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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:28:39 UTC

Update Date

2021-09-26 22:51:58 UTC

HMDB ID

HMDB0244311

Secondary Accession Numbers

None

Metabolite Identification

Common Name

15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid

Description

15-(4-Iodophenyl)-3,3-dimethylpentadecanoic 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 a significant number of articles have been published on 15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 15-(4-iodophenyl)-3,3-dimethylpentadecanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 15-(4-Iodophenyl)-3,3-dimethylpentadecanoic 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


  Mrv1652309102123282D          

 26 26  0  0  0  0            999 V2000
   -5.4138   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    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
  2  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0244311
     RDKit          3D
15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid
 63 63  0  0  0  0  0  0  0  0999 V2000
   -6.9656   -0.2049   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611    0.2141    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -0.7543    1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905    0.2290   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    0.5918   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669   -0.2768    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -1.6673   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -1.6290   -1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -0.9624   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -1.6228   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -0.8967   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    0.5189   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    1.1762   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041    0.4593    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147    1.2344   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238    0.6600    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488    1.1017    1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    0.5898    2.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9179   -0.3782    2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4942   -1.1652    3.3436 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.7087   -0.8318    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723   -0.3119    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8007    1.6129    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8120    1.4910    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6918    0.7506    2.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0028    2.2489    1.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3718    0.6171   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588   -1.0904   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6234   -0.4615    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508   -0.3122    2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606   -1.2157    1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532   -1.6129    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509   -0.7472   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297    0.9775   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    1.6215   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    0.7831   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -0.3978    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516    0.1875    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -2.2730   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -2.1971    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -1.1370   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -2.6811   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.1100   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -1.0131   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -2.6510   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -1.5977   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -1.4353   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -0.9965   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    0.5576    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    1.1358   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    2.2579   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    1.1861   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.4711    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757   -0.5886   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.2810    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9085    1.1509   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    1.8753    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494    0.9402    3.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3623   -1.5912    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998   -0.6626   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402    1.9311    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672    2.3018    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5108    2.0988    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 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
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 26 63  1  0
M  END


  Mrv1652309102123282D          

 26 26  0  0  0  0            999 V2000
   -5.4138   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    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
  2  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244311

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(CCCCCCCCCCCCC1=CC=C(I)C=C1)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H37IO2/c1-23(2,19-22(25)26)18-12-10-8-6-4-3-5-7-9-11-13-20-14-16-21(24)17-15-20/h14-17H,3-13,18-19H2,1-2H3,(H,25,26)

> <INCHI_KEY>
COJKCRQZSGYQAF-UHFFFAOYSA-N

> <FORMULA>
C23H37IO2

> <MOLECULAR_WEIGHT>
472.451

> <EXACT_MASS>
472.18383

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.55704940869629

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(4-iodophenyl)-3,3-dimethylpentadecanoic acid

> <ALOGPS_LOGP>
7.51

> <JCHEM_LOGP>
8.906397445

> <ALOGPS_LOGS>
-7.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.037107189486705

