NP-MRD: Showing NP-Card for 4,10-Diethyl-3-hydroxy-6-methyl-8-oxo-tetradeca-6,11-dienoic acid methyl + (NP0028862)

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Record Information

Version

2.0

Created at

2021-06-19 20:38:04 UTC

Updated at

2021-06-29 23:55:53 UTC

NP-MRD ID

NP0028862

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,10-Diethyl-3-hydroxy-6-methyl-8-oxo-tetradeca-6,11-dienoic acid methyl +

Provided By

JEOL Database JEOL Logo

Description

4,10-Diethyl-3-hydroxy-6-methyl-8-oxo-tetradeca-6,11-dienoic acid methyl + is found in Plakortis simplex. 4,10-Diethyl-3-hydroxy-6-methyl-8-oxo-tetradeca-6,11-dienoic acid methyl + was first documented in 2005 (Campagnuolo, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122383D          

 58 57  0  0  0  0            999 V2000
    0.7143    2.0720    4.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    1.2562    4.2822 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6669    0.7821    3.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920    1.0320    1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    0.5098    0.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3661    1.6436   -0.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3571    2.6530    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.6291   -0.1336 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8954   -0.2075   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    0.3117   -1.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -0.4621    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    0.3178    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    1.6310   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -0.0763    1.1590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7226   -0.8612    0.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5709   -0.0175   -0.4568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1333    1.2635    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -2.2001   -0.1168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4960   -2.9126    0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938   -3.1019   -0.5908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8625   -4.3352   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -4.7528   -1.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519   -4.9285   -2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460   -6.1200   -2.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    2.9975    3.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548    1.5012    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    2.3471    5.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.8515    4.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    0.3747    4.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    0.1706    3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    1.6483    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    0.0716    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    2.1796   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    1.2120   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830    2.1602    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113    3.3979   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    3.1852    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -1.4582    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -1.0476   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -1.3571    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9140    0.8200    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -0.6819    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9985    0.2172   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4363   -0.6016   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8277    1.7334   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    1.9934    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3072   -6.5069   -3.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  1  0  0  0  0
 11 12  2  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 18 20  1  0  0  0  0
 12 14  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 23  1  0  0  0  0
 14 15  1  0  0  0  0
 21 22  2  0  0  0  0
  5  8  1  0  0  0  0
 23 24  1  0  0  0  0
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 16 17  1  0  0  0  0
  1 25  1  0  0  0  0
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M  END

     RDKit          3D

 58 57  0  0  0  0  0  0  0  0999 V2000
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    1.9888    1.2562    4.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3661    1.6436   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    2.6530    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.6291   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7867    0.3117   -1.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -0.4621    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122383D          

 58 57  0  0  0  0            999 V2000
    0.7143    2.0720    4.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    1.2562    4.2822 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6669    0.7821    3.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920    1.0320    1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    0.5098    0.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3661    1.6436   -0.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3571    2.6530    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.6291   -0.1336 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7226   -0.8612    0.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7158   -4.7528   -1.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519   -4.9285   -2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460   -6.1200   -2.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7547    0.3747    4.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    0.1706    3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    1.6483    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    0.0716    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    2.1796   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    1.2120   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830    2.1602    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113    3.3979   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    3.1852    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -1.4582    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -1.0476   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -1.3571    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    2.0656   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    1.5157   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148    2.3738    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    0.8200    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -0.6819    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770   -1.1276    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    0.2172   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4363   -0.6016   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6819    1.0532    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277    1.7334   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    1.9934    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711   -1.9925   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -3.6922    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228   -2.5779   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -3.4329    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3072   -6.5069   -3.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1269   -6.8788   -1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -5.9021   -3.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  1  0  0  0  0
 11 12  2  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 18 20  1  0  0  0  0
 12 14  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 23  1  0  0  0  0
 14 15  1  0  0  0  0
 21 22  2  0  0  0  0
  5  8  1  0  0  0  0
 23 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
 11 40  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028862

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h9-10,12,16-17,19,22H,6-8,11,13-14H2,1-5H3/b10-9+,15-12+/t16-,17+,19-/m0/s1

> <INCHI_KEY>
XTEWMCMHZLQNIR-BPTOEYDZSA-N

> <FORMULA>
C20H34O4

> <MOLECULAR_WEIGHT>
338.488

> <EXACT_MASS>
338.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.65524007653683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3S,4R,6E,10R,11E)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.523703068666666

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.67501359280677

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9409490545063175

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
99.52169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S,4R,6E,10R,11E)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 57  0  0  0  0  0  0  0  0999 V2000
    0.7143    2.0720    4.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    1.2562    4.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.7821    3.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920    1.0320    1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    0.5098    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.6436   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    2.6530    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.6291   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -0.2075   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    0.3117   -1.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -0.4621    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    0.3178    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    1.6310   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -0.0763    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -0.8612    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709   -0.0175   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333    1.2635    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -2.2001   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -2.9126    0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938   -3.1019   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -4.3352   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -4.7528   -1.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519   -4.9285   -2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460   -6.1200   -2.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    2.9975    3.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548    1.5012    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    2.3471    5.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.8515    4.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    0.3747    4.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    0.1706    3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    1.6483    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    0.0716    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    2.1796   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    1.2120   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830    2.1602    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113    3.3979   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    3.1852    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -1.4582    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -1.0476   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -1.3571    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    2.0656   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    1.5157   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148    2.3738    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    0.8200    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -0.6819    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770   -1.1276    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    0.2172   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4363   -0.6016   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6819    1.0532    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277    1.7334   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    1.9934    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711   -1.9925   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -3.6922    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228   -2.5779   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -3.4329    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3072   -6.5069   -3.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1269   -6.8788   -1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -5.9021   -3.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  6  1  0
  8  9  1  0
  6  7  1  0
  3  4  2  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 15 18  1  0
 11 12  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
 12 14  1  0
 20 21  1  0
  2  3  1  0
 21 23  1  0
 14 15  1  0
 21 22  2  0
  5  8  1  0
 23 24  1  0
 15 16  1  0
 16 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.714   2.072   4.108  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.989   1.256   4.282  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.782   3.024  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.292   1.032   1.759  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.026   0.510   0.541  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.366   1.644  -0.447  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.357   2.653   0.122  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.243  -0.629  -0.134  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.895  -0.208  -0.688  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.787   0.312  -1.796  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.297  -0.462   0.174  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.395   0.318   0.236  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.534   1.631  -0.486  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.539  -0.076   1.159  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.723  -0.861   0.520  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.571  -0.018  -0.457  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.133   1.264   0.147  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.246  -2.200  -0.117  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.496  -2.913   0.879  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.394  -3.102  -0.591  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.862  -4.335  -1.280  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.716  -4.753  -1.175  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.852  -4.928  -2.003  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.446  -6.120  -2.679  0.00  0.00           C+0
HETATM   25  H   UNK     0       0.906   2.998   3.555  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.055   1.501   3.577  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.309   2.347   5.088  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.711   1.851   4.854  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.755   0.375   4.891  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.552   0.171   3.195  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.416   1.648   1.564  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.979   0.072   0.869  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.459   2.180  -0.750  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.801   1.212  -1.357  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.283   2.160   0.435  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.611   3.398  -0.639  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.940   3.185   0.982  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.099  -1.458   0.571  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.823  -1.048  -0.966  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.228  -1.357   0.786  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.570   2.066  -0.765  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.134   1.516  -1.393  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.015   2.374   0.159  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.914   0.820   1.668  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.135  -0.682   1.983  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.377  -1.128   1.363  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.999   0.217  -1.360  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.436  -0.602  -0.786  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.682   1.053   1.070  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.828   1.733  -0.558  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.351   1.993   0.367  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.571  -1.992  -0.956  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.106  -3.692   0.430  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.023  -2.578  -1.315  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.002  -3.433   0.258  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.307  -6.507  -3.231  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.127  -6.879  -1.958  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.646  -5.902  -3.393  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3   28   29                                             
CONECT    3    4    2   30                                                  
CONECT    4    3    5   31                                                  
CONECT    5    6    4    8   32                                             
CONECT    6    5    7   33   34                                             
CONECT    7    6   35   36   37                                             
CONECT    8    9    5   38   39                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   40                                                  
CONECT   12   13   11   14                                                  
CONECT   13   12   41   42   43                                             
CONECT   14   12   15   44   45                                             
CONECT   15   18   14   16   46                                             
CONECT   16   15   17   47   48                                             
CONECT   17   16   49   50   51                                             
CONECT   18   15   19   20   52                                             
CONECT   19   18   53                                                       
CONECT   20   18   21   54   55                                             
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   56   57   58                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40   11                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END

