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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:46:41 UTC

Update Date

2021-09-26 23:16:10 UTC

HMDB ID

HMDB0258935

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tetratriacontanoic acid

Description

tetratriacontanoic acid, also known as geddic acid or C34:0, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review a small amount of articles have been published on tetratriacontanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetratriacontanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetratriacontanoic 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

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


  Mrv1652309272007452D          

 36 35  0  0  0  0            999 V2000
 9995.8239 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5388 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2538 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9686 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6834 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3991 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1127 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8283 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5420 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2577 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9733 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6869 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4026 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1203 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8339 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5495 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2631 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.9788 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.6944 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.4080 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.1236 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1091 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3943 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6793 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9644 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2475 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5327 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8179 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1029 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3880 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6731 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9583 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2433 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9583 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.8374 9998.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.5524 9998.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0258935
     RDKit          3D
Tetratriacontanoic acid
104103  0  0  0  0  0  0  0  0999 V2000
   12.0567   -2.4534    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8867   -2.1920    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4524   -1.7572    2.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1509   -0.4813    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7027   -0.0518    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4146    1.1782    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938    1.1243   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    0.2955   -1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155   -1.1632   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235   -1.8758   -2.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992   -1.4176   -2.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -1.6282   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -1.1610   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    0.2968   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    0.8099   -1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    2.2476   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    3.0859   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    3.3118   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    2.1572   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    1.4325   -2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    0.2621   -1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    0.6617   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309272007452D          

 36 35  0  0  0  0            999 V2000
 9995.8239 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5388 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2538 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9686 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6834 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3991 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1127 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8283 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5420 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2577 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9733 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6869 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4026 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1203 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8339 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5495 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2631 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.9788 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.6944 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.4080 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.1236 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1091 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3943 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6793 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9644 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2475 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5327 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8179 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1029 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3880 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6731 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9583 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2433 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9583 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.8374 9998.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.5524 9998.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258935

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h2-33H2,1H3,(H,35,36)

> <INCHI_KEY>
UTGPYHWDXYRYGT-UHFFFAOYSA-N

> <FORMULA>
C34H68O2

> <MOLECULAR_WEIGHT>
508.916

> <EXACT_MASS>
508.52193143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.06216846005367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetratriacontanoic acid

> <ALOGPS_LOGP>
10.62

> <JCHEM_LOGP>
14.25881874766667

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
159.90160000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetratriacontanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258935
     RDKit          3D
Tetratriacontanoic acid
104103  0  0  0  0  0  0  0  0999 V2000
   12.0567   -2.4534    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8867   -2.1920    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4524   -1.7572    2.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1509   -0.4813    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7027   -0.0518    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4146    1.1782    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938    1.1243   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    0.2955   -1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155   -1.1632   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235   -1.8758   -2.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992   -1.4176   -2.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -1.6282   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -1.1610   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    0.2968   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    0.8099   -1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    2.2476   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    3.0859   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    3.3118   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    2.1572   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    1.4325   -2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    0.2621   -1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    0.6617   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522    1.6318   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6839    2.1037   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8033    1.2126   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864    0.0024    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8364   -0.6714    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5760   -1.0288   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7819   -1.8590    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9126   -1.3855    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7381   -1.2064    2.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0906   -0.7744    2.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8796   -0.6000    4.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8919    0.4167    4.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2756    1.7105    5.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7977    0.3611    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8197   -1.5729   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902   -1.4014   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4984   -1.7552   -3.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -2.9707   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5619   -0.3239   -2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520   -1.9174   -3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -1.0623   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399   -2.7127   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -1.7770   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -1.3856   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    0.8744   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874    0.5569   -2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    0.5353   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    0.2029   -2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    2.3007   -2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    2.6816   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    4.1208   -2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548    2.7717   -3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    4.0211   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955    3.9227   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    1.4806   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9041   -0.5480   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234   -0.2458   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493    1.1718    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955    1.1820   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9789    2.5622   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2290    2.5491    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0838    3.0587   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6012    1.8538    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3715    0.9457   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8615    0.0673    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36104  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8658.8718663.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8660.2068663.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8661.5408663.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8662.8758663.832   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.2098663.064   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.5458663.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8666.8778663.064   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8668.2138663.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8669.5458663.064   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8670.8818663.832   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8672.2178663.064   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8673.5498663.832   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8674.8858663.064   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8676.2258663.832   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8677.5578663.064   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8678.8928663.832   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8680.2248663.064   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8681.5608663.832   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8682.8968663.064   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8684.2288663.832   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8685.5648663.064   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8657.5378663.832   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8656.2038663.064   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8654.8688663.832   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8653.5348663.064   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8652.1958663.832   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8650.8618663.064   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8649.5278663.832   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8648.1928663.064   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8646.8588663.832   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8645.5238663.064   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8644.1898663.832   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0    8642.8548663.064   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0    8644.1898665.373   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0    8686.8978663.836   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8688.2318663.068   0.000  0.00  0.00           C+0
CONECT    1    2   22                                                       
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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   35                                                       
CONECT   22    1   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   21   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

COMPND    HMDB0258935
HETATM    1  C1  UNL     1      12.057  -2.453   0.490  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.887  -2.192   1.955  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.452  -1.757   2.197  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.151  -0.481   1.405  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.703  -0.052   1.656  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.415   1.178   0.889  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.594   1.124  -0.566  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.779   0.295  -1.464  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.815  -1.163  -1.225  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.023  -1.876  -2.340  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.599  -1.418  -2.399  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.802  -1.628  -1.158  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.370  -1.161  -1.297  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.345   0.297  -1.610  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.881   0.810  -1.765  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.028   2.248  -2.076  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.867   3.086  -2.345  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.193   3.312  -1.362  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.989   2.157  -0.865  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.668   1.432  -2.003  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.502   0.262  -1.575  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.643   0.662  -0.632  1.00  0.00           C  
HETATM   23  C23 UNL     1      -4.552   1.632  -1.265  1.00  0.00           C  
HETATM   24  C24 UNL     1      -5.684   2.104  -0.484  1.00  0.00           C  
HETATM   25  C25 UNL     1      -6.803   1.213  -0.144  1.00  0.00           C  
HETATM   26  C26 UNL     1      -6.486   0.002   0.621  1.00  0.00           C  
HETATM   27  C27 UNL     1      -7.836  -0.671   1.057  1.00  0.00           C  
HETATM   28  C28 UNL     1      -8.576  -1.029  -0.165  1.00  0.00           C  
HETATM   29  C29 UNL     1      -9.782  -1.859   0.003  1.00  0.00           C  
HETATM   30  C30 UNL     1     -10.913  -1.385   0.796  1.00  0.00           C  
HETATM   31  C31 UNL     1     -10.738  -1.206   2.263  1.00  0.00           C  
HETATM   32  C32 UNL     1     -12.091  -0.774   2.896  1.00  0.00           C  
HETATM   33  C33 UNL     1     -11.880  -0.600   4.364  1.00  0.00           C  
HETATM   34  C34 UNL     1     -10.892   0.417   4.736  1.00  0.00           C  
HETATM   35  O1  UNL     1      -9.671   0.136   4.761  1.00  0.00           O  
HETATM   36  O2  UNL     1     -11.276   1.711   5.070  1.00  0.00           O  
HETATM   37  H1  UNL     1      12.174  -1.477  -0.036  1.00  0.00           H  
HETATM   38  H2  UNL     1      13.003  -3.017   0.257  1.00  0.00           H  
HETATM   39  H3  UNL     1      11.163  -2.953   0.061  1.00  0.00           H  
HETATM   40  H4  UNL     1      12.153  -3.066   2.571  1.00  0.00           H  
HETATM   41  H5  UNL     1      12.553  -1.324   2.204  1.00  0.00           H  
HETATM   42  H6  UNL     1      10.254  -1.597   3.266  1.00  0.00           H  
HETATM   43  H7  UNL     1       9.734  -2.513   1.826  1.00  0.00           H  
HETATM   44  H8  UNL     1      10.365  -0.642   0.337  1.00  0.00           H  
HETATM   45  H9  UNL     1      10.798   0.361   1.748  1.00  0.00           H  
HETATM   46  H10 UNL     1       8.632   0.198   2.783  1.00  0.00           H  
HETATM   47  H11 UNL     1       8.011  -0.858   1.485  1.00  0.00           H  
HETATM   48  H12 UNL     1       7.392   1.600   1.171  1.00  0.00           H  
HETATM   49  H13 UNL     1       9.090   2.032   1.272  1.00  0.00           H  
HETATM   50  H14 UNL     1       8.608   2.209  -0.977  1.00  0.00           H  
HETATM   51  H15 UNL     1       9.692   0.841  -0.825  1.00  0.00           H  
HETATM   52  H16 UNL     1       8.103   0.546  -2.537  1.00  0.00           H  
HETATM   53  H17 UNL     1       6.712   0.684  -1.367  1.00  0.00           H  
HETATM   54  H18 UNL     1       8.820  -1.573  -1.213  1.00  0.00           H  
HETATM   55  H19 UNL     1       7.190  -1.401  -0.329  1.00  0.00           H  
HETATM   56  H20 UNL     1       7.498  -1.755  -3.317  1.00  0.00           H  
HETATM   57  H21 UNL     1       7.001  -2.971  -2.120  1.00  0.00           H  
HETATM   58  H22 UNL     1       5.562  -0.324  -2.659  1.00  0.00           H  
HETATM   59  H23 UNL     1       5.152  -1.917  -3.289  1.00  0.00           H  
HETATM   60  H24 UNL     1       5.212  -1.062  -0.290  1.00  0.00           H  
HETATM   61  H25 UNL     1       4.840  -2.713  -0.889  1.00  0.00           H  
HETATM   62  H26 UNL     1       2.943  -1.777  -2.134  1.00  0.00           H  
HETATM   63  H27 UNL     1       2.794  -1.386  -0.390  1.00  0.00           H  
HETATM   64  H28 UNL     1       3.758   0.874  -0.772  1.00  0.00           H  
HETATM   65  H29 UNL     1       3.787   0.557  -2.602  1.00  0.00           H  
HETATM   66  H30 UNL     1       1.426   0.535  -0.816  1.00  0.00           H  
HETATM   67  H31 UNL     1       1.497   0.203  -2.631  1.00  0.00           H  
HETATM   68  H32 UNL     1       2.749   2.301  -2.960  1.00  0.00           H  
HETATM   69  H33 UNL     1       2.682   2.682  -1.244  1.00  0.00           H  
HETATM   70  H34 UNL     1       1.286   4.121  -2.614  1.00  0.00           H  
HETATM   71  H35 UNL     1       0.455   2.772  -3.362  1.00  0.00           H  
HETATM   72  H36 UNL     1      -0.958   4.021  -1.826  1.00  0.00           H  
HETATM   73  H37 UNL     1       0.195   3.923  -0.505  1.00  0.00           H  
HETATM   74  H38 UNL     1      -0.530   1.481  -0.164  1.00  0.00           H  
HETATM   75  H39 UNL     1      -1.848   2.631  -0.260  1.00  0.00           H  
HETATM   76  H40 UNL     1      -2.301   2.101  -2.616  1.00  0.00           H  
HETATM   77  H41 UNL     1      -0.853   1.088  -2.688  1.00  0.00           H  
HETATM   78  H42 UNL     1      -2.970  -0.154  -2.488  1.00  0.00           H  
HETATM   79  H43 UNL     1      -1.904  -0.548  -1.112  1.00  0.00           H  
HETATM   80  H44 UNL     1      -4.123  -0.246  -0.299  1.00  0.00           H  
HETATM   81  H45 UNL     1      -3.149   1.172   0.236  1.00  0.00           H  
HETATM   82  H46 UNL     1      -4.995   1.182  -2.234  1.00  0.00           H  
HETATM   83  H47 UNL     1      -3.979   2.562  -1.601  1.00  0.00           H  
HETATM   84  H48 UNL     1      -5.229   2.549   0.491  1.00  0.00           H  
HETATM   85  H49 UNL     1      -6.084   3.059  -0.990  1.00  0.00           H  
HETATM   86  H50 UNL     1      -7.601   1.854   0.375  1.00  0.00           H  
HETATM   87  H51 UNL     1      -7.372   0.946  -1.115  1.00  0.00           H  
HETATM   88  H52 UNL     1      -5.862   0.067   1.486  1.00  0.00           H  
HETATM   89  H53 UNL     1      -6.058  -0.772  -0.098  1.00  0.00           H  
HETATM   90  H54 UNL     1      -7.602  -1.450   1.772  1.00  0.00           H  
HETATM   91  H55 UNL     1      -8.341   0.191   1.606  1.00  0.00           H  
HETATM   92  H56 UNL     1      -7.898  -1.473  -0.955  1.00  0.00           H  
HETATM   93  H57 UNL     1      -8.892  -0.052  -0.689  1.00  0.00           H  
HETATM   94  H58 UNL     1      -9.472  -2.909   0.409  1.00  0.00           H  
HETATM   95  H59 UNL     1     -10.123  -2.175  -1.051  1.00  0.00           H  
HETATM   96  H60 UNL     1     -11.778  -2.120   0.635  1.00  0.00           H  
HETATM   97  H61 UNL     1     -11.335  -0.404   0.346  1.00  0.00           H  
HETATM   98  H62 UNL     1     -10.500  -2.179   2.743  1.00  0.00           H  
HETATM   99  H63 UNL     1     -10.009  -0.460   2.539  1.00  0.00           H  
HETATM  100  H64 UNL     1     -12.852  -1.543   2.736  1.00  0.00           H  
HETATM  101  H65 UNL     1     -12.357   0.163   2.386  1.00  0.00           H  
HETATM  102  H66 UNL     1     -11.472  -1.586   4.736  1.00  0.00           H  
HETATM  103  H67 UNL     1     -12.818  -0.446   4.925  1.00  0.00           H  
HETATM  104  H68 UNL     1     -10.610   2.427   5.241  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   60   61
CONECT   13   14   62   63
CONECT   14   15   64   65
CONECT   15   16   66   67
CONECT   16   17   68   69
CONECT   17   18   70   71
CONECT   18   19   72   73
CONECT   19   20   74   75
CONECT   20   21   76   77
CONECT   21   22   78   79
CONECT   22   23   80   81
CONECT   23   24   82   83
CONECT   24   25   84   85
CONECT   25   26   86   87
CONECT   26   27   88   89
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33  100  101
CONECT   33   34  102  103
CONECT   34   35   35   36
CONECT   36  104
END

HMDB0258935
     RDKit          3D
Tetratriacontanoic acid
104103  0  0  0  0  0  0  0  0999 V2000
   12.0567   -2.4534    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8867   -2.1920    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4524   -1.7572    2.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1509   -0.4813    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7027   -0.0518    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4146    1.1782    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938    1.1243   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    0.2955   -1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155   -1.1632   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235   -1.8758   -2.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992   -1.4176   -2.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -1.6282   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -1.1610   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    0.2968   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    0.8099   -1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    2.2476   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    3.0859   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    3.3118   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    2.1572   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    1.4325   -2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    0.2621   -1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    0.6617   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522    1.6318   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6839    2.1037   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8033    1.2126   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864    0.0024    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8364   -0.6714    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5760   -1.0288   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7819   -1.8590    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9126   -1.3855    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7381   -1.2064    2.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0906   -0.7744    2.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8796   -0.6000    4.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8919    0.4167    4.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6714    0.1360    4.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2756    1.7105    5.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1740   -1.4770   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0027   -3.0172    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1626   -2.9534    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
C34:0	ChEBI
Geddic acid	ChEBI
Gheddic acid	ChEBI
Geddate	Generator
Gheddate	Generator
Tetratriacontanoate	Generator
Tetratriacontanoic acid	PhytoBank
n-Tetratriacontanoic acid	PhytoBank
FA(34:0)	PhytoBank

Chemical Formula

C₃₄H₆₈O₂

Average Molecular Weight

508.916

Monoisotopic Molecular Weight

508.52193143

IUPAC Name

tetratriacontanoic acid

Traditional Name

tetratriacontanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C34H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h2-33H2,1H3,(H,35,36)

InChI Key

UTGPYHWDXYRYGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

very long-chain fatty acid (CHEBI:76216 )
straight-chain saturated fatty acid (CHEBI:76216 )
Straight chain fatty acids (LMFA01010034 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	10.62	ALOGPS
logP	14.26	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	159.9 m³·mol⁻¹	ChemAxon
Polarizability	73.06 Å³	ChemAxon
Number of Rings	0	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]+	230.063	30932474
DeepCCS	[M-H]-	227.701	30932474
DeepCCS	[M-2H]-	260.716	30932474
DeepCCS	[M+Na]+	236.406	30932474
AllCCS	[M+H]+	252.9	32859911
AllCCS	[M+H-H2O]+	251.5	32859911
AllCCS	[M+NH4]+	254.1	32859911
AllCCS	[M+Na]+	254.5	32859911
AllCCS	[M-H]-	233.4	32859911
AllCCS	[M+Na-2H]-	237.0	32859911
AllCCS	[M+HCOO]-	241.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetratriacontanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	4893.6	Standard polar	33892256
Tetratriacontanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	3337.1	Standard non polar	33892256
Tetratriacontanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	3770.4	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 - Tetratriacontanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetratriacontanoic acid 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

C00053831

Chemspider ID

85266

KEGG Compound ID

Not Available

BioCyc ID

CPD-8461

BiGG ID

Not Available

Wikipedia Link

Geddic_acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

76216

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 ]

Showing metabocard for Tetratriacontanoic acid (HMDB0258935)

MOL for HMDB0258935 (Tetratriacontanoic acid)

3D MOL for HMDB0258935 (Tetratriacontanoic acid)

3D SDF for HMDB0258935 (Tetratriacontanoic acid)

3D-SDF for HMDB0258935 (Tetratriacontanoic acid)

PDB for HMDB0258935 (Tetratriacontanoic acid)

3D PDB for HMDB0258935 (Tetratriacontanoic acid)

SMILES for HMDB0258935 (Tetratriacontanoic acid)

INCHI for HMDB0258935 (Tetratriacontanoic acid)

Structure for HMDB0258935 (Tetratriacontanoic acid)

3D Structure for HMDB0258935 (Tetratriacontanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra