NP-MRD: Showing NP-Card for (6S)-4,6-Dimethyldodeca-2E,4E-dienoic AC (NP0003109)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 00:11:57 UTC

Updated at

2021-07-15 16:45:32 UTC

NP-MRD ID

NP0003109

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6S)-4,6-Dimethyldodeca-2E,4E-dienoic AC

Provided By

NPAtlas

Description

(2E,4E)-4,6-dimethyldodeca-2,4-dienoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. (6S)-4,6-Dimethyldodeca-2E,4E-dienoic AC is found in Phomopsis sp. Based on a literature review very few articles have been published on (2E,4E)-4,6-dimethyldodeca-2,4-dienoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117453D          

 40 39  0  0  0  0            999 V2000
   -4.5361   -0.0096   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959   -0.4144    0.6754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5081    0.6240    1.4586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2510    1.2233    1.0201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0223    0.4205    0.8203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1403   -0.5914   -0.2580 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1792   -1.3581   -0.4447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0504   -2.3556   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.4087   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.2451   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -1.0826    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    0.7006   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332    0.9054   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    1.8913   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943    2.5402   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    2.0895   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    1.0718   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -0.5018   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -0.3879   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -1.4500    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2710   -0.4468    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170    0.1692    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    1.4575    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    1.9820    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078    1.9426    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    1.0712    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.0503    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.1007   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -1.3455   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.8686    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -3.2593   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -1.8873   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -2.6761   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.2035   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -0.8888    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -0.8886    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -2.1652    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    1.3052   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    0.3691    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374    1.3521    0.1864 H   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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  1  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END

     RDKit          3D

 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.5361   -0.0096   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959   -0.4144    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.6240    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.2233    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    0.4205    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -0.5914   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -1.3581   -0.4447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0504   -2.3556   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.4087   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.2451   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -1.0826    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    0.7006   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332    0.9054   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    1.8913   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943    2.5402   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    2.0895   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    1.0718   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -0.5018   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -0.3879   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -1.4500    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2710   -0.4468    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170    0.1692    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    1.4575    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    1.9820    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078    1.9426    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    1.0712    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.0503    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.1007   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -1.3455   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.8686    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -3.2593   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -1.8873   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -2.6761   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.2035   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -0.8888    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -0.8886    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -2.1652    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    1.3052   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    0.3691    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374    1.3521    0.1864 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  1
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
M  END


  Mrv1652306242117453D          

 40 39  0  0  0  0            999 V2000
   -4.5361   -0.0096   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959   -0.4144    0.6754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5081    0.6240    1.4586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2510    1.2233    1.0201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0223    0.4205    0.8203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1403   -0.5914   -0.2580 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1792   -1.3581   -0.4447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0504   -2.3556   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.4087   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.2451   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -1.0826    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    0.7006   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332    0.9054   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    1.8913   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943    2.5402   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    2.0895   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    1.0718   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -0.5018   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -0.3879   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -1.4500    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2710   -0.4468    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170    0.1692    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    1.4575    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    1.9820    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078    1.9426    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    1.0712    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.0503    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.1007   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -1.3455   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.8686    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -3.2593   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -1.8873   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -2.6761   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.2035   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -0.8888    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -0.8886    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -2.1652    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    1.3052   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    0.3691    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374    1.3521    0.1864 H   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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  1  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003109

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O2/c1-4-5-6-7-8-12(2)11-13(3)9-10-14(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)/b10-9+,13-11+/t12-/m1/s1

> <INCHI_KEY>
JMQOJXLPKZQPAB-SNMPHBPQSA-N

> <FORMULA>
C14H24O2

> <MOLECULAR_WEIGHT>
224.344

> <EXACT_MASS>
224.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.56882700064301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6R)-4,6-dimethyldodeca-2,4-dienoic acid

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
4.644590318666666

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0566508054060915

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
69.72009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6R)-4,6-dimethyldodeca-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.5361   -0.0096   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959   -0.4144    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.6240    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.2233    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    0.4205    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -0.5914   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -1.3581   -0.4447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0504   -2.3556   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.4087   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.2451   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -1.0826    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    0.7006   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332    0.9054   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    1.8913   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943    2.5402   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    2.0895   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    1.0718   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -0.5018   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -0.3879   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -1.4500    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2710   -0.4468    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170    0.1692    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    1.4575    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    1.9820    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078    1.9426    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    1.0712    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.0503    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.1007   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -1.3455   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.8686    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -3.2593   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -1.8873   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -2.6761   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.2035   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -0.8888    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -0.8886    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -2.1652    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    1.3052   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    0.3691    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374    1.3521    0.1864 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  1
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.536  -0.010  -0.754  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.196  -0.414   0.675  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.508   0.624   1.459  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.251   1.223   1.020  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.022   0.421   0.820  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.140  -0.591  -0.258  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.179  -1.358  -0.445  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.050  -2.356  -1.559  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.234  -0.409  -0.875  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.392  -0.245  -0.223  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.567  -1.083   0.979  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.384   0.701  -0.696  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.533   0.905  -0.104  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.471   1.891  -0.669  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.194   2.540  -1.704  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.675   2.090  -0.028  0.00  0.00           O+0
HETATM   17  H   UNK     0      -4.527   1.072  -0.876  0.00  0.00           H+0
HETATM   18  H   UNK     0      -3.790  -0.502  -1.433  0.00  0.00           H+0
HETATM   19  H   UNK     0      -5.523  -0.388  -1.082  0.00  0.00           H+0
HETATM   20  H   UNK     0      -3.891  -1.450   0.787  0.00  0.00           H+0
HETATM   21  H   UNK     0      -5.271  -0.447   1.153  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.317   0.169   2.485  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.256   1.458   1.647  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.968   1.982   1.845  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.408   1.943   0.139  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.139   1.071   0.534  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.688  -0.050   1.800  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.429  -0.101  -1.187  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.889  -1.345  -0.013  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.410  -1.869   0.487  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.526  -3.259  -1.131  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.696  -1.887  -2.335  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.899  -2.676  -2.038  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.101   0.204  -1.757  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.474  -0.889   1.554  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.719  -0.889   1.697  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.444  -2.165   0.717  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.207   1.305  -1.601  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.804   0.369   0.783  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.337   1.352   0.186  0.00  0.00           H+0
CONECT    1    2   17   18   19                                             
CONECT    2    1    3   20   21                                             
CONECT    3    2    4   22   23                                             
CONECT    4    3    5   24   25                                             
CONECT    5    4    6   26   27                                             
CONECT    6    5    7   28   29                                             
CONECT    7    6    8    9   30                                             
CONECT    8    7   31   32   33                                             
CONECT    9    7   10   34                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   35   36   37                                             
CONECT   12   10   13   38                                                  
CONECT   13   12   14   39                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   40                                                       
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    2                                                            
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    5                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   16                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

RDKit          3D

40 39  0  0  0  0  0  0  0  0999 V2000
   -4.5361   -0.0096   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959   -0.4144    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.6240    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.2233    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    0.4205    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -0.5914   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -1.3581   -0.4447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0504   -2.3556   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.4087   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.2451   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -1.0826    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    0.7006   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332    0.9054   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    1.8913   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943    2.5402   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    2.0895   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    1.0718   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -0.5018   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -0.3879   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -1.4500    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2710   -0.4468    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170    0.1692    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    1.4575    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    1.9820    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078    1.9426    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    1.0712    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.0503    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.1007   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -1.3455   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.8686    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -3.2593   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -1.8873   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -2.6761   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.2035   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -0.8888    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -0.8886    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -2.1652    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    1.3052   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    0.3691    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374    1.3521    0.1864 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  1
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E)-4,6-Dimethyldodeca-2,4-dienoate	Generator

Chemical Formula

C₁₄H₂₄O₂

Average Mass

224.3440 Da

Monoisotopic Mass

224.17763 Da

IUPAC Name

(2E,4E,6R)-4,6-dimethyldodeca-2,4-dienoic acid

Traditional Name

(2E,4E,6R)-4,6-dimethyldodeca-2,4-dienoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC(C)\C=C(/C)\C=C\C(O)=O

InChI Identifier

InChI=1S/C14H24O2/c1-4-5-6-7-8-12(2)11-13(3)9-10-14(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)/b10-9+,13-11+

InChI Key

JMQOJXLPKZQPAB-SNMPHBPQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phomopsis sp.	NPAtlas	10604755

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Unsaturated fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	5.05	ALOGPS
logP	4.64	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	5.06	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	8	ChemAxon
Refractivity	69.72 m³·mol⁻¹	ChemAxon
Polarizability	27.57 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003011

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11549155

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14239689

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (6S)-4,6-Dimethyldodeca-2E,4E-dienoic AC (NP0003109)

MOL for NP0003109 ((6S)-4,6-Dimethyldodeca-2E,4E-dienoic AC)

3D MOL for NP0003109 ((6S)-4,6-Dimethyldodeca-2E,4E-dienoic AC)

3D SDF for NP0003109 ((6S)-4,6-Dimethyldodeca-2E,4E-dienoic AC)

3D-SDF for NP0003109 ((6S)-4,6-Dimethyldodeca-2E,4E-dienoic AC)

PDB for NP0003109 ((6S)-4,6-Dimethyldodeca-2E,4E-dienoic AC)

3D PDB for NP0003109 ((6S)-4,6-Dimethyldodeca-2E,4E-dienoic AC)

SMILES for NP0003109 ((6S)-4,6-Dimethyldodeca-2E,4E-dienoic AC)

INCHI for NP0003109 ((6S)-4,6-Dimethyldodeca-2E,4E-dienoic AC)

Structure for NP0003109 ((6S)-4,6-Dimethyldodeca-2E,4E-dienoic AC)

3D Structure for NP0003109 ((6S)-4,6-Dimethyldodeca-2E,4E-dienoic AC)