NP-MRD: Showing NP-Card for 4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid (NP0284147)

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Record Information

Version

2.0

Created at

2022-09-09 11:43:27 UTC

Updated at

2022-09-09 11:43:27 UTC

NP-MRD ID

NP0284147

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid

Description

4-{[4-(Chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain. Based on a literature review very few articles have been published on 4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092213432D          

 28 29  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -2.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -2.1387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168    0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7921   -0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4240    0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2808    1.3217    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
    0.2549   -2.4750   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -2.2397   -0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -1.0380    0.1303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2182   -0.5069    1.2876 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3534    0.3471    0.8892 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1428    0.8718    2.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    1.5397    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    0.7323   -0.3753 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0583    1.5570   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    1.8588   -1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    1.4476   -2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104    0.6891   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.7424   -3.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -1.5707    2.3062 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7051   -0.9745    3.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949   -2.5723    2.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -3.6854    3.4472 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -2.2408    2.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -1.3607    2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -1.0841    0.6107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8412    0.0182    0.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461    0.0134   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321   -1.0788   -1.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    1.2200   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0518    1.1188   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9198    2.2785   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0413    2.3629    0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4684    3.2661   -1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -1.9109   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -3.5530   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -2.5227   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -0.3028   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931    0.2120    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    1.8301    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    1.1243    2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    0.1224    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    0.3121   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    2.5465   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    0.9966   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    2.4064   -2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    1.2355   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101    0.4680   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -0.2739   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    0.7720   -4.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7754    2.3823   -3.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415    2.2431   -4.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056   -1.3755    3.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -2.1528    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -3.2405    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -2.5328    3.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -3.1524    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796   -0.4490    2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -1.9643    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -1.9837    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    2.0883   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8542    1.3042   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948    1.0807    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6065    0.2030   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1352    3.8501   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 20  1  0
 20 19  1  0
 19 18  1  0
 18 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 14  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 26 27  2  0
  4  3  1  0
  8  5  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  6
 20 54  1  6
 19 52  1  0
 19 53  1  0
 18 50  1  0
 18 51  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
  4 33  1  1
  6 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  6
  9 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 28 59  1  0
M  END


  Mrv1652309092213432D          

 28 29  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -2.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -2.1387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168    0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7921   -0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4240    0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2808    1.3217    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284147

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(CCC(O)(CCl)C1C1(C)OC1CC=C(C)C)OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H31ClO7/c1-12(2)5-6-14-19(3,28-14)18-17(26-4)13(9-10-20(18,25)11-21)27-16(24)8-7-15(22)23/h5,13-14,17-18,25H,6-11H2,1-4H3,(H,22,23)

> <INCHI_KEY>
FKTJAQKUCINAIF-UHFFFAOYSA-N

> <FORMULA>
C20H31ClO7

> <MOLECULAR_WEIGHT>
418.91

> <EXACT_MASS>
418.175831

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.56511276797016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid

> <JCHEM_LOGP>
2.0689942986666674

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.621653168812475

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.797477484131937

> <JCHEM_PKA_STRONGEST_BASIC>
-3.401688904003051

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
102.9101

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.861  -4.527   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.851  -2.813   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      -7.841  -3.992   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.142   0.677   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.658  -1.950   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.185  -0.503   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.365   0.487   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.812  -0.039   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.992   0.950   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.439   0.424   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.724   2.467   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   19                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   15    3   20                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   20   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Value	Source
4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoate	Generator

Chemical Formula

C₂₀H₃₁ClO₇

Average Mass

418.9100 Da

Monoisotopic Mass

418.17583 Da

IUPAC Name

4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid

Traditional Name

4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

COC1C(CCC(O)(CCl)C1C1(C)OC1CC=C(C)C)OC(=O)CCC(O)=O

InChI Identifier

InChI=1S/C20H31ClO7/c1-12(2)5-6-14-19(3,28-14)18-17(26-4)13(9-10-20(18,25)11-21)27-16(24)8-7-15(22)23/h5,13-14,17-18,25H,6-11H2,1-4H3,(H,22,23)

InChI Key

FKTJAQKUCINAIF-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Epoxy fatty acids

Alternative Parents

Substituents

Branched fatty acid
Cyclohexanol
Epoxy fatty acid
Hydroxy fatty acid
Halogenated fatty acid
Fatty acid ester
Cyclitol or derivatives
Dicarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Chlorohydrin
Halohydrin
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Alkyl chloride
Hydrocarbon derivative
Alcohol
Alkyl halide
Organooxygen compound
Organic oxygen compound
Organochloride
Organic oxide
Organohalogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.07	ChemAxon
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	102.91 m³·mol⁻¹	ChemAxon
Polarizability	43.57 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77139553

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid (NP0284147)

MOL for NP0284147 (4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid)

3D MOL for NP0284147 (4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid)

3D SDF for NP0284147 (4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid)

3D-SDF for NP0284147 (4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid)

PDB for NP0284147 (4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid)

3D PDB for NP0284147 (4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid)

SMILES for NP0284147 (4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid)

INCHI for NP0284147 (4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid)

Structure for NP0284147 (4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid)

3D Structure for NP0284147 (4-{[4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-4-oxobutanoic acid)