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
119.56479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(4-iodophenyl)-3,3-dimethylpentadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244311
     RDKit          3D
15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid
 63 63  0  0  0  0  0  0  0  0999 V2000
   -6.9656   -0.2049   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611    0.2141    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -0.7543    1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905    0.2290   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    0.5918   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669   -0.2768    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -1.6673   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -1.6290   -1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -0.9624   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -1.6228   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -0.8967   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    0.5189   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    1.1762   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041    0.4593    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147    1.2344   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238    0.6600    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488    1.1017    1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    0.5898    2.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9179   -0.3782    2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4942   -1.1652    3.3436 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.7087   -0.8318    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723   -0.3119    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8007    1.6129    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8120    1.4910    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6918    0.7506    2.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0028    2.2489    1.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3718    0.6171   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588   -1.0904   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6234   -0.4615    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508   -0.3122    2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606   -1.2157    1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532   -1.6129    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509   -0.7472   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297    0.9775   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    1.6215   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    0.7831   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -0.3978    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516    0.1875    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -2.2730   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -2.1971    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -1.1370   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -2.6811   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.1100   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -1.0131   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -2.6510   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -1.5977   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -1.4353   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -0.9965   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    0.5576    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    1.1358   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    2.2579   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    1.1861   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.4711    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757   -0.5886   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.2810    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9085    1.1509   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    1.8753    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494    0.9402    3.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3623   -1.5912    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998   -0.6626   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402    1.9311    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672    2.3018    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5108    2.0988    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 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
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 26 63  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.106 -10.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.566 -12.884   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   22  I   UNK     0      12.003  -8.470   0.000  0.00  0.00           I+0
HETATM   23  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   23                                             
CONECT    3    2                                                            
CONECT    4    2    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   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23    2   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0244311
HETATM    1  C1  UNL     1      -6.966  -0.205  -0.190  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.561   0.214   0.327  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.204  -0.754   1.376  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.690   0.229  -0.864  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.270   0.592  -0.720  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.367  -0.277   0.056  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.178  -1.667  -0.505  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.584  -1.629  -1.899  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.247  -0.962  -1.942  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.784  -1.623  -1.091  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.124  -0.897  -1.176  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.038   0.519  -0.726  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.387   1.176  -0.845  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.404   0.459   0.011  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.715   1.234  -0.184  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.824   0.660   0.601  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.049   1.102   1.894  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.076   0.590   2.660  1.00  0.00           C  
HETATM   19  C19 UNL     1       8.918  -0.378   2.173  1.00  0.00           C  
HETATM   20  I1  UNL     1      10.494  -1.165   3.344  1.00  0.00           I  
HETATM   21  C20 UNL     1       8.709  -0.832   0.883  1.00  0.00           C  
HETATM   22  C21 UNL     1       7.672  -0.312   0.119  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.801   1.613   0.893  1.00  0.00           C  
HETATM   24  C23 UNL     1      -6.812   1.491   1.971  1.00  0.00           C  
HETATM   25  O1  UNL     1      -6.692   0.751   2.976  1.00  0.00           O  
HETATM   26  O2  UNL     1      -8.003   2.249   1.884  1.00  0.00           O  
HETATM   27  H1  UNL     1      -7.372   0.617  -0.821  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.859  -1.090  -0.844  1.00  0.00           H  
HETATM   29  H3  UNL     1      -7.623  -0.462   0.656  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.651  -0.312   2.242  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.161  -1.216   1.803  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.653  -1.613   0.972  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.851  -0.747  -1.393  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.130   0.978  -1.605  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.204   1.621  -0.237  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.769   0.783  -1.717  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.599  -0.398   1.132  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.352   0.188   0.042  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.083  -2.273  -0.580  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.489  -2.197   0.185  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.252  -1.137  -2.605  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.453  -2.681  -2.221  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.380   0.110  -1.730  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.115  -1.013  -3.001  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.972  -2.651  -1.451  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.459  -1.598  -0.028  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.767  -1.435  -0.421  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.590  -0.997  -2.152  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.768   0.558   0.372  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.297   1.136  -1.278  1.00  0.00           H  
HETATM   51  H25 UNL     1       3.345   2.258  -0.542  1.00  0.00           H  
HETATM   52  H26 UNL     1       3.727   1.186  -1.914  1.00  0.00           H  
HETATM   53  H27 UNL     1       4.072   0.471   1.060  1.00  0.00           H  
HETATM   54  H28 UNL     1       4.576  -0.589  -0.378  1.00  0.00           H  
HETATM   55  H29 UNL     1       5.501   2.281   0.050  1.00  0.00           H  
HETATM   56  H30 UNL     1       5.909   1.151  -1.289  1.00  0.00           H  
HETATM   57  H31 UNL     1       6.369   1.875   2.267  1.00  0.00           H  
HETATM   58  H32 UNL     1       8.249   0.940   3.666  1.00  0.00           H  
HETATM   59  H33 UNL     1       9.362  -1.591   0.493  1.00  0.00           H  
HETATM   60  H34 UNL     1       7.500  -0.663  -0.893  1.00  0.00           H  
HETATM   61  H35 UNL     1      -4.840   1.931   1.326  1.00  0.00           H  
HETATM   62  H36 UNL     1      -6.167   2.302   0.134  1.00  0.00           H  
HETATM   63  H37 UNL     1      -8.511   2.099   0.999  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   23
CONECT    3   30   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   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   17   22
CONECT   17   18   57
CONECT   18   19   19   58
CONECT   19   20   21
CONECT   21   22   22   59
CONECT   22   60
CONECT   23   24   61   62
CONECT   24   25   25   26
CONECT   26   63
END

HMDB0244311
     RDKit          3D
15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid
 63 63  0  0  0  0  0  0  0  0999 V2000
   -6.9656   -0.2049   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611    0.2141    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -0.7543    1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905    0.2290   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    0.5918   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669   -0.2768    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -1.6673   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -1.6290   -1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -0.9624   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -1.6228   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -0.8967   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    0.5189   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    1.1762   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041    0.4593    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147    1.2344   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238    0.6600    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488    1.1017    1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    0.5898    2.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9179   -0.3782    2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4942   -1.1652    3.3436 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.7087   -0.8318    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723   -0.3119    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8007    1.6129    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8120    1.4910    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6918    0.7506    2.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0028    2.2489    1.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3718    0.6171   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588   -1.0904   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6234   -0.4615    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508   -0.3122    2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606   -1.2157    1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532   -1.6129    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509   -0.7472   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297    0.9775   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    1.6215   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    0.7831   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -0.3978    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516    0.1875    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -2.2730   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -2.1971    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -1.1370   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -2.6811   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.1100   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -1.0131   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -2.6510   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -1.5977   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -1.4353   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -0.9965   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    0.5576    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    1.1358   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    2.2579   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    1.1861   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.4711    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757   -0.5886   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.2810    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9085    1.1509   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    1.8753    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494    0.9402    3.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3623   -1.5912    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998   -0.6626   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402    1.9311    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672    2.3018    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5108    2.0988    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 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
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 26 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
15-(4-Iodophenyl)-3,3-dimethylpentadecanoate	Generator

Chemical Formula

C₂₃H₃₇IO₂

Average Molecular Weight

472.451

Monoisotopic Molecular Weight

472.18383

IUPAC Name

15-(4-iodophenyl)-3,3-dimethylpentadecanoic acid

Traditional Name

15-(4-iodophenyl)-3,3-dimethylpentadecanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(CCCCCCCCCCCCC1=CC=C(I)C=C1)CC(O)=O

InChI Identifier

InChI=1S/C23H37IO2/c1-23(2,19-22(25)26)18-12-10-8-6-4-3-5-7-9-11-13-20-14-16-21(24)17-15-20/h14-17H,3-13,18-19H2,1-2H3,(H,25,26)

InChI Key

COJKCRQZSGYQAF-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
Methyl-branched fatty acid
Iodobenzene
Halogenated fatty acid
Halobenzene
Branched fatty acid
Benzenoid
Monocyclic benzene moiety
Aryl iodide
Aryl halide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organoiodide
Organohalogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	7.51	ALOGPS
logP	8.91	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Acidic)	5.04	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	15	ChemAxon
Refractivity	119.56 m³·mol⁻¹	ChemAxon
Polarizability	50.56 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]+	206.213	30932474
DeepCCS	[M-H]-	203.855	30932474
DeepCCS	[M-2H]-	236.741	30932474
DeepCCS	[M+Na]+	212.306	30932474
AllCCS	[M+H]+	211.1	32859911
AllCCS	[M+H-H2O]+	209.1	32859911
AllCCS	[M+NH4]+	212.9	32859911
AllCCS	[M+Na]+	213.4	32859911
AllCCS	[M-H]-	214.8	32859911
AllCCS	[M+Na-2H]-	217.8	32859911
AllCCS	[M+HCOO]-	221.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.32 minutes	32390414
Predicted by Siyang on May 30, 2022	28.101 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.05 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3480.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	839.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	315.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	436.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	685.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1289.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1189.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2506.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	804.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2376.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1006.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	606.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	731.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	638.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid	CC(C)(CCCCCCCCCCCCC1=CC=C(I)C=C1)CC(O)=O	3622.5	Standard polar	33892256
15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid	CC(C)(CCCCCCCCCCCCC1=CC=C(I)C=C1)CC(O)=O	2897.3	Standard non polar	33892256
15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid	CC(C)(CCCCCCCCCCCCC1=CC=C(I)C=C1)CC(O)=O	3064.1	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 - 15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-06di-2493100000-dd8a240f2dda9f7c1bd2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid 10V, Positive-QTOF	splash10-08mi-1201900000-e0b613fb98c122f9c523	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid 20V, Positive-QTOF	splash10-0570-4212900000-cfa01aef0a91d243e2aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid 40V, Positive-QTOF	splash10-014i-7890000000-97eace6e1cb9a2c6085a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid 10V, Negative-QTOF	splash10-00di-0000900000-74b6e7b328f8a32c5a49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid 20V, Negative-QTOF	splash10-00b9-3500900000-7dd696c8cc599c40421b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid 40V, Negative-QTOF	splash10-004i-4900100000-b173e832344cbc2c8c97	2021-10-12	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

14747224

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14256073

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 ]

Showing metabocard for 15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid (HMDB0244311)

MOL for HMDB0244311 (15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid)

3D MOL for HMDB0244311 (15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid)

3D SDF for HMDB0244311 (15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid)

3D-SDF for HMDB0244311 (15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid)

PDB for HMDB0244311 (15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid)

3D PDB for HMDB0244311 (15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid)

SMILES for HMDB0244311 (15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid)

INCHI for HMDB0244311 (15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid)

Structure for HMDB0244311 (15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid)

3D Structure for HMDB0244311 (15-(4-Iodophenyl)-3,3-dimethylpentadecanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra