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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-29 13:40:58 UTC

Update Date

2021-09-26 22:48:55 UTC

HMDB ID

HMDB0242302

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

Description

20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic 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 significant number of articles have been published on 20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (18e)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004171521082D          

 29 28  0  0  0  0            999 V2000
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 11 28  1  0  0  0  0
  7 29  1  0  0  0  0
M  END

HMDB0249284
     RDKit          3D
Bixin
 59 58  0  0  0  0  0  0  0  0999 V2000
    9.7707    3.0001   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649    1.8607   -0.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4863    0.6215   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7907    0.6076   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8419   -0.6390   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6532   -1.0729    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3175   -0.4489    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537    1.0014   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -1.2703    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -0.9970    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -1.8124    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -2.7454    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -4.2168    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -2.4144    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -1.1019    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -0.8799    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706    0.4220    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086    0.6330    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    2.0352   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -0.4266    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -0.4790    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873    0.5717   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890    0.3405   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0841   -1.0036    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3883    1.5137   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6893    1.3592   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5543    2.5077   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8292    2.4225   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0786    3.8280   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153    3.8954   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7688    3.3149   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8103    2.7332   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6159   -1.4967    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6156   -2.2114    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718    1.3375   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361    1.5847    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    1.3518   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738   -2.3498    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873    0.1062    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -2.8176    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -4.8516    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -4.3876    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -4.4002    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -3.2080    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -0.2645    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -1.7400    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995    1.2878   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    2.3878    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    2.1316   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    2.6556   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872   -1.4715    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6380   -1.5403    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8828    1.6006   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9279   -0.9389    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5865   -1.2835   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4528   -1.8062    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9634    2.4903   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1105    0.3734   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9010    4.3004    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 29 59  1  0
M  END


  Mrv1533004171521082D          

 29 28  0  0  0  0            999 V2000
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 11 28  1  0  0  0  0
  7 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242302

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)

> <INCHI_KEY>
RAFGELQLHMBRHD-UHFFFAOYSA-N

> <FORMULA>
C25H30O4

> <MOLECULAR_WEIGHT>
394.511

> <EXACT_MASS>
394.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.618387201793816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
5.529483531333334

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.006181302265473

> <JCHEM_PKA_STRONGEST_BASIC>
-6.799704490920508

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
129.0529

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249284
     RDKit          3D
Bixin
 59 58  0  0  0  0  0  0  0  0999 V2000
    9.7707    3.0001   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649    1.8607   -0.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4863    0.6215   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7907    0.6076   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8419   -0.6390   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6532   -1.0729    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3175   -0.4489    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537    1.0014   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -1.2703    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -0.9970    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -1.8124    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -2.7454    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -4.2168    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -2.4144    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -1.1019    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -0.8799    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706    0.4220    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086    0.6330    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    2.0352   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -0.4266    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -0.4790    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873    0.5717   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890    0.3405   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0841   -1.0036    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3883    1.5137   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6893    1.3592   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5543    2.5077   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8292    2.4225   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0786    3.8280   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153    3.8954   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7688    3.3149   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8103    2.7332   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6159   -1.4967    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6156   -2.2114    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718    1.3375   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361    1.5847    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    1.3518   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738   -2.3498    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873    0.1062    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -2.8176    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -4.8516    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -4.3876    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -4.4002    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -3.2080    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -0.2645    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -1.7400    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995    1.2878   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    2.3878    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    2.1316   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    2.6556   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872   -1.4715    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6380   -1.5403    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8828    1.6006   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9279   -0.9389    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5865   -1.2835   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4528   -1.8062    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9634    2.4903   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1105    0.3734   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9010    4.3004    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 29 59  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      22.330  12.003   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      20.020  13.337   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.860   5.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.480   8.002   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   11                                                            
CONECT   29    7                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0242302
HETATM    1  C1  UNL     1      11.245  -1.416   1.475  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.022  -0.895   0.990  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.899   0.106   0.088  1.00  0.00           C  
HETATM    4  O2  UNL     1      11.069   0.560  -0.304  1.00  0.00           O  
HETATM    5  C3  UNL     1       8.776   0.747  -0.505  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.521   0.654  -0.432  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.657  -0.205   0.344  1.00  0.00           C  
HETATM    8  C6  UNL     1       7.124  -1.198   1.306  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.329  -0.010   0.135  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.266  -0.714   0.761  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.981  -0.588   0.621  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.185   0.285  -0.192  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.702   1.297  -1.107  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.859   0.161  -0.104  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.121   0.919  -0.817  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.436   0.622  -0.569  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.411   1.387  -1.288  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.734   1.201  -1.142  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.608   2.089  -1.971  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.225   0.216  -0.249  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.436  -0.167   0.078  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.676   0.326  -0.398  1.00  0.00           C  
HETATM   23  C21 UNL     1      -7.880  -0.152   0.017  1.00  0.00           C  
HETATM   24  C22 UNL     1      -9.084   0.499  -0.603  1.00  0.00           C  
HETATM   25  C23 UNL     1      -7.976  -1.193   0.969  1.00  0.00           C  
HETATM   26  C24 UNL     1      -8.973  -1.787   1.495  1.00  0.00           C  
HETATM   27  C25 UNL     1     -10.389  -1.740   1.424  1.00  0.00           C  
HETATM   28  O3  UNL     1     -11.114  -1.003   0.735  1.00  0.00           O  
HETATM   29  O4  UNL     1     -11.162  -2.639   2.233  1.00  0.00           O  
HETATM   30  H1  UNL     1      11.147  -2.472   1.799  1.00  0.00           H  
HETATM   31  H2  UNL     1      12.074  -1.272   0.738  1.00  0.00           H  
HETATM   32  H3  UNL     1      11.526  -0.801   2.366  1.00  0.00           H  
HETATM   33  H4  UNL     1       9.102   1.578  -1.258  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.962   1.394  -1.112  1.00  0.00           H  
HETATM   35  H6  UNL     1       7.692  -2.035   0.908  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.307  -1.636   1.958  1.00  0.00           H  
HETATM   37  H8  UNL     1       7.747  -0.665   2.089  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.064   0.762  -0.584  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.596  -1.513   1.485  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.396  -1.311   1.273  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.263   2.134  -0.595  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.881   1.877  -1.634  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.281   0.888  -1.977  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.477  -0.607   0.592  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.031   1.702  -1.530  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.645  -0.149   0.132  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.080   2.177  -2.005  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.198   2.724  -1.300  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.200   1.513  -2.693  1.00  0.00           H  
HETATM   50  H21 UNL     1      -3.923   2.803  -2.527  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.426  -0.366   0.300  1.00  0.00           H  
HETATM   52  H23 UNL     1      -5.434  -0.994   0.836  1.00  0.00           H  
HETATM   53  H24 UNL     1      -6.717   1.120  -1.127  1.00  0.00           H  
HETATM   54  H25 UNL     1      -8.701   1.296  -1.317  1.00  0.00           H  
HETATM   55  H26 UNL     1      -9.683   1.030   0.119  1.00  0.00           H  
HETATM   56  H27 UNL     1      -9.673  -0.184  -1.221  1.00  0.00           H  
HETATM   57  H28 UNL     1      -6.975  -1.588   1.351  1.00  0.00           H  
HETATM   58  H29 UNL     1      -8.635  -2.605   2.251  1.00  0.00           H  
HETATM   59  H30 UNL     1     -11.669  -2.165   2.977  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   33
CONECT    6    7   34
CONECT    7    8    9    9
CONECT    8   35   36   37
CONECT    9   10   38
CONECT   10   11   11   39
CONECT   11   12   40
CONECT   12   13   14   14
CONECT   13   41   42   43
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17   46
CONECT   17   18   18   47
CONECT   18   19   20
CONECT   19   48   49   50
CONECT   20   21   21   51
CONECT   21   22   52
CONECT   22   23   23   53
CONECT   23   24   25
CONECT   24   54   55   56
CONECT   25   26   26   57
CONECT   26   27   58
CONECT   27   28   28   29
CONECT   29   59
END

HMDB0249284
     RDKit          3D
Bixin
 59 58  0  0  0  0  0  0  0  0999 V2000
    9.7707    3.0001   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649    1.8607   -0.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4863    0.6215   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7907    0.6076   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8419   -0.6390   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6532   -1.0729    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3175   -0.4489    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537    1.0014   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -1.2703    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -0.9970    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -1.8124    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -2.7454    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -4.2168    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -2.4144    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -1.1019    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -0.8799    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706    0.4220    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086    0.6330    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    2.0352   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -0.4266    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -0.4790    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873    0.5717   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890    0.3405   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0841   -1.0036    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3883    1.5137   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6893    1.3592   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5543    2.5077   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8292    2.4225   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0786    3.8280   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153    3.8954   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7688    3.3149   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8103    2.7332   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6159   -1.4967    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6156   -2.2114    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718    1.3375   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361    1.5847    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    1.3518   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738   -2.3498    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873    0.1062    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -2.8176    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -4.8516    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -4.3876    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -4.4002    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -3.2080    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -0.2645    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -1.7400    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995    1.2878   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    2.3878    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    2.1316   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    2.6556   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872   -1.4715    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6380   -1.5403    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8828    1.6006   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9279   -0.9389    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5865   -1.2835   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4528   -1.8062    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9634    2.4903   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1105    0.3734   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9010    4.3004    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 29 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoate	Generator
(18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoate	Generator

Chemical Formula

C₂₅H₃₀O₄

Average Molecular Weight

394.511

Monoisotopic Molecular Weight

394.214409446

IUPAC Name

20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

Traditional Name

20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(O)=O

InChI Identifier

InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)

InChI Key

RAFGELQLHMBRHD-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
Branched fatty acid
Methyl-branched fatty acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Unsaturated fatty acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6	ALOGPS
logP	5.53	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	5.01	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	129.05 m³·mol⁻¹	ChemAxon
Polarizability	46.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.847	30932474
DeepCCS	[M-H]-	192.489	30932474
DeepCCS	[M-2H]-	226.691	30932474
DeepCCS	[M+Na]+	201.919	30932474
AllCCS	[M+H]+	206.5	32859911
AllCCS	[M+H-H2O]+	203.8	32859911
AllCCS	[M+NH4]+	209.0	32859911
AllCCS	[M+Na]+	209.7	32859911
AllCCS	[M-H]-	190.6	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	193.8	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid,1TMS,isomer #1	COC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O[Si](C)(C)C	3502.0	Semi standard non polar	33892256
(18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid,1TMS,isomer #1	COC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O[Si](C)(C)C	3495.7	Standard non polar	33892256
(18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid,1TMS,isomer #1	COC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O[Si](C)(C)C	3743.8	Standard polar	33892256
(18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid,1TBDMS,isomer #1	COC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O[Si](C)(C)C(C)(C)C	3704.3	Semi standard non polar	33892256
(18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid,1TBDMS,isomer #1	COC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O[Si](C)(C)C(C)(C)C	3721.3	Standard non polar	33892256
(18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid,1TBDMS,isomer #1	COC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O[Si](C)(C)C(C)(C)C	3815.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0329000000-4df19b811a15fe42f248	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic 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 - (18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid 10V, Positive-QTOF	splash10-02i2-0069000000-0e02593a769ab2fae3a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid 20V, Positive-QTOF	splash10-08gr-2096000000-2feaaace65be9aa5c43b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid 40V, Positive-QTOF	splash10-0pc0-3691000000-98c1007a360d276c80e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid 10V, Negative-QTOF	splash10-00ke-0029000000-9d444e97172202412650	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid 20V, Negative-QTOF	splash10-0ab9-6059000000-c32a898c36431399c867	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid 40V, Negative-QTOF	splash10-0296-2095000000-e2e7d0c73c13e98a85c6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

82669

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91556

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid (HMDB0242302)

MOL for HMDB0242302 ((18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid)

3D MOL for HMDB0242302 ((18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid)

3D SDF for HMDB0242302 ((18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid)

3D-SDF for HMDB0242302 ((18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid)

PDB for HMDB0242302 ((18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid)

3D PDB for HMDB0242302 ((18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid)

SMILES for HMDB0242302 ((18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid)

INCHI for HMDB0242302 ((18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid)

Structure for HMDB0242302 ((18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid)

3D Structure for HMDB0242302 ((18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra