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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:48 UTC

Update Date

2022-03-07 02:49:14 UTC

HMDB ID

HMDB0002337

Secondary Accession Numbers

HMDB02337

Metabolite Identification

Common Name

Homophytanic acid

Description

Homophytanic acid, also known as homophytanate, 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 very few articles have been published on Homophytanic acid.

Structure

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

HMDB0002337
     RDKit          3D
Homophytanic acid
 65 64  0  0  0  0  0  0  0  0999 V2000
   -6.5961   -0.5428    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6336   -1.5720    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3688   -2.4593    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -0.9057    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184    0.0120    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    0.7042    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    1.6015   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    0.9599   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    2.5575   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742    1.9318   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.0392   -1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    0.4285   -2.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    1.4737   -2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   -0.7904   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -0.8738   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    0.0177    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   -0.0889    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721    0.9478    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -1.4510    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0295   -1.6934    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399   -0.9005    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938    0.1118    0.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4364   -1.2753    2.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6621   -0.8218    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930   -0.4440    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540    0.4617    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545   -2.2271    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6633   -3.0391   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0441   -3.1576    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9230   -1.7805   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0082   -0.3504   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -1.7025   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -0.4373    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    0.8524    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -0.1153    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    1.2241    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    2.3305   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2042    1.2494   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878   -0.1305   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    1.4466   -2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    3.2583   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721    3.1694    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    2.7827   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.3735    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    0.1772   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    1.6581   -2.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.0425   -3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    0.9820   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    2.1279   -3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    2.1481   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -1.6042   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -1.1780   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -0.8353    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -1.9420    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    1.0907    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -0.2698    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    0.2011   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187    1.6436    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    1.6317    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    0.4798    2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -2.1606    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -1.6601    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -2.8071    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -1.5413   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110   -1.3589    2.6291 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  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
 19 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
M  END

Benzoquinoneacetic acid.mol
  Mrv0541 02231219292D          

 23 22  0  0  0  0            999 V2000
   -5.3594   -0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594   -1.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0708    0.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
  1 17  2  0  0  0  0
  1 18  1  0  0  0  0
  4 19  1  0  0  0  0
  8 20  1  0  0  0  0
 12 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002337

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H42O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21(22)23/h17-20H,6-16H2,1-5H3,(H,22,23)

> <INCHI_KEY>
ORMFWDWAJNERRN-UHFFFAOYSA-N

> <FORMULA>
C21H42O2

> <MOLECULAR_WEIGHT>
326.557

> <EXACT_MASS>
326.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.11888726205349

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,8,12,16-tetramethylheptadecanoic acid

> <ALOGPS_LOGP>
7.61

> <JCHEM_LOGP>
7.849227827999999

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.044406408929313

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
99.87899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
THMD

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002337
     RDKit          3D
Homophytanic acid
 65 64  0  0  0  0  0  0  0  0999 V2000
   -6.5961   -0.5428    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6336   -1.5720    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3688   -2.4593    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -0.9057    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184    0.0120    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    0.7042    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    1.6015   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    0.9599   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    2.5575   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742    1.9318   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.0392   -1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    0.4285   -2.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    1.4737   -2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   -0.7904   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -0.8738   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    0.0177    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   -0.0889    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721    0.9478    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -1.4510    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0295   -1.6934    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399   -0.9005    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938    0.1118    0.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4364   -1.2753    2.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6621   -0.8218    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930   -0.4440    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540    0.4617    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545   -2.2271    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6633   -3.0391   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0441   -3.1576    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9230   -1.7805   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0082   -0.3504   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -1.7025   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -0.4373    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    0.8524    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -0.1153    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    1.2241    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    2.3305   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2042    1.2494   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878   -0.1305   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    1.4466   -2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    3.2583   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721    3.1694    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    2.7827   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.3735    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    0.1772   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    1.6581   -2.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.0425   -3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    0.9820   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    2.1279   -3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    2.1481   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -1.6042   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -1.1780   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -0.8353    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -1.9420    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    1.0907    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -0.2698    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    0.2011   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187    1.6436    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    1.6317    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    0.4798    2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -2.1606    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -1.6601    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -2.8071    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -1.5413   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110   -1.3589    2.6291 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  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
 19 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Benzoquinoneacetic acid.mol                       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.004  -0.355   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.659   0.395   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.337  -0.395   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.992   0.355   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.670  -0.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.325   0.316   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.003  -0.474   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.658   0.276   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.664  -0.513   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.009   0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.331  -0.553   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.676   0.197   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.998  -0.592   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.343   0.158   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.665  -0.632   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.010   0.119   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.004  -1.895   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -11.332   0.425   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.969   1.895   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.635   1.816   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.699   1.737   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.332  -0.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.033   1.658   0.000  0.00  0.00           C+0
CONECT    1    2   17   18                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   22   23                                                  
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    4                                                            
CONECT   20    8                                                            
CONECT   21   12                                                            
CONECT   22   16                                                            
CONECT   23   16                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0002337
HETATM    1  C1  UNL     1      -6.596  -0.543   1.573  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.634  -1.572   1.061  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.369  -2.459   0.081  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.460  -0.906   0.311  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.718   0.012   1.208  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.515   0.704   0.688  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.672   1.602  -0.469  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.146   0.960  -1.708  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.509   2.557  -0.642  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.174   1.932  -0.827  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.016   1.039  -1.993  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.324   0.428  -2.202  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.407   1.474  -2.372  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.681  -0.790  -1.481  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.720  -0.874  -0.028  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.621   0.018   0.716  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.101  -0.089   0.395  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.772   0.948   1.313  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.605  -1.451   0.690  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.030  -1.693   0.389  1.00  0.00           C  
HETATM   21  C21 UNL     1       7.040  -0.901   1.077  1.00  0.00           C  
HETATM   22  O1  UNL     1       7.594   0.112   0.591  1.00  0.00           O  
HETATM   23  O2  UNL     1       7.436  -1.275   2.372  1.00  0.00           O  
HETATM   24  H1  UNL     1      -7.662  -0.822   1.405  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.493  -0.444   2.683  1.00  0.00           H  
HETATM   26  H3  UNL     1      -6.454   0.462   1.135  1.00  0.00           H  
HETATM   27  H4  UNL     1      -5.254  -2.227   1.872  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.663  -3.039  -0.542  1.00  0.00           H  
HETATM   29  H6  UNL     1      -7.044  -3.158   0.606  1.00  0.00           H  
HETATM   30  H7  UNL     1      -6.923  -1.780  -0.620  1.00  0.00           H  
HETATM   31  H8  UNL     1      -5.008  -0.350  -0.506  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.817  -1.703  -0.088  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.541  -0.437   2.226  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.457   0.852   1.458  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.760  -0.115   0.409  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.049   1.224   1.578  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.522   2.331  -0.172  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.204   1.249  -1.923  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.088  -0.130  -1.772  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.597   1.447  -2.574  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.793   3.258  -1.452  1.00  0.00           H  
HETATM   42  H19 UNL     1      -1.472   3.169   0.288  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.559   2.783  -0.812  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.042   1.374   0.129  1.00  0.00           H  
HETATM   45  H22 UNL     1      -0.735   0.177  -1.896  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.234   1.658  -2.904  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.240   0.042  -3.291  1.00  0.00           H  
HETATM   48  H25 UNL     1       3.334   0.982  -2.682  1.00  0.00           H  
HETATM   49  H26 UNL     1       2.096   2.128  -3.225  1.00  0.00           H  
HETATM   50  H27 UNL     1       2.500   2.148  -1.512  1.00  0.00           H  
HETATM   51  H28 UNL     1       0.960  -1.604  -1.823  1.00  0.00           H  
HETATM   52  H29 UNL     1       2.651  -1.178  -1.917  1.00  0.00           H  
HETATM   53  H30 UNL     1       0.715  -0.835   0.448  1.00  0.00           H  
HETATM   54  H31 UNL     1       2.032  -1.942   0.213  1.00  0.00           H  
HETATM   55  H32 UNL     1       2.345   1.091   0.702  1.00  0.00           H  
HETATM   56  H33 UNL     1       2.551  -0.270   1.810  1.00  0.00           H  
HETATM   57  H34 UNL     1       4.353   0.201  -0.620  1.00  0.00           H  
HETATM   58  H35 UNL     1       5.419   1.644   0.760  1.00  0.00           H  
HETATM   59  H36 UNL     1       3.984   1.632   1.769  1.00  0.00           H  
HETATM   60  H37 UNL     1       5.358   0.480   2.116  1.00  0.00           H  
HETATM   61  H38 UNL     1       3.988  -2.161   0.045  1.00  0.00           H  
HETATM   62  H39 UNL     1       4.351  -1.660   1.770  1.00  0.00           H  
HETATM   63  H40 UNL     1       6.203  -2.807   0.534  1.00  0.00           H  
HETATM   64  H41 UNL     1       6.154  -1.541  -0.732  1.00  0.00           H  
HETATM   65  H42 UNL     1       8.411  -1.359   2.629  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   61   62
CONECT   20   21   63   64
CONECT   21   22   22   23
CONECT   23   65
END

HMDB0002337
     RDKit          3D
Homophytanic acid
 65 64  0  0  0  0  0  0  0  0999 V2000
   -6.5961   -0.5428    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6336   -1.5720    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3688   -2.4593    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -0.9057    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184    0.0120    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    0.7042    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    1.6015   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    0.9599   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    2.5575   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742    1.9318   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.0392   -1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    0.4285   -2.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    1.4737   -2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   -0.7904   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -0.8738   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    0.0177    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   -0.0889    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721    0.9478    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -1.4510    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0295   -1.6934    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399   -0.9005    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938    0.1118    0.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4364   -1.2753    2.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6621   -0.8218    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930   -0.4440    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540    0.4617    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545   -2.2271    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6633   -3.0391   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0441   -3.1576    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9230   -1.7805   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0082   -0.3504   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -1.7025   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -0.4373    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    0.8524    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -0.1153    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    1.2241    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    2.3305   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2042    1.2494   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878   -0.1305   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    1.4466   -2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    3.2583   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721    3.1694    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    2.7827   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.3735    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    0.1772   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    1.6581   -2.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.0425   -3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    0.9820   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    2.1279   -3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    2.1481   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -1.6042   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -1.1780   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -0.8353    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -1.9420    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    1.0907    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -0.2698    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    0.2011   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187    1.6436    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    1.6317    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    0.4798    2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -2.1606    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -1.6601    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -2.8071    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -1.5413   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110   -1.3589    2.6291 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Homophytanate	Generator
4,8,12,16-Tetramethylheptadecanoate	HMDB
4,8,12,16-Tetramethylheptadecanoic acid	HMDB
4,8,12,16-Tetramethylheptadecanoic acid 4,8,12,16-tetramethylheptadecanoate	HMDB
4,8,12,16-Tetramethylheptadecanoic acid 4,8,12,16-tetramethylheptadecanoic acid	HMDB
4,8,12,16-Tetramethylheptanoic acid	MeSH, HMDB
THMD	MeSH, HMDB

Chemical Formula

C₂₁H₄₂O₂

Average Molecular Weight

326.557

Monoisotopic Molecular Weight

326.318480588

IUPAC Name

4,8,12,16-tetramethylheptadecanoic acid

Traditional Name

THMD

CAS Registry Number

10339-79-4

SMILES

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

InChI Identifier

InChI=1S/C21H42O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21(22)23/h17-20H,6-16H2,1-5H3,(H,22,23)

InChI Key

ORMFWDWAJNERRN-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

Vitamin E (LMPR02020064 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002337)

Source

Endogenous

Endogenous (HMDB: HMDB0002337)

Animal

Animal (HMDB: HMDB0002337)

Exogenous

Food

Food (HMDB: HMDB0002337)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0002337)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002337)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002337)

Lipid metabolism pathway (HMDB: HMDB0002337)

Cellular process

Cell signaling (HMDB: HMDB0002337)

Biochemical process

Lipid transport (HMDB: HMDB0002337)

Role

Biological role

Energy source (HMDB: HMDB0002337)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002337)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.4e-05 g/L	ALOGPS
logP	7.61	ALOGPS
logP	7.85	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	5.04	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	99.88 m³·mol⁻¹	ChemAxon
Polarizability	43.12 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]+	182.802	31661259
DarkChem	[M-H]-	178.356	31661259
DeepCCS	[M+H]+	189.445	30932474
DeepCCS	[M-H]-	187.087	30932474
DeepCCS	[M-2H]-	219.973	30932474
DeepCCS	[M+Na]+	195.538	30932474
AllCCS	[M+H]+	196.5	32859911
AllCCS	[M+H-H2O]+	193.9	32859911
AllCCS	[M+NH4]+	198.8	32859911
AllCCS	[M+Na]+	199.5	32859911
AllCCS	[M-H]-	189.9	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	194.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Homophytanic acid	CC(C)CCCC(C)CCCC(C)CCCC(C)CCC(O)=O	3245.3	Standard polar	33892256
Homophytanic acid	CC(C)CCCC(C)CCCC(C)CCCC(C)CCC(O)=O	2202.9	Standard non polar	33892256
Homophytanic acid	CC(C)CCCC(C)CCCC(C)CCCC(C)CCC(O)=O	2263.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Homophytanic acid,1TMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)CCC(=O)O[Si](C)(C)C	2305.5	Semi standard non polar	33892256
Homophytanic acid,1TBDMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)CCC(=O)O[Si](C)(C)C(C)(C)C	2540.3	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 - Homophytanic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-8961000000-65159e78c0ddda623945	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homophytanic acid GC-MS (1 TMS) - 70eV, Positive	splash10-008i-9443000000-a7866fee2ab214549a97	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homophytanic 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 - Homophytanic acid 10V, Positive-QTOF	splash10-0a4i-0149000000-6bee573783a8423c1338	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homophytanic acid 20V, Positive-QTOF	splash10-0a4i-6973000000-eddf8952b58991337c6f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homophytanic acid 40V, Positive-QTOF	splash10-0a4i-9540000000-e0faf329dfdfbf6f851b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homophytanic acid 10V, Negative-QTOF	splash10-004i-0019000000-eb29ba3a7ac28b62192d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homophytanic acid 20V, Negative-QTOF	splash10-0a7i-1039000000-dbcd37aefeb91af9c2f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homophytanic acid 40V, Negative-QTOF	splash10-0a4l-9240000000-0e1cec1277c1cb2c3875	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homophytanic acid 10V, Positive-QTOF	splash10-004i-3239000000-2e4aba816b6c0497b193	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homophytanic acid 20V, Positive-QTOF	splash10-05br-9410000000-bcc11c65a20955e209b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homophytanic acid 40V, Positive-QTOF	splash10-0a4i-9100000000-0ebc276faba272cd8fdc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homophytanic acid 10V, Negative-QTOF	splash10-004i-0019000000-0816e3e0b09629030158	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homophytanic acid 20V, Negative-QTOF	splash10-004i-2049000000-30db551173f5b7fd1fb7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homophytanic acid 40V, Negative-QTOF	splash10-0a4i-9388000000-7ff369d9f748e6802192	2021-09-24	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

FDB022968

KNApSAcK ID

Not Available

Chemspider ID

2338414

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6630

PubChem Compound

3080668

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

Not Available

Showing metabocard for Homophytanic acid (HMDB0002337)

MOL for HMDB0002337 (Homophytanic acid)

3D MOL for HMDB0002337 (Homophytanic acid)

3D SDF for HMDB0002337 (Homophytanic acid)

3D-SDF for HMDB0002337 (Homophytanic acid)

PDB for HMDB0002337 (Homophytanic acid)

3D PDB for HMDB0002337 (Homophytanic acid)

SMILES for HMDB0002337 (Homophytanic acid)

INCHI for HMDB0002337 (Homophytanic acid)

Structure for HMDB0002337 (Homophytanic acid)

3D Structure for HMDB0002337 (Homophytanic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra