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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:13:04 UTC

Update Date

2021-10-01 22:49:48 UTC

HMDB ID

HMDB0255988

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Polypropylene

Description

12-(3-octyloxiran-2-yl)dodecanoic acid 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. Based on a literature review very few articles have been published on 12-(3-octyloxiran-2-yl)dodecanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Polypropylene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Polypropylene 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

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

HMDB0255988
     RDKit          3D
Polypropylene
 67 67  0  0  0  0  0  0  0  0999 V2000
    7.8551    0.0872    3.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8146    0.5478    2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836   -0.5581    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -0.1053    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    1.0938   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    1.5165   -1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521    0.6905   -2.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -0.6614   -2.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -1.0195   -2.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -0.3367   -2.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482   -0.2497   -1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -0.9890   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856   -0.0854    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    1.0124   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    0.5270   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185   -0.3318   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326    0.3837    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224   -0.4822    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5474   -0.9212   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6799   -1.7868    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5274   -1.0694    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1618    0.1759    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9681    0.8157    1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0372    0.3037    3.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6744    1.9896    1.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8289    0.4998    2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695   -1.0057    3.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5768    0.5079    4.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2016    1.4378    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    0.8133    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843   -0.9208    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -1.3972    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667    0.2337    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080   -0.9533   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    1.9430    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9571    1.0528   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125    2.5139   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948    1.9424   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    0.7754   -3.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623    1.3075   -3.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -0.9156   -3.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -1.4835   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -2.1556   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    0.7847   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -1.6930    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -1.6098   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508   -0.6838    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443    0.3879    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.7010   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1457   -0.0333   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -1.2891   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -0.5574   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0653    1.2550   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    0.0620    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100   -1.3451    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9620   -1.6034   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189   -0.1011   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3302   -2.0059   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421   -2.7329    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3767   -1.7743    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0164   -0.9043    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4261    0.8637    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8670   -0.1003    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3363    2.7357    1.1500 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
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 23 24  2  0
 23 25  1  0
 11  9  1  0
  1 26  1  0
  1 27  1  0
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  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
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  5 35  1  0
  5 36  1  0
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 21 64  1  0
 22 65  1  0
 22 66  1  0
 25 67  1  0
M  END


  Mrv1652309112118132D          

 25 25  0  0  0  0            999 V2000
   -9.2072   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4927   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7783   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -1.5395    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
  9 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255988

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC1OC1CCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h20-21H,2-19H2,1H3,(H,23,24)

> <INCHI_KEY>
NSYDMBURIUSUDH-UHFFFAOYSA-N

> <FORMULA>
C22H42O3

> <MOLECULAR_WEIGHT>
354.575

> <EXACT_MASS>
354.313395212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.253577799357586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-(3-octyloxiran-2-yl)dodecanoic acid

> <ALOGPS_LOGP>
8.12

> <JCHEM_LOGP>
7.624076206000002

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655532794

> <JCHEM_PKA_STRONGEST_BASIC>
-4.202560190318897

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
104.2105

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
polypropylene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255988
     RDKit          3D
Polypropylene
 67 67  0  0  0  0  0  0  0  0999 V2000
    7.8551    0.0872    3.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8146    0.5478    2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836   -0.5581    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -0.1053    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    1.0938   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    1.5165   -1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521    0.6905   -2.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -0.6614   -2.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -1.0195   -2.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -0.3367   -2.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482   -0.2497   -1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -0.9890   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856   -0.0854    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    1.0124   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    0.5270   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185   -0.3318   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326    0.3837    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224   -0.4822    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5474   -0.9212   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6799   -1.7868    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5274   -1.0694    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1618    0.1759    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9681    0.8157    1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0372    0.3037    3.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6744    1.9896    1.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8289    0.4998    2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695   -1.0057    3.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5768    0.5079    4.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2016    1.4378    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    0.8133    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843   -0.9208    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -1.3972    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667    0.2337    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080   -0.9533   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    1.9430    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9571    1.0528   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125    2.5139   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948    1.9424   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    0.7754   -3.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623    1.3075   -3.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -0.9156   -3.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -1.4835   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -2.1556   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    0.7847   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -1.6930    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -1.6098   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508   -0.6838    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443    0.3879    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.7010   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    1.6346    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058    1.4120   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -0.0333   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -1.2891   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -0.5574   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    0.8536    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    1.2550   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    0.0620    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100   -1.3451    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9620   -1.6034   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189   -0.1011   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3302   -2.0059   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421   -2.7329    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3767   -1.7743    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0164   -0.9043    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4261    0.8637    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8670   -0.1003    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3363    2.7357    1.1500 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 11  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 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
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 25 67  1  0
M  END

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     -17.187  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.853  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.519  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.186  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.852  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.517  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.977  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.747  -2.667   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.976  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.357  -1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.691  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.025  -1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.358  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.692  -1.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.026  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.359  -1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.693  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.027  -1.334   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.360  -0.564   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.027  -2.874   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   11                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    9                                                       
CONECT   12   10   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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0255988
HETATM    1  C1  UNL     1       7.855   0.087   3.202  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.815   0.548   2.175  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.584  -0.558   1.196  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.524  -0.105   0.178  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.918   1.094  -0.588  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.909   1.517  -1.580  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.552   0.690  -2.719  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.038  -0.661  -2.683  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.766  -1.020  -2.020  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.570  -0.337  -2.590  1.00  0.00           O  
HETATM   11  C10 UNL     1       1.948  -0.250  -1.133  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.867  -0.989  -0.350  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.086  -0.085   0.534  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.631   1.012  -0.190  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.617   0.527  -1.196  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.718  -0.332  -0.621  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.533   0.384   0.407  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.622  -0.482   0.984  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.547  -0.921  -0.098  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.680  -1.787   0.411  1.00  0.00           C  
HETATM   21  C20 UNL     1      -7.527  -1.069   1.427  1.00  0.00           C  
HETATM   22  C21 UNL     1      -8.162   0.176   0.882  1.00  0.00           C  
HETATM   23  C22 UNL     1      -8.968   0.816   1.928  1.00  0.00           C  
HETATM   24  O2  UNL     1      -9.037   0.304   3.063  1.00  0.00           O  
HETATM   25  O3  UNL     1      -9.674   1.990   1.713  1.00  0.00           O  
HETATM   26  H1  UNL     1       8.829   0.500   2.891  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.870  -1.006   3.266  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.577   0.508   4.178  1.00  0.00           H  
HETATM   29  H4  UNL     1       7.202   1.438   1.635  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.873   0.813   2.690  1.00  0.00           H  
HETATM   31  H6  UNL     1       7.484  -0.921   0.704  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.103  -1.397   1.749  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.667   0.234   0.862  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.108  -0.953  -0.349  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.982   1.943   0.170  1.00  0.00           H  
HETATM   36  H11 UNL     1       6.957   1.053  -0.991  1.00  0.00           H  
HETATM   37  H12 UNL     1       5.312   2.514  -2.065  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.995   1.942  -1.076  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.420   0.775  -3.494  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.762   1.308  -3.318  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.864  -0.916  -3.838  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.774  -1.484  -2.470  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.524  -2.156  -2.042  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.147   0.785  -0.878  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.437  -1.693   0.325  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.226  -1.610  -0.964  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.651  -0.684   1.086  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.744   0.388   1.298  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.073   1.701  -0.707  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.155   1.635   0.561  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.106   1.412  -1.653  1.00  0.00           H  
HETATM   52  H27 UNL     1      -1.146  -0.033  -2.023  1.00  0.00           H  
HETATM   53  H28 UNL     1      -2.381  -1.289  -0.229  1.00  0.00           H  
HETATM   54  H29 UNL     1      -3.408  -0.557  -1.489  1.00  0.00           H  
HETATM   55  H30 UNL     1      -2.916   0.854   1.203  1.00  0.00           H  
HETATM   56  H31 UNL     1      -4.065   1.255  -0.077  1.00  0.00           H  
HETATM   57  H32 UNL     1      -5.128   0.062   1.807  1.00  0.00           H  
HETATM   58  H33 UNL     1      -4.110  -1.345   1.469  1.00  0.00           H  
HETATM   59  H34 UNL     1      -4.962  -1.603  -0.784  1.00  0.00           H  
HETATM   60  H35 UNL     1      -5.919  -0.101  -0.728  1.00  0.00           H  
HETATM   61  H36 UNL     1      -7.330  -2.006  -0.460  1.00  0.00           H  
HETATM   62  H37 UNL     1      -6.342  -2.733   0.830  1.00  0.00           H  
HETATM   63  H38 UNL     1      -8.377  -1.774   1.667  1.00  0.00           H  
HETATM   64  H39 UNL     1      -7.016  -0.904   2.394  1.00  0.00           H  
HETATM   65  H40 UNL     1      -7.426   0.864   0.416  1.00  0.00           H  
HETATM   66  H41 UNL     1      -8.867  -0.100   0.054  1.00  0.00           H  
HETATM   67  H42 UNL     1      -9.336   2.736   1.150  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   11   43
CONECT   10   11
CONECT   11   12   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   57   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   24   25
CONECT   25   67
END

HMDB0255988
     RDKit          3D
Polypropylene
 67 67  0  0  0  0  0  0  0  0999 V2000
    7.8551    0.0872    3.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8146    0.5478    2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836   -0.5581    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -0.1053    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    1.0938   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    1.5165   -1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521    0.6905   -2.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -0.6614   -2.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -1.0195   -2.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -0.3367   -2.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482   -0.2497   -1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -0.9890   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856   -0.0854    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    1.0124   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    0.5270   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185   -0.3318   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326    0.3837    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224   -0.4822    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5474   -0.9212   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6799   -1.7868    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5274   -1.0694    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1618    0.1759    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9681    0.8157    1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0372    0.3037    3.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6744    1.9896    1.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8289    0.4998    2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695   -1.0057    3.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5768    0.5079    4.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2016    1.4378    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    0.8133    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843   -0.9208    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -1.3972    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667    0.2337    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080   -0.9533   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    1.9430    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9571    1.0528   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125    2.5139   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948    1.9424   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    0.7754   -3.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623    1.3075   -3.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -0.9156   -3.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -1.4835   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -2.1556   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    0.7847   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -1.6930    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -1.6098   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508   -0.6838    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443    0.3879    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.7010   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    1.6346    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058    1.4120   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -0.0333   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -1.2891   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -0.5574   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    0.8536    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    1.2550   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    0.0620    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100   -1.3451    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9620   -1.6034   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189   -0.1011   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3302   -2.0059   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421   -2.7329    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3767   -1.7743    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0164   -0.9043    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4261    0.8637    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8670   -0.1003    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3363    2.7357    1.1500 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 11  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 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
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 25 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12-(3-Octyloxiran-2-yl)dodecanoate	Generator

Chemical Formula

C₂₂H₄₂O₃

Average Molecular Weight

354.575

Monoisotopic Molecular Weight

354.313395212

IUPAC Name

12-(3-octyloxiran-2-yl)dodecanoic acid

Traditional Name

polypropylene

CAS Registry Number

Not Available

SMILES

CCCCCCCCC1OC1CCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C22H42O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h20-21H,2-19H2,1H3,(H,23,24)

InChI Key

NSYDMBURIUSUDH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Epoxy fatty acid
Heterocyclic fatty acid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.12	ALOGPS
logP	7.62	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	104.21 m³·mol⁻¹	ChemAxon
Polarizability	47.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.589	30932474
DeepCCS	[M-H]-	188.92	30932474
DeepCCS	[M-2H]-	224.014	30932474
DeepCCS	[M+Na]+	200.305	30932474
AllCCS	[M+H]+	206.2	32859911
AllCCS	[M+H-H2O]+	203.8	32859911
AllCCS	[M+NH4]+	208.5	32859911
AllCCS	[M+Na]+	209.1	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	197.0	32859911
AllCCS	[M+HCOO]-	199.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polypropylene	CCCCCCCCC1OC1CCCCCCCCCCCC(O)=O	3869.5	Standard polar	33892256
Polypropylene	CCCCCCCCC1OC1CCCCCCCCCCCC(O)=O	2551.7	Standard non polar	33892256
Polypropylene	CCCCCCCCC1OC1CCCCCCCCCCCC(O)=O	2694.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Polypropylene GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r7-7590000000-bfd3f3a15ab1a92639ad	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypropylene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypropylene GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypropylene GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

473412

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Enzymes

Enzyme Details

1. Trimeric autotransporter adhesin AtaA

General function:: Not Available
Specific function:: Responsible for autoagglutination, and for adhesion to abiotic and biotic surfaces such as polystyrene (PS), type I collagen, polypropylene (PP), polyvinylchloride (PVC), glass and stainless steel (SS). Adhesion is much stronger than that mediated by Yersinia YadA in a comparative assay. Confers autoagglutination and binding to PS, type I collagen, PP, PVC, glass and SS upon expression in Acinetobacter baylyi strain ADP1 (PubMed:23155410). Involved in rapid, irreversible adherence to polyurethane (PubMed:17090933). Forms an unusual biofilm (PubMed:31972092). An extended, surface exposed fiber binds to quartz crystals, PS and glass. It can be removed by washing in distilled water (PubMed:27305955, PubMed:28720107).
Gene Name:: ATAA
Uniprot ID:: K7ZP88
Molecular weight:: 359306.795

Showing metabocard for Polypropylene (HMDB0255988)

MOL for HMDB0255988 (Polypropylene)

3D MOL for HMDB0255988 (Polypropylene)

3D SDF for HMDB0255988 (Polypropylene)

3D-SDF for HMDB0255988 (Polypropylene)

PDB for HMDB0255988 (Polypropylene)

3D PDB for HMDB0255988 (Polypropylene)

SMILES for HMDB0255988 (Polypropylene)

INCHI for HMDB0255988 (Polypropylene)

Structure for HMDB0255988 (Polypropylene)

3D Structure for HMDB0255988 (Polypropylene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

Enzymes