RDKit          3D

58 57  0  0  0  0  0  0  0  0999 V2000
    0.7143    2.0720    4.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    1.2562    4.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.7821    3.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920    1.0320    1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    0.5098    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.6436   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    2.6530    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.6291   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8519   -4.9285   -2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460   -6.1200   -2.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    2.9975    3.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548    1.5012    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    2.3471    5.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.8515    4.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    0.3747    4.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    0.1706    3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    1.6483    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    0.0716    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    2.1796   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    1.2120   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830    2.1602    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113    3.3979   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    3.1852    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -1.4582    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -1.0476   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -1.3571    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    2.0656   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    1.5157   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148    2.3738    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    0.8200    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -0.6819    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770   -1.1276    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    0.2172   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4363   -0.6016   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6819    1.0532    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277    1.7334   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    1.9934    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711   -1.9925   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -3.6922    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228   -2.5779   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -3.4329    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3072   -6.5069   -3.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1269   -6.8788   -1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -5.9021   -3.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  6  1  0
  8  9  1  0
  6  7  1  0
  3  4  2  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 15 18  1  0
 11 12  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
 12 14  1  0
 20 21  1  0
  2  3  1  0
 21 23  1  0
 14 15  1  0
 21 22  2  0
  5  8  1  0
 23 24  1  0
 15 16  1  0
 16 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₄O₄

Average Mass

338.4880 Da

Monoisotopic Mass

338.24571 Da

IUPAC Name

methyl (3S,4R,6E,10R,11E)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate

Traditional Name

methyl (3S,4R,6E,10R,11E)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H34O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h9-10,12,16-17,19,22H,6-8,11,13-14H2,1-5H3/b10-9+,15-12+/t16-,17+,19-/m0/s1

InChI Key

XTEWMCMHZLQNIR-BPTOEYDZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Plakortis simplex	JEOL database	Campagnuolo, C., et al, Eur. J. Org. Chem. 2005, 5077

Chemical Taxonomy

Classification

Not classified

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	4.26	ALOGPS
logP	4.52	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.68	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	99.52 m³·mol⁻¹	ChemAxon
Polarizability	39.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Campagnuolo, C., et al. (2005). Campagnuolo, C., et al, Eur. J. Org. Chem. 2005, 5077. Eur. J. Org. Chem..

Showing NP-Card for 4,10-Diethyl-3-hydroxy-6-methyl-8-oxo-tetradeca-6,11-dienoic acid methyl + (NP0028862)

MOL for NP0028862 (4,10-Diethyl-3-hydroxy-6-methyl-8-oxo-tetradeca-6,11-dienoic acid methyl +)

3D MOL for NP0028862 (4,10-Diethyl-3-hydroxy-6-methyl-8-oxo-tetradeca-6,11-dienoic acid methyl +)

3D SDF for NP0028862 (4,10-Diethyl-3-hydroxy-6-methyl-8-oxo-tetradeca-6,11-dienoic acid methyl +)

3D-SDF for NP0028862 (4,10-Diethyl-3-hydroxy-6-methyl-8-oxo-tetradeca-6,11-dienoic acid methyl +)

PDB for NP0028862 (4,10-Diethyl-3-hydroxy-6-methyl-8-oxo-tetradeca-6,11-dienoic acid methyl +)

3D PDB for NP0028862 (4,10-Diethyl-3-hydroxy-6-methyl-8-oxo-tetradeca-6,11-dienoic acid methyl +)

SMILES for NP0028862 (4,10-Diethyl-3-hydroxy-6-methyl-8-oxo-tetradeca-6,11-dienoic acid methyl +)

INCHI for NP0028862 (4,10-Diethyl-3-hydroxy-6-methyl-8-oxo-tetradeca-6,11-dienoic acid methyl +)

Structure for NP0028862 (4,10-Diethyl-3-hydroxy-6-methyl-8-oxo-tetradeca-6,11-dienoic acid methyl +)

3D Structure for NP0028862 (4,10-Diethyl-3-hydroxy-6-methyl-8-oxo-tetradeca-6,11-dienoic acid methyl +)