -0.708  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.479  -0.016   0.236  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.730   0.129  -0.589  1.00  0.00           C  
HETATM   19  O1  UNL     1       8.674   0.019  -1.834  1.00  0.00           O  
HETATM   20  O2  UNL     1       9.937   0.382   0.016  1.00  0.00           O  
HETATM   21  O3  UNL     1      11.078   0.520  -0.667  1.00  0.00           O  
HETATM   22  H1  UNL     1      -9.963  -0.827  -0.811  1.00  0.00           H  
HETATM   23  H2  UNL     1      -8.538  -1.565   0.065  1.00  0.00           H  
HETATM   24  H3  UNL     1      -8.388  -0.900  -1.651  1.00  0.00           H  
HETATM   25  H4  UNL     1      -9.136   0.636   0.891  1.00  0.00           H  
HETATM   26  H5  UNL     1      -8.755   1.395  -0.721  1.00  0.00           H  
HETATM   27  H6  UNL     1      -6.967  -0.231   1.132  1.00  0.00           H  
HETATM   28  H7  UNL     1      -6.848   1.535   0.915  1.00  0.00           H  
HETATM   29  H8  UNL     1      -6.348  -0.607  -1.224  1.00  0.00           H  
HETATM   30  H9  UNL     1      -6.323   1.224  -1.500  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.664  -0.391   0.501  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.598   1.440   0.207  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.824  -0.777  -1.788  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.843   0.963  -2.114  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.627   0.072  -1.585  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.143   1.328  -0.379  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.246  -1.738  -0.144  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.788  -0.670   1.175  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.648  -1.565   1.596  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.555   0.201   1.497  1.00  0.00           H  
HETATM   41  H20 UNL     1       0.222  -1.917  -0.615  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.294  -0.167  -0.983  1.00  0.00           H  
HETATM   43  H22 UNL     1       1.781  -1.740   1.148  1.00  0.00           H  
HETATM   44  H23 UNL     1       2.376  -1.249  -0.437  1.00  0.00           H  
HETATM   45  H24 UNL     1       1.317   0.619   1.807  1.00  0.00           H  
HETATM   46  H25 UNL     1       1.829   1.190   0.208  1.00  0.00           H  
HETATM   47  H26 UNL     1       3.358   1.695   2.157  1.00  0.00           H  
HETATM   48  H27 UNL     1       3.590  -0.014   2.506  1.00  0.00           H  
HETATM   49  H28 UNL     1       5.456   1.118   1.431  1.00  0.00           H  
HETATM   50  H29 UNL     1       4.480   1.634   0.069  1.00  0.00           H  
HETATM   51  H30 UNL     1       5.038  -1.396   0.557  1.00  0.00           H  
HETATM   52  H31 UNL     1       4.291  -0.569  -0.871  1.00  0.00           H  
HETATM   53  H32 UNL     1       6.288   0.534  -1.438  1.00  0.00           H  
HETATM   54  H33 UNL     1       6.533  -1.240  -1.235  1.00  0.00           H  
HETATM   55  H34 UNL     1       7.655  -0.884   0.917  1.00  0.00           H  
HETATM   56  H35 UNL     1       7.325   0.853   0.874  1.00  0.00           H  
HETATM   57  H36 UNL     1      11.078   1.467  -1.003  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   57
END
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SMILES for HMDB0255896 (Octadecaneperoxoic acid)

CCCCCCCCCCCCCCCCCC(=O)OO
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INCHI for HMDB0255896 (Octadecaneperoxoic acid)

InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)21-20/h20H,2-17H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
OctadecaneperoxoateGenerator
Chemical FormulaC18H36O3
Average Molecular Weight300.483
Monoisotopic Molecular Weight300.266445019
IUPAC Nameoctadecaneperoxoic acid
Traditional Nameoctadecaneperoxoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(=O)OO
InChI Identifier
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)21-20/h20H,2-17H2,1H3
InChI KeySHBUUTHKGIVMJT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peroxycarboxylic acids. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassPeroxycarboxylic acids and derivatives
Direct ParentPeroxycarboxylic acids
Alternative Parents
Substituents
  • Peroxycarboxylic acid
  • Hydroperoxide
  • Carboxylic acid salt
  • Peroxol
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP7.93ALOGPS
logP7.06ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)7.66ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity87.92 m³·mol⁻¹ChemAxon
Polarizability39.65 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
DeepCCS[M+H]+178.31230932474
DeepCCS[M-H]-174.29330932474
DeepCCS[M-2H]-211.64230932474
DeepCCS[M+Na]+187.46230932474
AllCCS[M+H]+185.832859911
AllCCS[M+H-H2O]+183.032859911
AllCCS[M+NH4]+188.532859911
AllCCS[M+Na]+189.232859911
AllCCS[M-H]-181.232859911
AllCCS[M+Na-2H]-182.432859911
AllCCS[M+HCOO]-183.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Octadecaneperoxoic acidCCCCCCCCCCCCCCCCCC(=O)OO3070.1Standard polar33892256
Octadecaneperoxoic acidCCCCCCCCCCCCCCCCCC(=O)OO2144.6Standard non polar33892256
Octadecaneperoxoic acidCCCCCCCCCCCCCCCCCC(=O)OO2238.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Octadecaneperoxoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-02ar-9860000000-9b70b4702e78ae8cde012021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octadecaneperoxoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID122208
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]