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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 03:00:10 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062520

Secondary Accession Numbers

HMDB62520

Metabolite Identification

Common Name

3,7R,11R,15-tetramethyl-hexadecanoic acid

Description

3,7R,11R,15-tetramethyl-hexadecanoic acid is classified as a member of the Acyclic diterpenoids. Acyclic diterpenoids are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. 3,7R,11R,15-tetramethyl-hexadecanoic acid is considered to be practically insoluble (in water) and acidic. 3,7R,11R,15-tetramethyl-hexadecanoic acid is an isoprenoid lipid molecule

Structure

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

HMDB0062520
     RDKit          3D
3,7R,11R,15-tetramethyl-hexadecanoic acid
 62 61  0  0  0  0  0  0  0  0999 V2000
    6.7745   -0.1859   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360   -0.1847   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -0.0102   -2.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    0.9738   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029    0.9077    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308   -0.3481    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -0.4316    0.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4449   -1.7216    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.7160    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    0.6657   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    1.8223   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    1.7799    1.3655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1390    2.9930    1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    0.5020    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020    0.2927    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -0.9873    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319   -1.1907    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8298   -2.4896    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208   -1.1877   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499   -1.4009   -1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1754   -1.5579   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370   -1.4254   -3.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4902   -0.6114    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707   -0.8236   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100    0.8469   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799   -1.1311   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751    1.0801   -2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177   -0.5334   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312   -0.3820   -3.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695    1.8997   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167    1.0614   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    0.9785    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.8181    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -0.4027    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994   -1.2254    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -0.3660   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -1.5955    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -1.9689   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -2.5035    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    1.6949    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    0.6290    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -0.2728   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    0.8617   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    2.7509   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    1.8841   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    1.8932    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804    3.2064    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631    3.8710    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    2.9283    2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    0.4209    2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -0.3449    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434    1.1674    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    0.2993   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762   -1.0874    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -1.8498    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8211   -0.3532    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8602   -2.2984    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8995   -3.1380   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867   -2.9526    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240   -0.2062   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -1.9486   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5171   -0.8280   -3.8234 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
 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  6
  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  1
 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
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 22 62  1  0
M  END

Phytanic acid
  Mrv1572001071617242D          

 22 21  0  0  1  0            999 V2000
   11.9573   -6.7979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2491   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6723   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9573   -5.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5376   -6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873   -6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8192   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0954   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111   -6.7979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8103   -6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111   -5.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5185   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8103   -5.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2334   -6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9450   -7.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615   -6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615   -5.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2342   -5.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  1  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062520

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19?/m1/s1

> <INCHI_KEY>
RLCKHJSFHOZMDR-PWCSWUJKSA-N

> <FORMULA>
C20H40O2

> <MOLECULAR_WEIGHT>
312.538

> <EXACT_MASS>
312.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
40.72506891603784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,11R)-3,7,11,15-tetramethylhexadecanoic acid

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.404659163

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.040832283720321

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
95.27799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytanic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062520
     RDKit          3D
3,7R,11R,15-tetramethyl-hexadecanoic acid
 62 61  0  0  0  0  0  0  0  0999 V2000
    6.7745   -0.1859   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360   -0.1847   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -0.0102   -2.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    0.9738   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029    0.9077    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308   -0.3481    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -0.4316    0.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4449   -1.7216    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.7160    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    0.6657   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    1.8223   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    1.7799    1.3655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1390    2.9930    1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    0.5020    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020    0.2927    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -0.9873    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319   -1.1907    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8298   -2.4896    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208   -1.1877   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499   -1.4009   -1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1754   -1.5579   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370   -1.4254   -3.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4902   -0.6114    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707   -0.8236   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100    0.8469   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799   -1.1311   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751    1.0801   -2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177   -0.5334   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312   -0.3820   -3.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695    1.8997   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167    1.0614   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    0.9785    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.8181    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -0.4027    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994   -1.2254    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -0.3660   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -1.5955    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -1.9689   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -2.5035    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    1.6949    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    0.6290    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -0.2728   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    0.8617   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    2.7509   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    1.8841   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    1.8932    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804    3.2064    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631    3.8710    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    2.9283    2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    0.4209    2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -0.3449    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434    1.1674    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    0.2993   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762   -1.0874    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -1.8498    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8211   -0.3532    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8602   -2.2984    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8995   -3.1380   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867   -2.9526    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240   -0.2062   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -1.9486   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5171   -0.8280   -3.8234 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
 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  6
  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  1
 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
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 22 62  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Phytanic acid                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      22.320 -12.689   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.998 -13.466   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.655 -13.466   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.320 -11.149   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.670 -12.689   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.990 -12.689   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.329 -13.466   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.311 -13.466   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.007 -12.689   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.646 -12.689   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.673 -13.466   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.007 -11.149   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.968 -13.466   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.646 -11.149   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.351 -12.689   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.302 -12.689   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.016 -13.466   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      31.631 -13.466   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.688 -12.689   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.360 -13.466   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.688 -11.149   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      30.304 -11.149   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1                                                            
CONECT    5    2    7                                                       
CONECT    6    3    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11   12                                                  
CONECT   10    8   13   14                                                  
CONECT   11    9   15                                                       
CONECT   12    9                                                            
CONECT   13   10   16                                                       
CONECT   14   10                                                            
CONECT   15   11   17                                                       
CONECT   16   13   18   22                                                  
CONECT   17   15   19                                                       
CONECT   18   16                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0062520
HETATM    1  C1  UNL     1       6.775  -0.186  -0.204  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.536  -0.185  -1.095  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.963  -0.010  -2.551  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.654   0.974  -0.723  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.203   0.908   0.709  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.431  -0.348   0.963  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.222  -0.432   0.084  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.445  -1.722   0.354  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.289   0.716   0.421  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.042   0.666  -0.444  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.843   1.822  -0.077  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.253   1.780   1.365  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.139   2.993   1.598  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.935   0.502   1.715  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.202   0.293   0.877  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.882  -0.987   1.230  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.132  -1.191   0.431  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.830  -2.490   0.790  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.821  -1.188  -1.034  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.050  -1.401  -1.859  1.00  0.00           C  
HETATM   21  O1  UNL     1      -7.175  -1.558  -1.352  1.00  0.00           O  
HETATM   22  O2  UNL     1      -5.937  -1.425  -3.241  1.00  0.00           O  
HETATM   23  H1  UNL     1       6.490  -0.611   0.792  1.00  0.00           H  
HETATM   24  H2  UNL     1       7.571  -0.824  -0.639  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.110   0.847  -0.032  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.980  -1.131  -1.035  1.00  0.00           H  
HETATM   27  H5  UNL     1       6.075   1.080  -2.754  1.00  0.00           H  
HETATM   28  H6  UNL     1       6.918  -0.533  -2.761  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.131  -0.382  -3.172  1.00  0.00           H  
HETATM   30  H8  UNL     1       5.269   1.900  -0.884  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.817   1.061  -1.431  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.103   0.978   1.379  1.00  0.00           H  
HETATM   33  H11 UNL     1       3.608   1.818   0.937  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.143  -0.403   2.058  1.00  0.00           H  
HETATM   35  H13 UNL     1       4.099  -1.225   0.780  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.472  -0.366  -0.978  1.00  0.00           H  
HETATM   37  H15 UNL     1       0.775  -1.595   1.225  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.860  -1.969  -0.550  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.224  -2.503   0.538  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.748   1.695   0.233  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.077   0.629   1.495  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.514  -0.273  -0.374  1.00  0.00           H  
HETATM   43  H21 UNL     1       0.384   0.862  -1.490  1.00  0.00           H  
HETATM   44  H22 UNL     1      -0.258   2.751  -0.278  1.00  0.00           H  
HETATM   45  H23 UNL     1      -1.749   1.884  -0.716  1.00  0.00           H  
HETATM   46  H24 UNL     1      -0.388   1.893   2.058  1.00  0.00           H  
HETATM   47  H25 UNL     1      -2.780   3.206   0.700  1.00  0.00           H  
HETATM   48  H26 UNL     1      -1.463   3.871   1.690  1.00  0.00           H  
HETATM   49  H27 UNL     1      -2.719   2.928   2.527  1.00  0.00           H  
HETATM   50  H28 UNL     1      -2.180   0.421   2.792  1.00  0.00           H  
HETATM   51  H29 UNL     1      -1.262  -0.345   1.493  1.00  0.00           H  
HETATM   52  H30 UNL     1      -3.843   1.167   1.061  1.00  0.00           H  
HETATM   53  H31 UNL     1      -2.926   0.299  -0.202  1.00  0.00           H  
HETATM   54  H32 UNL     1      -4.076  -1.087   2.322  1.00  0.00           H  
HETATM   55  H33 UNL     1      -3.204  -1.850   0.994  1.00  0.00           H  
HETATM   56  H34 UNL     1      -5.821  -0.353   0.717  1.00  0.00           H  
HETATM   57  H35 UNL     1      -6.860  -2.298   1.143  1.00  0.00           H  
HETATM   58  H36 UNL     1      -5.899  -3.138  -0.093  1.00  0.00           H  
HETATM   59  H37 UNL     1      -5.287  -2.953   1.645  1.00  0.00           H  
HETATM   60  H38 UNL     1      -4.424  -0.206  -1.377  1.00  0.00           H  
HETATM   61  H39 UNL     1      -4.045  -1.949  -1.230  1.00  0.00           H  
HETATM   62  H40 UNL     1      -6.517  -0.828  -3.823  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   56
CONECT   18   57   58   59
CONECT   19   20   60   61
CONECT   20   21   21   22
CONECT   22   62
END

HMDB0062520
     RDKit          3D
3,7R,11R,15-tetramethyl-hexadecanoic acid
 62 61  0  0  0  0  0  0  0  0999 V2000
    6.7745   -0.1859   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360   -0.1847   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -0.0102   -2.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    0.9738   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029    0.9077    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308   -0.3481    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -0.4316    0.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4449   -1.7216    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.7160    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    0.6657   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    1.8223   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    1.7799    1.3655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1390    2.9930    1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    0.5020    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020    0.2927    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -0.9873    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319   -1.1907    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8298   -2.4896    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208   -1.1877   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499   -1.4009   -1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1754   -1.5579   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370   -1.4254   -3.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4902   -0.6114    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707   -0.8236   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100    0.8469   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799   -1.1311   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751    1.0801   -2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177   -0.5334   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312   -0.3820   -3.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695    1.8997   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167    1.0614   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    0.9785    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.8181    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -0.4027    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994   -1.2254    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -0.3660   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -1.5955    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -1.9689   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -2.5035    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    1.6949    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    0.6290    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -0.2728   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    0.8617   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    2.7509   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    1.8841   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    1.8932    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804    3.2064    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631    3.8710    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    2.9283    2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    0.4209    2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -0.3449    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434    1.1674    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    0.2993   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762   -1.0874    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -1.8498    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8211   -0.3532    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8602   -2.2984    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8995   -3.1380   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867   -2.9526    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240   -0.2062   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -1.9486   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5171   -0.8280   -3.8234 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
 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  6
  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  1
 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
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 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
Phytanate	Generator
3,7R,11R,15-Tetramethyl-hexadecanoate	Generator

Chemical Formula

C₂₀H₄₀O₂

Average Molecular Weight

312.538

Monoisotopic Molecular Weight

312.302830528

IUPAC Name

(7R,11R)-3,7,11,15-tetramethylhexadecanoic acid

Traditional Name

phytanic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(O)=O

InChI Identifier

InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19?/m1/s1

InChI Key

RLCKHJSFHOZMDR-PWCSWUJKSA-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

Acyclic diterpenoids (LMPR0104010004 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062520)

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	8.2e-05 g/l	ALOGPS
LogP	7.28	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.28	ALOGPS
logP	7.4	ChemAxon
logS	-6.6	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	14	ChemAxon
Refractivity	95.28 m³·mol⁻¹	ChemAxon
Polarizability	40.73 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]+	177.606	31661259
DarkChem	[M-H]-	176.086	31661259
DeepCCS	[M+H]+	193.859	30932474
DeepCCS	[M-H]-	191.501	30932474
DeepCCS	[M-2H]-	224.387	30932474
DeepCCS	[M+Na]+	199.952	30932474
AllCCS	[M+H]+	191.8	32859911
AllCCS	[M+H-H2O]+	189.1	32859911
AllCCS	[M+NH4]+	194.3	32859911
AllCCS	[M+Na]+	195.0	32859911
AllCCS	[M-H]-	186.4	32859911
AllCCS	[M+Na-2H]-	188.4	32859911
AllCCS	[M+HCOO]-	190.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,7R,11R,15-tetramethyl-hexadecanoic acid	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(O)=O	3214.4	Standard polar	33892256
3,7R,11R,15-tetramethyl-hexadecanoic acid	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(O)=O	2079.9	Standard non polar	33892256
3,7R,11R,15-tetramethyl-hexadecanoic acid	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(O)=O	2160.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,7R,11R,15-tetramethyl-hexadecanoic acid,1TMS,isomer #1	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(=O)O[Si](C)(C)C	2194.2	Semi standard non polar	33892256
3,7R,11R,15-tetramethyl-hexadecanoic acid,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(=O)O[Si](C)(C)C(C)(C)C	2428.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3,7R,11R,15-tetramethyl-hexadecanoic acid GC-EI-TOF (Non-derivatized)	splash10-066r-0900000000-e8c35e52ad2620d2a3e9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3,7R,11R,15-tetramethyl-hexadecanoic acid GC-EI-TOF (Non-derivatized)	splash10-066r-0900000000-e8c35e52ad2620d2a3e9	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7R,11R,15-tetramethyl-hexadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9770000000-605bd706029021ebc0d7	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7R,11R,15-tetramethyl-hexadecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00y0-9443000000-5bbc79ddca11ee15c346	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7R,11R,15-tetramethyl-hexadecanoic 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 - 3,7R,11R,15-tetramethyl-hexadecanoic acid 10V, Positive-QTOF	splash10-03dj-0194000000-076273f1edebfb1f7163	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7R,11R,15-tetramethyl-hexadecanoic acid 20V, Positive-QTOF	splash10-014j-4890000000-ced9d745a9185ff0418f	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7R,11R,15-tetramethyl-hexadecanoic acid 40V, Positive-QTOF	splash10-0a4i-9820000000-a5081751e548b4df90ab	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7R,11R,15-tetramethyl-hexadecanoic acid 10V, Negative-QTOF	splash10-03xr-0059000000-ad0c503c6bf877381cf4	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7R,11R,15-tetramethyl-hexadecanoic acid 20V, Negative-QTOF	splash10-03xr-1096000000-41b47d7194262d8befce	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7R,11R,15-tetramethyl-hexadecanoic acid 40V, Negative-QTOF	splash10-0a4i-9470000000-4f142588383dd12f544f	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7R,11R,15-tetramethyl-hexadecanoic acid 10V, Negative-QTOF	splash10-03di-0009000000-849ba1e3311607445182	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7R,11R,15-tetramethyl-hexadecanoic acid 20V, Negative-QTOF	splash10-03di-0029000000-1d86a3df25ae3d6f62b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7R,11R,15-tetramethyl-hexadecanoic acid 40V, Negative-QTOF	splash10-06r6-8393000000-8564c0781362b5ca2da4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7R,11R,15-tetramethyl-hexadecanoic acid 10V, Positive-QTOF	splash10-03di-4569000000-0ae84af33d4a6cee1563	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7R,11R,15-tetramethyl-hexadecanoic acid 20V, Positive-QTOF	splash10-06y9-9720000000-8d0e05ef1818d392c4fb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7R,11R,15-tetramethyl-hexadecanoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-19bc307031b7da7b3414	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phytanic acid

METLIN ID

Not Available

PubChem Compound

468706

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

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3,7R,11R,15-tetramethyl-hexadecanoic acid (HMDB0062520)

MOL for HMDB0062520 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

3D MOL for HMDB0062520 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

3D SDF for HMDB0062520 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

3D-SDF for HMDB0062520 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

PDB for HMDB0062520 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

3D PDB for HMDB0062520 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

SMILES for HMDB0062520 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

INCHI for HMDB0062520 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

Structure for HMDB0062520 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

3D Structure for HMDB0062520 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra