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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:18 UTC

Update Date

2022-03-07 02:52:55 UTC

HMDB ID

HMDB0031319

Secondary Accession Numbers

HMDB31319

Metabolite Identification

Common Name

2,3,7,11,15-Pentamethylhexadecanoic acid

Description

2,3,7,11,15-Pentamethylhexadecanoic acid belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review a small amount of articles have been published on 2,3,7,11,15-Pentamethylhexadecanoic acid.

Structure

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

HMDB0031319
     RDKit          3D
2,3,7,11,15-Pentamethylhexadecanoic acid
 65 64  0  0  0  0  0  0  0  0999 V2000
    7.1174    0.7402    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   -0.7709   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525   -1.1067   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364   -1.1314   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.7080    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.0665   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664   -0.6045    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    0.8816    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -1.0735    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   -0.7293   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.6636   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    1.4180   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658    2.8240   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    0.8410   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    1.6294    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7089    1.3946    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564    0.0401    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041    0.2149    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890   -0.9533   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051   -2.3028    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961   -0.5281   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408   -0.2466   -2.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1669   -0.4026   -1.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435    1.1450   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795    0.9450    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    1.2315   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484   -1.2752    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948   -0.2247   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8522   -1.9813   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -1.4436   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630   -2.2431   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082   -0.7264   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    0.3708    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670   -1.2273    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -0.5166   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -2.1551   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -1.0355    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.4040    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    1.1388    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    1.3210    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321   -2.2084    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -0.8410    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -1.3048   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807   -1.1698   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    1.2682   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958    0.6090   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    1.3741    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    2.8869   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    3.5715    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    3.0817   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -0.1688    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623    0.7563   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    1.4523    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    2.7388    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1199    1.7732   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693    2.1498    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316   -0.3457    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0516    0.9908    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0750    0.5080    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2466   -0.7498    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -1.0932   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891   -3.1070    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166   -2.2989    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703   -2.4136   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8010   -1.2100   -1.3558 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
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 13 50  1  0
 14 51  1  0
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 15 53  1  0
 15 54  1  0
 16 55  1  0
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 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
M  END


  Mrv0541 05061305522D          

 23 22  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 10  1  0  0  0  0
 17  3  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  4  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  5  1  0  0  0  0
 19 15  1  0  0  0  0
 20  6  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031319

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)C(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H42O2/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-19(5)20(6)21(22)23/h16-20H,7-15H2,1-6H3,(H,22,23)

> <INCHI_KEY>
JQTZSEREVATIFK-UHFFFAOYSA-N

> <FORMULA>
C21H42O2

> <MOLECULAR_WEIGHT>
326.557

> <EXACT_MASS>
326.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.026578756487915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,7,11,15-pentamethylhexadecanoic acid

> <ALOGPS_LOGP>
7.49

> <JCHEM_LOGP>
7.947645441333333

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.03253460532913

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
99.85249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,7,11,15-pentamethylhexadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031319
     RDKit          3D
2,3,7,11,15-Pentamethylhexadecanoic acid
 65 64  0  0  0  0  0  0  0  0999 V2000
    7.1174    0.7402    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   -0.7709   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525   -1.1067   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364   -1.1314   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.7080    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.0665   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664   -0.6045    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    0.8816    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -1.0735    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   -0.7293   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.6636   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    1.4180   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658    2.8240   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    0.8410   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    1.6294    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7089    1.3946    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564    0.0401    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041    0.2149    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890   -0.9533   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051   -2.3028    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961   -0.5281   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408   -0.2466   -2.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1669   -0.4026   -1.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435    1.1450   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795    0.9450    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    1.2315   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484   -1.2752    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948   -0.2247   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8522   -1.9813   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -1.4436   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630   -2.2431   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082   -0.7264   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    0.3708    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670   -1.2273    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -0.5166   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -2.1551   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -1.0355    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.4040    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    1.1388    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    1.3210    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321   -2.2084    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -0.8410    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -1.3048   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807   -1.1698   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    1.2682   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958    0.6090   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    1.3741    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    2.8869   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    3.5715    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    3.0817   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -0.1688    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623    0.7563   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    1.4523    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    2.7388    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1199    1.7732   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693    2.1498    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316   -0.3457    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0516    0.9908    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0750    0.5080    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2466   -0.7498    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -1.0932   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891   -3.1070    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166   -2.2989    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703   -2.4136   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8010   -1.2100   -1.3558 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170   7.796   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.505   7.796   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.839   7.796   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.174   7.796   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.508  11.646   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      34.842   7.796   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7   10   11                                                       
CONECT    8   12   13                                                       
CONECT    9   14   15                                                       
CONECT   10    7   16                                                       
CONECT   11    7   17                                                       
CONECT   12    8   17                                                       
CONECT   13    8   18                                                       
CONECT   14    9   18                                                       
CONECT   15    9   19                                                       
CONECT   16    1    2   10                                                  
CONECT   17    3   11   12                                                  
CONECT   18    4   13   14                                                  
CONECT   19    5   15   20                                                  
CONECT   20    6   19   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0031319
HETATM    1  C1  UNL     1       7.117   0.740   0.116  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.093  -0.771  -0.063  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.152  -1.107  -1.081  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.736  -1.131  -0.596  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.646  -0.708   0.368  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.274  -1.066  -0.158  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.266  -0.604   0.871  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.420   0.882   1.031  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.890  -1.074   0.634  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.196  -0.729  -0.599  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.102   0.664  -0.954  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.993   1.418  -0.024  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.166   2.824  -0.562  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.455   0.841  -0.128  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.275   1.629   0.815  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.709   1.395   0.848  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.256   0.040   1.134  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.804   0.215   1.197  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.089  -0.953  -0.011  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.705  -2.303   0.413  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.796  -0.528  -1.242  1.00  0.00           C  
HETATM   22  O1  UNL     1      -5.141  -0.247  -2.299  1.00  0.00           O  
HETATM   23  O2  UNL     1      -7.167  -0.403  -1.354  1.00  0.00           O  
HETATM   24  H1  UNL     1       8.143   1.145  -0.049  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.880   0.945   1.188  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.353   1.231  -0.512  1.00  0.00           H  
HETATM   27  H4  UNL     1       7.348  -1.275   0.872  1.00  0.00           H  
HETATM   28  H5  UNL     1       8.395  -0.225  -1.726  1.00  0.00           H  
HETATM   29  H6  UNL     1       7.852  -1.981  -1.715  1.00  0.00           H  
HETATM   30  H7  UNL     1       9.086  -1.444  -0.558  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.663  -2.243  -0.683  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.608  -0.726  -1.605  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.765   0.371   0.563  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.867  -1.227   1.331  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.157  -0.517  -1.122  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.257  -2.155  -0.325  1.00  0.00           H  
HETATM   37  H14 UNL     1       2.675  -1.036   1.846  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.708   1.404   0.095  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.238   1.139   1.755  1.00  0.00           H  
HETATM   40  H17 UNL     1       1.510   1.321   1.467  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.932  -2.208   0.676  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.311  -0.841   1.579  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.781  -1.305  -0.666  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.781  -1.170  -1.461  1.00  0.00           H  
HETATM   45  H22 UNL     1       0.778   1.268  -1.257  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.696   0.609  -1.929  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.785   1.374   1.032  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.955   2.887  -1.321  1.00  0.00           H  
HETATM   49  H26 UNL     1      -1.265   3.572   0.249  1.00  0.00           H  
HETATM   50  H27 UNL     1      -0.207   3.082  -1.090  1.00  0.00           H  
HETATM   51  H28 UNL     1      -2.270  -0.169   0.381  1.00  0.00           H  
HETATM   52  H29 UNL     1      -2.762   0.756  -1.151  1.00  0.00           H  
HETATM   53  H30 UNL     1      -2.787   1.452   1.847  1.00  0.00           H  
HETATM   54  H31 UNL     1      -3.117   2.739   0.631  1.00  0.00           H  
HETATM   55  H32 UNL     1      -5.120   1.773  -0.164  1.00  0.00           H  
HETATM   56  H33 UNL     1      -5.169   2.150   1.580  1.00  0.00           H  
HETATM   57  H34 UNL     1      -4.932  -0.346   2.100  1.00  0.00           H  
HETATM   58  H35 UNL     1      -7.052   0.991   0.465  1.00  0.00           H  
HETATM   59  H36 UNL     1      -7.075   0.508   2.241  1.00  0.00           H  
HETATM   60  H37 UNL     1      -7.247  -0.750   0.938  1.00  0.00           H  
HETATM   61  H38 UNL     1      -4.044  -1.093  -0.244  1.00  0.00           H  
HETATM   62  H39 UNL     1      -4.989  -3.107   0.094  1.00  0.00           H  
HETATM   63  H40 UNL     1      -5.717  -2.299   1.509  1.00  0.00           H  
HETATM   64  H41 UNL     1      -6.670  -2.414  -0.077  1.00  0.00           H  
HETATM   65  H42 UNL     1      -7.801  -1.210  -1.356  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   27
CONECT    3   28   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    9   37
CONECT    8   38   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   14   47
CONECT   13   48   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18   19   57
CONECT   18   58   59   60
CONECT   19   20   21   61
CONECT   20   62   63   64
CONECT   21   22   22   23
CONECT   23   65
END

HMDB0031319
     RDKit          3D
2,3,7,11,15-Pentamethylhexadecanoic acid
 65 64  0  0  0  0  0  0  0  0999 V2000
    7.1174    0.7402    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   -0.7709   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525   -1.1067   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364   -1.1314   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.7080    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.0665   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664   -0.6045    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    0.8816    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -1.0735    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   -0.7293   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.6636   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    1.4180   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658    2.8240   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    0.8410   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    1.6294    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7089    1.3946    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564    0.0401    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041    0.2149    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890   -0.9533   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051   -2.3028    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961   -0.5281   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408   -0.2466   -2.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1669   -0.4026   -1.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435    1.1450   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795    0.9450    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    1.2315   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484   -1.2752    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948   -0.2247   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8522   -1.9813   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -1.4436   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630   -2.2431   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082   -0.7264   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    0.3708    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670   -1.2273    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -0.5166   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -2.1551   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -1.0355    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.4040    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    1.1388    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    1.3210    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321   -2.2084    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -0.8410    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -1.3048   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807   -1.1698   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    1.2682   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958    0.6090   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    1.3741    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    2.8869   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    3.5715    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    3.0817   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -0.1688    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623    0.7563   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    1.4523    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    2.7388    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1199    1.7732   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693    2.1498    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316   -0.3457    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0516    0.9908    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0750    0.5080    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2466   -0.7498    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -1.0932   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891   -3.1070    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166   -2.2989    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703   -2.4136   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8010   -1.2100   -1.3558 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3,7,11,15-Pentamethylhexadecanoate	Generator

Chemical Formula

C₂₁H₄₂O₂

Average Molecular Weight

326.557

Monoisotopic Molecular Weight

326.318480588

IUPAC Name

2,3,7,11,15-pentamethylhexadecanoic acid

Traditional Name

2,3,7,11,15-pentamethylhexadecanoic acid

CAS Registry Number

122706-68-7

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)C(C)C(O)=O

InChI Identifier

InChI=1S/C21H42O2/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-19(5)20(6)21(22)23/h16-20H,7-15H2,1-6H3,(H,22,23)

InChI Key

JQTZSEREVATIFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Long-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Fatty acyl
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031319)

Source

Endogenous

Endogenous (HMDB: HMDB0031319)

Animal

Animal (HMDB: HMDB0031319)

Exogenous

Food

Food (HMDB: HMDB0031319)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Exogenous (HMDB: HMDB0031319)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031319)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031319)

Lipid metabolism pathway (HMDB: HMDB0031319)

Cellular process

Cell signaling (HMDB: HMDB0031319)

Biochemical process

Lipid transport (HMDB: HMDB0031319)

Role

Biological role

Energy source (HMDB: HMDB0031319)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031319)

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	0.0004 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.8e-05 g/L	ALOGPS
logP	7.49	ALOGPS
logP	7.95	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	5.03	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	14	ChemAxon
Refractivity	99.85 m³·mol⁻¹	ChemAxon
Polarizability	43.03 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
DarkChem	[M+H]+	181.826	31661259
DarkChem	[M-H]-	176.786	31661259
DeepCCS	[M+H]+	191.26	30932474
DeepCCS	[M-H]-	188.902	30932474
DeepCCS	[M-2H]-	221.797	30932474
DeepCCS	[M+Na]+	197.487	30932474
AllCCS	[M+H]+	194.0	32859911
AllCCS	[M+H-H2O]+	191.4	32859911
AllCCS	[M+NH4]+	196.3	32859911
AllCCS	[M+Na]+	197.0	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	191.8	32859911
AllCCS	[M+HCOO]-	194.3	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.	10.35 minutes	32390414
Predicted by Siyang on May 30, 2022	28.1539 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.07 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	41.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3487.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	901.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	329.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	472.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	677.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1407.2 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	1240.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	147.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2362.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	881.8 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	2391.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	843.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	623.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	879.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	730.4 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	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3,7,11,15-Pentamethylhexadecanoic acid	CC(C)CCCC(C)CCCC(C)CCCC(C)C(C)C(O)=O	3151.1	Standard polar	33892256
2,3,7,11,15-Pentamethylhexadecanoic acid	CC(C)CCCC(C)CCCC(C)CCCC(C)C(C)C(O)=O	2114.0	Standard non polar	33892256
2,3,7,11,15-Pentamethylhexadecanoic acid	CC(C)CCCC(C)CCCC(C)CCCC(C)C(C)C(O)=O	2188.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3,7,11,15-Pentamethylhexadecanoic acid,1TMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)C(C)C(=O)O[Si](C)(C)C	2206.1	Semi standard non polar	33892256
2,3,7,11,15-Pentamethylhexadecanoic acid,1TBDMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)C(C)C(=O)O[Si](C)(C)C(C)(C)C	2437.6	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 - 2,3,7,11,15-Pentamethylhexadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9862000000-ccffa5dc37a4b5b3c990	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,7,11,15-Pentamethylhexadecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-001i-9544000000-55691eae98a7b989dc21	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,7,11,15-Pentamethylhexadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 2,3,7,11,15-Pentamethylhexadecanoic acid 10V, Positive-QTOF	splash10-004i-0269000000-2180d0b7f108094a6fb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,7,11,15-Pentamethylhexadecanoic acid 20V, Positive-QTOF	splash10-0ke9-5981000000-c8887f8facf98034010d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,7,11,15-Pentamethylhexadecanoic acid 40V, Positive-QTOF	splash10-0a4i-9720000000-618c1d283b864f98fbbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,7,11,15-Pentamethylhexadecanoic acid 10V, Negative-QTOF	splash10-004i-0039000000-5d1e5f5ccb98c5787570	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,7,11,15-Pentamethylhexadecanoic acid 20V, Negative-QTOF	splash10-003r-0095000000-26646d49405780c8006b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,7,11,15-Pentamethylhexadecanoic acid 40V, Negative-QTOF	splash10-0avi-6390000000-e9bd84de96a7d948462f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,7,11,15-Pentamethylhexadecanoic acid 10V, Negative-QTOF	splash10-0059-0089000000-ef3b9fa55d8a23834de7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,7,11,15-Pentamethylhexadecanoic acid 20V, Negative-QTOF	splash10-0059-1089000000-ae1895e355d28164497b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,7,11,15-Pentamethylhexadecanoic acid 40V, Negative-QTOF	splash10-0ab9-9132000000-c177b18ee2d0cc25f2f3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,7,11,15-Pentamethylhexadecanoic acid 10V, Positive-QTOF	splash10-004i-4249000000-d5d9795b47310ba78838	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,7,11,15-Pentamethylhexadecanoic acid 20V, Positive-QTOF	splash10-0c10-9510000000-ee5f22ca0c942763e40c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,7,11,15-Pentamethylhexadecanoic acid 40V, Positive-QTOF	splash10-0a4i-9100000000-5c99df044efd7d0d1d6c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB003377

KNApSAcK ID

C00056959

Chemspider ID

35013345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85599125

PDB ID

Not Available

ChEBI ID

174385

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1825741

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2,3,7,11,15-Pentamethylhexadecanoic acid (HMDB0031319)

MOL for HMDB0031319 (2,3,7,11,15-Pentamethylhexadecanoic acid)

3D MOL for HMDB0031319 (2,3,7,11,15-Pentamethylhexadecanoic acid)

3D SDF for HMDB0031319 (2,3,7,11,15-Pentamethylhexadecanoic acid)

3D-SDF for HMDB0031319 (2,3,7,11,15-Pentamethylhexadecanoic acid)

PDB for HMDB0031319 (2,3,7,11,15-Pentamethylhexadecanoic acid)

3D PDB for HMDB0031319 (2,3,7,11,15-Pentamethylhexadecanoic acid)

SMILES for HMDB0031319 (2,3,7,11,15-Pentamethylhexadecanoic acid)

INCHI for HMDB0031319 (2,3,7,11,15-Pentamethylhexadecanoic acid)

Structure for HMDB0031319 (2,3,7,11,15-Pentamethylhexadecanoic acid)

3D Structure for HMDB0031319 (2,3,7,11,15-Pentamethylhexadecanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra