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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-06 22:27:46 UTC

Update Date

2021-09-26 22:50:18 UTC

HMDB ID

HMDB0242652

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid

Description

3,7-dimethyl-9-[2-(nonyloxy)phenyl]nona-2,4,6,8-tetraenoic acid belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review very few articles have been published on 3,7-dimethyl-9-[2-(nonyloxy)phenyl]nona-2,4,6,8-tetraenoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2e,4e,6e,8e)-3,7-dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic 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


  Mrv1652309072100372D          

 29 29  0  0  0  0            999 V2000
   -3.4524    3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    2.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    2.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    3.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    4.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979    3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    4.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777    3.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721    3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648    3.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519    3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4464    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2390    2.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4372    3.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8335    2.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500    3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    4.5343    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END

HMDB0242652
     RDKit          3D
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid
 65 65  0  0  0  0  0  0  0  0999 V2000
   -3.5072    2.4685    6.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6981    2.0595    5.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    1.1521    4.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903   -0.2246    4.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -0.2811    5.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -1.7462    5.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -2.4187    4.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -1.6845    3.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -2.4002    1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -1.7816    0.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   -2.3570   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -3.4808   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -4.0647   -1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -3.5051   -2.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544   -2.3794   -2.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -1.7877   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -0.6306   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    0.0078   -2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491    1.1641   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    1.6394   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    1.7849   -2.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    1.3723   -4.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885    2.0471   -4.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835    1.6784   -6.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    0.4625   -6.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    2.2882   -7.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    3.4341   -6.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    4.0115   -5.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964    3.9817   -8.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    3.6019    6.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    2.0063    7.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    2.3355    5.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    3.0095    5.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    1.5522    6.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5128    1.0645    3.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497    1.6788    3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219   -0.7668    3.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339   -0.8392    5.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    0.3084    4.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    0.1159    6.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -1.6505    5.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646   -2.1930    6.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -2.5873    3.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -3.4645    4.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -1.6974    3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -0.6543    2.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -3.4487    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -2.4464    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -3.9064    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -4.9379   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -3.9344   -3.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -1.9977   -3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -0.2217   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -0.3555   -3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    1.8482   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305    0.8531    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    2.5553   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    2.6548   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    0.5362   -4.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    2.8798   -4.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -0.3886   -6.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.2386   -7.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    0.6507   -6.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    1.8590   -8.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552    4.9314   -8.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 24 26  2  3
 26 27  1  0
 27 28  2  0
 27 29  1  0
 16 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 29 65  1  0
M  END


  Mrv1652309072100372D          

 29 29  0  0  0  0            999 V2000
   -3.4524    3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    2.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    2.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    3.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    4.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979    3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    4.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777    3.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721    3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648    3.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519    3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4464    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2390    2.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4372    3.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8335    2.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500    3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    4.5343    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242652

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCOC1=CC=CC=C1C=CC(C)=CC=CC(C)=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O3/c1-4-5-6-7-8-9-12-20-29-25-17-11-10-16-24(25)19-18-22(2)14-13-15-23(3)21-26(27)28/h10-11,13-19,21H,4-9,12,20H2,1-3H3,(H,27,28)

> <INCHI_KEY>
YICSHLQWGQTKJL-UHFFFAOYSA-N

> <FORMULA>
C26H36O3

> <MOLECULAR_WEIGHT>
396.571

> <EXACT_MASS>
396.266445019

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.16618195040028

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7-dimethyl-9-[2-(nonyloxy)phenyl]nona-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
7.75

> <JCHEM_LOGP>
7.5935268973333345

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.908698883169051

> <JCHEM_PKA_STRONGEST_BASIC>
-4.856033069149764

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
125.92150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethyl-9-[2-(nonyloxy)phenyl]nona-2,4,6,8-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242652
     RDKit          3D
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid
 65 65  0  0  0  0  0  0  0  0999 V2000
   -3.5072    2.4685    6.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6981    2.0595    5.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    1.1521    4.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903   -0.2246    4.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -0.2811    5.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -1.7462    5.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -2.4187    4.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -1.6845    3.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -2.4002    1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -1.7816    0.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   -2.3570   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -3.4808   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -4.0647   -1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -3.5051   -2.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544   -2.3794   -2.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -1.7877   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -0.6306   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    0.0078   -2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491    1.1641   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    1.6394   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    1.7849   -2.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    1.3723   -4.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885    2.0471   -4.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835    1.6784   -6.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    0.4625   -6.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    2.2882   -7.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    3.4341   -6.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    4.0115   -5.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964    3.9817   -8.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    3.6019    6.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    2.0063    7.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    2.3355    5.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    3.0095    5.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    1.5522    6.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5128    1.0645    3.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497    1.6788    3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219   -0.7668    3.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339   -0.8392    5.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    0.3084    4.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    0.1159    6.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -1.6505    5.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646   -2.1930    6.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -2.5873    3.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -3.4645    4.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -1.6974    3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -0.6543    2.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -3.4487    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -2.4464    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -3.9064    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -4.9379   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -3.9344   -3.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -1.9977   -3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -0.2217   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -0.3555   -3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    1.8482   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305    0.8531    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    2.5553   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    2.6548   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    0.5362   -4.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    2.8798   -4.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -0.3886   -6.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.2386   -7.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    0.6507   -6.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    1.8590   -8.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552    4.9314   -8.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 24 26  2  3
 26 27  1  0
 27 28  2  0
 27 29  1  0
 16 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 29 65  1  0
M  END

HEADER    PROTEIN                                 07-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.444   5.688   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.855   5.047   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.745   3.979   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.266   4.406   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.156   3.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.323   3.766   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.433   2.698   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.913   3.125   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.283   4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.173   5.688   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.693   5.261   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.584   6.328   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.954   7.823   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.433   8.251   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.543   7.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.022   7.610   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.132   6.542   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.612   6.969   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.721   5.901   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.201   6.328   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.311   5.261   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.790   5.688   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.900   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.379   5.047   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.749   6.542   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.489   3.979   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.160   7.183   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.982   8.464   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23                                                            
CONECT   29   19                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

COMPND    HMDB0242652
HETATM    1  C1  UNL     1      -3.507   2.468   6.313  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.698   2.060   5.525  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.498   1.152   4.372  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.990  -0.225   4.619  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.648  -0.281   5.234  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.174  -1.746   5.423  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.174  -2.419   4.105  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.272  -1.684   3.120  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.339  -2.400   1.780  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.544  -1.782   0.811  1.00  0.00           O  
HETATM   11  C10 UNL     1      -0.563  -2.357  -0.462  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.338  -3.481  -0.725  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.377  -4.065  -1.965  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.620  -3.505  -2.958  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.154  -2.379  -2.690  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.200  -1.788  -1.452  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.010  -0.631  -1.176  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.755   0.008  -2.087  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.549   1.164  -1.755  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.536   1.639  -0.350  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.267   1.785  -2.639  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.330   1.372  -4.026  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.089   2.047  -4.918  1.00  0.00           C  
HETATM   24  C23 UNL     1       4.184   1.678  -6.298  1.00  0.00           C  
HETATM   25  C24 UNL     1       3.377   0.462  -6.724  1.00  0.00           C  
HETATM   26  C25 UNL     1       4.884   2.288  -7.180  1.00  0.00           C  
HETATM   27  C26 UNL     1       5.693   3.434  -6.970  1.00  0.00           C  
HETATM   28  O2  UNL     1       5.843   4.012  -5.894  1.00  0.00           O  
HETATM   29  O3  UNL     1       6.396   3.982  -8.063  1.00  0.00           O  
HETATM   30  H1  UNL     1      -3.570   3.602   6.503  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.442   2.006   7.333  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.575   2.336   5.759  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.189   3.010   5.161  1.00  0.00           H  
HETATM   34  H5  UNL     1      -5.442   1.552   6.213  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.513   1.064   3.843  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.850   1.679   3.588  1.00  0.00           H  
HETATM   37  H8  UNL     1      -3.922  -0.767   3.619  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.734  -0.839   5.196  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.866   0.308   4.731  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.725   0.116   6.292  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.160  -1.650   5.839  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.865  -2.193   6.155  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.181  -2.587   3.683  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.763  -3.464   4.245  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.251  -1.697   3.485  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.610  -0.654   2.962  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.038  -3.449   1.980  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.387  -2.446   1.425  1.00  0.00           H  
HETATM   49  H20 UNL     1      -1.929  -3.906   0.079  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.995  -4.938  -2.124  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.625  -3.934  -3.935  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.719  -1.998  -3.509  1.00  0.00           H  
HETATM   53  H24 UNL     1       1.041  -0.222  -0.161  1.00  0.00           H  
HETATM   54  H25 UNL     1       1.754  -0.356  -3.084  1.00  0.00           H  
HETATM   55  H26 UNL     1       1.512   1.848  -0.004  1.00  0.00           H  
HETATM   56  H27 UNL     1       3.030   0.853   0.290  1.00  0.00           H  
HETATM   57  H28 UNL     1       3.148   2.555  -0.236  1.00  0.00           H  
HETATM   58  H29 UNL     1       3.846   2.655  -2.327  1.00  0.00           H  
HETATM   59  H30 UNL     1       2.811   0.536  -4.461  1.00  0.00           H  
HETATM   60  H31 UNL     1       4.613   2.880  -4.513  1.00  0.00           H  
HETATM   61  H32 UNL     1       3.670  -0.389  -6.054  1.00  0.00           H  
HETATM   62  H33 UNL     1       3.653   0.239  -7.771  1.00  0.00           H  
HETATM   63  H34 UNL     1       2.312   0.651  -6.568  1.00  0.00           H  
HETATM   64  H35 UNL     1       4.845   1.859  -8.214  1.00  0.00           H  
HETATM   65  H36 UNL     1       6.155   4.931  -8.391  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11
CONECT   11   12   12   16
CONECT   12   13   49
CONECT   13   14   14   50
CONECT   14   15   51
CONECT   15   16   16   52
CONECT   16   17
CONECT   17   18   18   53
CONECT   18   19   54
CONECT   19   20   21   21
CONECT   20   55   56   57
CONECT   21   22   58
CONECT   22   23   23   59
CONECT   23   24   60
CONECT   24   25   26   26
CONECT   25   61   62   63
CONECT   26   27   64
CONECT   27   28   28   29
CONECT   29   65
END

HMDB0242652
     RDKit          3D
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid
 65 65  0  0  0  0  0  0  0  0999 V2000
   -3.5072    2.4685    6.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6981    2.0595    5.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6484   -0.2811    5.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -1.7462    5.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -2.4187    4.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3775    0.4625   -6.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    2.2882   -7.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8427    4.0115   -5.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4417    2.0063    7.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    2.3355    5.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    3.0095    5.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    1.5522    6.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5128    1.0645    3.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497    1.6788    3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219   -0.7668    3.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339   -0.8392    5.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    0.3084    4.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    0.1159    6.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -1.6505    5.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646   -2.1930    6.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -2.5873    3.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -3.4645    4.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -1.6974    3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -0.6543    2.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -3.4487    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -2.4464    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -3.9064    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,7-Dimethyl-9-[2-(nonyloxy)phenyl]nona-2,4,6,8-tetraenoate	Generator
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoate	Generator
3,7-Dimethyl-9-(6-(nonyloxy)phenyl)-2,4,6,8-nta	MeSH, HMDB
all-e-3,7-Dimethyl-9-(6-(nonyloxy)phenyl)-2,4,6,8-nonatetraenoic acid	MeSH, HMDB

Chemical Formula

C₂₆H₃₆O₃

Average Molecular Weight

396.571

Monoisotopic Molecular Weight

396.266445019

IUPAC Name

3,7-dimethyl-9-[2-(nonyloxy)phenyl]nona-2,4,6,8-tetraenoic acid

Traditional Name

3,7-dimethyl-9-[2-(nonyloxy)phenyl]nona-2,4,6,8-tetraenoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCOC1=CC=CC=C1C=CC(C)=CC=CC(C)=CC(O)=O

InChI Identifier

InChI=1S/C26H36O3/c1-4-5-6-7-8-9-12-20-29-25-17-11-10-16-24(25)19-18-22(2)14-13-15-23(3)21-26(27)28/h10-11,13-19,21H,4-9,12,20H2,1-3H3,(H,27,28)

InChI Key

YICSHLQWGQTKJL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Aromatic monoterpenoid
Phenoxy compound
Medium-chain fatty acid
Styrene
Phenol ether
Methyl-branched fatty acid
Branched fatty acid
Alkyl aryl ether
Fatty acyl
Fatty acid
Benzenoid
Unsaturated fatty acid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	7.75	ALOGPS
logP	7.59	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.91	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	125.92 m³·mol⁻¹	ChemAxon
Polarizability	49.17 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	206.343	30932474
DeepCCS	[M-H]-	203.985	30932474
DeepCCS	[M-2H]-	236.951	30932474
DeepCCS	[M+Na]+	212.8	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid,1TBDMS,isomer #1	CCCCCCCCCOC1=CC=CC=C1C=CC(C)=CC=CC(C)=CC(=O)O[Si](C)(C)C(C)(C)C	3620.7	Semi standard non polar	33892256
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid,1TBDMS,isomer #1	CCCCCCCCCOC1=CC=CC=C1C=CC(C)=CC=CC(C)=CC(=O)O[Si](C)(C)C(C)(C)C	3442.9	Standard non polar	33892256
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid,1TBDMS,isomer #1	CCCCCCCCCOC1=CC=CC=C1C=CC(C)=CC=CC(C)=CC(=O)O[Si](C)(C)C(C)(C)C	3756.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-9247000000-bf2033434069ddcd8d76	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - (2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid 10V, Positive-QTOF	splash10-0f92-1149000000-e5dc57894c2e0925815b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid 20V, Positive-QTOF	splash10-0m61-9232000000-f9824788734be3e49b5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid 40V, Positive-QTOF	splash10-053v-9320000000-be8722a28215898f543f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid 10V, Negative-QTOF	splash10-0002-0019000000-4d722eecad84caedf1e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid 20V, Negative-QTOF	splash10-0f92-0289000000-91708842022dfcafae6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid 40V, Negative-QTOF	splash10-0g29-2490000000-29ed5d725f047b473301	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

28716352

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128186

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 (2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid (HMDB0242652)

MOL for HMDB0242652 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

3D MOL for HMDB0242652 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

3D SDF for HMDB0242652 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

3D-SDF for HMDB0242652 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

PDB for HMDB0242652 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

3D PDB for HMDB0242652 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

SMILES for HMDB0242652 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

INCHI for HMDB0242652 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

Structure for HMDB0242652 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

3D Structure for HMDB0242652 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra