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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:17 UTC

Update Date

2022-03-07 02:52:55 UTC

HMDB ID

HMDB0031318

Secondary Accession Numbers

HMDB31318

Metabolite Identification

Common Name

2,2,6,10,14-Pentamethylpentadecanoic acid

Description

2,2,6,10,14-Pentamethylpentadecanoic 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 2,2,6,10,14-Pentamethylpentadecanoic acid.

Structure

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

HMDB0031318
     RDKit          3D
2,2,6,10,14-Pentamethylpentadecanoic acid
 62 61  0  0  0  0  0  0  0  0999 V2000
    7.6856   -0.8077    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5440    0.3495    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864    1.6811    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114    0.1917   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.1155    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -0.0393   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -0.1297   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    1.0699    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028   -0.3674   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.4674   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -0.7028   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -0.8008   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -1.9280    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    0.5216   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    0.4869    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036    0.0907   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281    0.0457    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575   -0.3838   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627   -0.9963    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8297    1.3343    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8548    1.9399    0.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614    1.8761    1.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548   -1.7221    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0153   -0.6627    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418   -0.9000    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4128    0.3708   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    2.3982   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583    1.5992    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235    2.0051    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    1.0751   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315   -0.7106   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    1.0141    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -0.7654    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -0.9863   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    0.7756   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -1.0204    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    1.2558    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    1.9575    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.8084    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    0.4711   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -1.3136   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    0.5335   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -1.2716    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    0.1876   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -1.5824   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -1.0512   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -1.5204    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204   -2.5885    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -2.5716   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    1.2257   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    0.9319    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -0.1190    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963    1.5540    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -0.8609   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136    0.8717   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4647   -0.1034   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3547   -1.4811   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1636    0.1015   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -1.8731    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1536   -0.5075    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5155   -1.3559    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3005    2.7509    2.3775 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
 17 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 22 62  1  0
M  END


  Mrv0541 05061305522D          

 22 21  0  0  0  0            999 V2000
   -5.5539    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.2079    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
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031318

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O2/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-20(5,6)19(21)22/h16-18H,7-15H2,1-6H3,(H,21,22)

> <INCHI_KEY>
FDHVMORBQIKTOA-UHFFFAOYSA-N

> <FORMULA>
C20H40O2

> <MOLECULAR_WEIGHT>
312.5304

> <EXACT_MASS>
312.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.64307850006156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,6,10,14-pentamethylpentadecanoic acid

> <ALOGPS_LOGP>
7.19

> <JCHEM_LOGP>
7.772071982

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.991554553661663

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
95.20389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,6,10,14-pentamethylpentadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031318
     RDKit          3D
2,2,6,10,14-Pentamethylpentadecanoic acid
 62 61  0  0  0  0  0  0  0  0999 V2000
    7.6856   -0.8077    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5440    0.3495    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864    1.6811    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114    0.1917   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.1155    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -0.0393   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -0.1297   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    1.0699    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028   -0.3674   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.4674   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -0.7028   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -0.8008   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -1.9280    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    0.5216   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    0.4869    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036    0.0907   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281    0.0457    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575   -0.3838   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627   -0.9963    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8297    1.3343    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8548    1.9399    0.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614    1.8761    1.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548   -1.7221    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0153   -0.6627    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418   -0.9000    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4128    0.3708   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    2.3982   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583    1.5992    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235    2.0051    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    1.0751   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315   -0.7106   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    1.0141    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -0.7654    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -0.9863   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    0.7756   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -1.0204    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    1.2558    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    1.9575    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.8084    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    0.4711   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -1.3136   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    0.5335   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -1.2716    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    0.1876   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -1.5824   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -1.0512   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -1.5204    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204   -2.5885    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -2.5716   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    1.2257   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    0.9319    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -0.1190    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963    1.5540    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -0.8609   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136    0.8717   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4647   -0.1034   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3547   -1.4811   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1636    0.1015   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -1.8731    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1536   -0.5075    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5155   -1.3559    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3005    2.7509    2.3775 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
 17 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 22 62  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     -10.367   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.034   3.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.699   3.025   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.636   3.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.201   3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.741   5.898   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.366   4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.032   4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.303   4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.700   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.033   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.365   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.302   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.969   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.637   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.034   4.565   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.699   4.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.636   4.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.304   3.795   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.971   4.565   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.638   4.565   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.304   2.255   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   20                                                            
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   20                                                       
CONECT   16    1    2   10                                                  
CONECT   17    3   11   12                                                  
CONECT   18    4   13   14                                                  
CONECT   19   20   21   22                                                  
CONECT   20    5    6   15   19                                             
CONECT   21   19                                                            
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0031318
HETATM    1  C1  UNL     1       7.686  -0.808   0.948  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.544   0.350   0.015  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.486   1.681   0.700  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.311   0.192  -0.860  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.056   0.116   0.019  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.889  -0.039  -0.922  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.570  -0.130  -0.222  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.242   1.070   0.608  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.503  -0.367  -1.268  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.138  -0.467  -0.607  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.947  -0.703  -1.608  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.278  -0.801  -0.859  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.232  -1.928   0.119  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.644   0.522  -0.284  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.946   0.487   0.474  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.104   0.091  -0.362  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.428   0.046   0.354  1.00  0.00           C  
HETATM   18  C18 UNL     1      -7.458  -0.384  -0.695  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.463  -0.996   1.439  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.830   1.334   0.949  1.00  0.00           C  
HETATM   21  O1  UNL     1      -7.855   1.940   0.547  1.00  0.00           O  
HETATM   22  O2  UNL     1      -6.061   1.876   1.963  1.00  0.00           O  
HETATM   23  H1  UNL     1       7.355  -1.722   0.429  1.00  0.00           H  
HETATM   24  H2  UNL     1       7.015  -0.663   1.811  1.00  0.00           H  
HETATM   25  H3  UNL     1       8.742  -0.900   1.276  1.00  0.00           H  
HETATM   26  H4  UNL     1       8.413   0.371  -0.681  1.00  0.00           H  
HETATM   27  H5  UNL     1       7.018   2.398  -0.014  1.00  0.00           H  
HETATM   28  H6  UNL     1       6.858   1.599   1.609  1.00  0.00           H  
HETATM   29  H7  UNL     1       8.524   2.005   0.966  1.00  0.00           H  
HETATM   30  H8  UNL     1       6.177   1.075  -1.509  1.00  0.00           H  
HETATM   31  H9  UNL     1       6.331  -0.711  -1.469  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.028   1.014   0.630  1.00  0.00           H  
HETATM   33  H11 UNL     1       5.202  -0.765   0.665  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.044  -0.986  -1.479  1.00  0.00           H  
HETATM   35  H13 UNL     1       3.902   0.776  -1.667  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.569  -1.020   0.440  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.115   1.256   1.297  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.949   1.958   0.050  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.400   0.808   1.293  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.439   0.471  -1.997  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.707  -1.314  -1.800  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.024   0.533  -0.141  1.00  0.00           H  
HETATM   43  H21 UNL     1       0.191  -1.272   0.134  1.00  0.00           H  
HETATM   44  H22 UNL     1      -1.050   0.188  -2.272  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.783  -1.582  -2.243  1.00  0.00           H  
HETATM   46  H24 UNL     1      -3.084  -1.051  -1.612  1.00  0.00           H  
HETATM   47  H25 UNL     1      -2.194  -1.520   1.154  1.00  0.00           H  
HETATM   48  H26 UNL     1      -3.120  -2.588   0.083  1.00  0.00           H  
HETATM   49  H27 UNL     1      -1.360  -2.572  -0.119  1.00  0.00           H  
HETATM   50  H28 UNL     1      -2.789   1.226  -1.147  1.00  0.00           H  
HETATM   51  H29 UNL     1      -1.897   0.932   0.435  1.00  0.00           H  
HETATM   52  H30 UNL     1      -3.837  -0.119   1.403  1.00  0.00           H  
HETATM   53  H31 UNL     1      -4.096   1.554   0.822  1.00  0.00           H  
HETATM   54  H32 UNL     1      -4.908  -0.861  -0.906  1.00  0.00           H  
HETATM   55  H33 UNL     1      -5.214   0.872  -1.166  1.00  0.00           H  
HETATM   56  H34 UNL     1      -8.465  -0.103  -0.344  1.00  0.00           H  
HETATM   57  H35 UNL     1      -7.355  -1.481  -0.828  1.00  0.00           H  
HETATM   58  H36 UNL     1      -7.164   0.102  -1.634  1.00  0.00           H  
HETATM   59  H37 UNL     1      -5.850  -1.873   1.233  1.00  0.00           H  
HETATM   60  H38 UNL     1      -6.154  -0.508   2.386  1.00  0.00           H  
HETATM   61  H39 UNL     1      -7.515  -1.356   1.559  1.00  0.00           H  
HETATM   62  H40 UNL     1      -6.300   2.751   2.377  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   26
CONECT    3   27   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8    9   36
CONECT    8   37   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   14   46
CONECT   13   47   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   19   20
CONECT   18   56   57   58
CONECT   19   59   60   61
CONECT   20   21   21   22
CONECT   22   62
END

HMDB0031318
     RDKit          3D
2,2,6,10,14-Pentamethylpentadecanoic acid
 62 61  0  0  0  0  0  0  0  0999 V2000
    7.6856   -0.8077    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5440    0.3495    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864    1.6811    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114    0.1917   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.1155    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -0.0393   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -0.1297   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    1.0699    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028   -0.3674   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.4674   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -0.7028   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -0.8008   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -1.9280    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    0.5216   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    0.4869    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036    0.0907   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281    0.0457    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575   -0.3838   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627   -0.9963    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8297    1.3343    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8548    1.9399    0.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614    1.8761    1.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548   -1.7221    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0153   -0.6627    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418   -0.9000    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4128    0.3708   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    2.3982   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583    1.5992    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235    2.0051    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    1.0751   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315   -0.7106   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    1.0141    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -0.7654    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -0.9863   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    0.7756   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -1.0204    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    1.2558    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    1.9575    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.8084    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    0.4711   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -1.3136   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    0.5335   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -1.2716    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    0.1876   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -1.5824   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -1.0512   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -1.5204    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204   -2.5885    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -2.5716   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    1.2257   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    0.9319    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -0.1190    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963    1.5540    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -0.8609   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136    0.8717   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4647   -0.1034   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3547   -1.4811   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1636    0.1015   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -1.8731    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1536   -0.5075    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5155   -1.3559    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3005    2.7509    2.3775 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
 17 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 22 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2,6,10,14-Pentamethylpentadecanoate	Generator

Chemical Formula

C₂₀H₄₀O₂

Average Molecular Weight

312.5304

Monoisotopic Molecular Weight

312.302830524

IUPAC Name

2,2,6,10,14-pentamethylpentadecanoic acid

Traditional Name

2,2,6,10,14-pentamethylpentadecanoic acid

CAS Registry Number

122706-67-6

SMILES

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

InChI Identifier

InChI=1S/C20H40O2/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-20(5,6)19(21)22/h16-18H,7-15H2,1-6H3,(H,21,22)

InChI Key

FDHVMORBQIKTOA-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: HMDB0031318)

Source

Endogenous

Endogenous (HMDB: HMDB0031318)

Animal

Animal (HMDB: HMDB0031318)

Exogenous

Food

Food (HMDB: HMDB0031318)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Exogenous (HMDB: HMDB0031318)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031318)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031318)

Lipid metabolism pathway (HMDB: HMDB0031318)

Cellular process

Cell signaling (HMDB: HMDB0031318)

Biochemical process

Lipid transport (HMDB: HMDB0031318)

Role

Biological role

Energy source (HMDB: HMDB0031318)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031318)

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	0.0012 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	7.1e-05 g/L	ALOGPS
logP	7.19	ALOGPS
logP	7.77	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.99	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	13	ChemAxon
Refractivity	95.2 m³·mol⁻¹	ChemAxon
Polarizability	40.64 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]+	178.79	31661259
DarkChem	[M-H]-	174.92	31661259
DeepCCS	[M+H]+	187.343	30932474
DeepCCS	[M-H]-	184.867	30932474
DeepCCS	[M-2H]-	217.996	30932474
DeepCCS	[M+Na]+	194.078	30932474
AllCCS	[M+H]+	190.0	32859911
AllCCS	[M+H-H2O]+	187.4	32859911
AllCCS	[M+NH4]+	192.4	32859911
AllCCS	[M+Na]+	193.1	32859911
AllCCS	[M-H]-	186.6	32859911
AllCCS	[M+Na-2H]-	188.4	32859911
AllCCS	[M+HCOO]-	190.7	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.	10.34 minutes	32390414
Predicted by Siyang on May 30, 2022	28.437 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.04 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	40.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3483.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	933.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	342.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	514.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	679.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1371.4 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	1261.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	180.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2405.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	875.4 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	2381.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	902.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	648.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	881.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	757.8 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
2,2,6,10,14-Pentamethylpentadecanoic acid	CC(C)CCCC(C)CCCC(C)CCCC(C)(C)C(O)=O	2908.6	Standard polar	33892256
2,2,6,10,14-Pentamethylpentadecanoic acid	CC(C)CCCC(C)CCCC(C)CCCC(C)(C)C(O)=O	2007.2	Standard non polar	33892256
2,2,6,10,14-Pentamethylpentadecanoic acid	CC(C)CCCC(C)CCCC(C)CCCC(C)(C)C(O)=O	2056.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,2,6,10,14-Pentamethylpentadecanoic acid,1TMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)(C)C(=O)O[Si](C)(C)C	2088.8	Semi standard non polar	33892256
2,2,6,10,14-Pentamethylpentadecanoic acid,1TBDMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C	2344.1	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 - 2,2,6,10,14-Pentamethylpentadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-9860000000-12cb762428733309fd37	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2,6,10,14-Pentamethylpentadecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-01c9-9433000000-70c1f461fd2454479d6b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2,6,10,14-Pentamethylpentadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2,6,10,14-Pentamethylpentadecanoic 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 - 2,2,6,10,14-Pentamethylpentadecanoic acid 10V, Positive-QTOF	splash10-03di-1397000000-bd80a24d48aaa192780b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,6,10,14-Pentamethylpentadecanoic acid 20V, Positive-QTOF	splash10-084j-4971000000-8c81b1461871f2179d1e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,6,10,14-Pentamethylpentadecanoic acid 40V, Positive-QTOF	splash10-0a4i-8920000000-b5eff6422307a1737a37	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,6,10,14-Pentamethylpentadecanoic acid 10V, Negative-QTOF	splash10-03di-0019000000-7f009235fecd4d7d90bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,6,10,14-Pentamethylpentadecanoic acid 20V, Negative-QTOF	splash10-02t9-1096000000-ea9850ffc082cc1fa039	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,6,10,14-Pentamethylpentadecanoic acid 40V, Negative-QTOF	splash10-0frl-9580000000-14fa970e5cdb6563c1d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,6,10,14-Pentamethylpentadecanoic acid 10V, Negative-QTOF	splash10-03di-0009000000-849ba1e3311607445182	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,6,10,14-Pentamethylpentadecanoic acid 20V, Negative-QTOF	splash10-03di-0009000000-532b4a220f4fe61527ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,6,10,14-Pentamethylpentadecanoic acid 40V, Negative-QTOF	splash10-03di-4976000000-da23b5e8db90740d7c96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,6,10,14-Pentamethylpentadecanoic acid 10V, Positive-QTOF	splash10-03xr-7679000000-9f90fdc4ad69791a9a75	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,6,10,14-Pentamethylpentadecanoic acid 20V, Positive-QTOF	splash10-059i-9500000000-29ced756bd6968fc22b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,6,10,14-Pentamethylpentadecanoic acid 40V, Positive-QTOF	splash10-0ac3-9000000000-c2cfe00e4bba04b7d9a2	2021-09-22	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

FDB003376

KNApSAcK ID

C00056958

Chemspider ID

35013344

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85599123

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1825731

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 2,2,6,10,14-Pentamethylpentadecanoic acid (HMDB0031318)

MOL for HMDB0031318 (2,2,6,10,14-Pentamethylpentadecanoic acid)

3D MOL for HMDB0031318 (2,2,6,10,14-Pentamethylpentadecanoic acid)

3D SDF for HMDB0031318 (2,2,6,10,14-Pentamethylpentadecanoic acid)

3D-SDF for HMDB0031318 (2,2,6,10,14-Pentamethylpentadecanoic acid)

PDB for HMDB0031318 (2,2,6,10,14-Pentamethylpentadecanoic acid)

3D PDB for HMDB0031318 (2,2,6,10,14-Pentamethylpentadecanoic acid)

SMILES for HMDB0031318 (2,2,6,10,14-Pentamethylpentadecanoic acid)

INCHI for HMDB0031318 (2,2,6,10,14-Pentamethylpentadecanoic acid)

Structure for HMDB0031318 (2,2,6,10,14-Pentamethylpentadecanoic acid)

3D Structure for HMDB0031318 (2,2,6,10,14-Pentamethylpentadecanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra