NP-MRD: Showing NP-Card for Lahorenoic acid B (NP0011494)

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Record Information

Version

2.0

Created at

2021-01-05 21:09:51 UTC

Updated at

2021-07-15 17:09:05 UTC

NP-MRD ID

NP0011494

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lahorenoic acid B

Provided By

NPAtlas

Description

Lahorenoic acid B is also known as lahorenoate b. Lahorenoic acid B is found in Pseudomonas and Pseudomonas chlororaphis. Based on a literature review very few articles have been published on Lahorenoic acid B.

Structure

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

NP0011494
     RDKit          3D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -6.2959    0.8418    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681    0.9066    0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    1.1827    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    1.3677    1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    1.2607   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    1.5206   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113    0.4785    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    0.9076    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.0886    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -1.4465    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -2.3868    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -3.6371    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -3.9676   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -3.0288   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443   -1.7144   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703   -0.8717   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    0.3210   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    0.9552   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    2.3175   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    0.3585   -2.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0025    1.7455    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1665   -0.0934    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3613    0.9244    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    0.3591   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    2.1234   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    2.5283   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    1.6854   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -0.4802   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    0.3661    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    0.9627   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    1.8695    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.2464    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    0.1717    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -2.0991    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -4.3850    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -4.9813   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -3.3079   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -1.3292   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    0.8717    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    2.4393    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    3.0975   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    2.5449   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 15 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
M  END

Lahorenoic acid B
  Mrv1652301052122092D          

 20 20  0  0  0  0            999 V2000
    3.3000   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011494

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCCCCC1=CC=CC=C1\C=C\C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O3/c1-14(18)12-13-16-10-7-6-9-15(16)8-4-3-5-11-17(19)20-2/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3/b13-12+

> <INCHI_KEY>
BYTVKDVESHEQOK-OUKQBFOZSA-N

> <FORMULA>
C17H22O3

> <MOLECULAR_WEIGHT>
274.36

> <EXACT_MASS>
274.156894568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.01847500448359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 6-{2-[(1E)-3-oxobut-1-en-1-yl]phenyl}hexanoate

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
4.027628788

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.6791589362195

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7701463214053295

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
81.0917

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-{2-[(1E)-3-oxobut-1-en-1-yl]phenyl}hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

NP0011494
     RDKit          3D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -6.2959    0.8418    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681    0.9066    0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    1.1827    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    1.3677    1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    1.2607   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    1.5206   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113    0.4785    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    0.9076    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.0886    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -1.4465    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -2.3868    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -3.6371    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -3.9676   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -3.0288   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443   -1.7144   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703   -0.8717   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    0.3210   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    0.9552   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    2.3175   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    0.3585   -2.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0025    1.7455    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1665   -0.0934    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3613    0.9244    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    0.3591   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    2.1234   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    2.5283   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    1.6854   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -0.4802   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    0.3661    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    0.9627   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    1.8695    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.2464    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    0.1717    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -2.0991    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -4.3850    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -4.9813   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -3.3079   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -1.3292   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    0.8717    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    2.4393    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    3.0975   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    2.5449   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 15 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
M  END

HEADER    PROTEIN                                 05-JAN-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Lahorenoic acid B                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JAN-21         0                                  
HETATM    1  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.160   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.390   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.700   5.335   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.470   4.001   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.470   6.668   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.010   6.668   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12    6                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    NP0011494
HETATM    1  C1  UNL     1      -6.296   0.842   1.316  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.468   0.907   0.152  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.110   1.183   0.251  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.669   1.368   1.410  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.217   1.261  -0.908  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.783   1.521  -0.603  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.111   0.479   0.241  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.349   0.908   0.449  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.078  -0.089   1.284  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.133  -1.446   0.677  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.194  -2.387   1.149  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.194  -3.637   0.591  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.086  -3.968  -0.404  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.967  -3.029  -0.821  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.044  -1.714  -0.307  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.070  -0.872  -0.856  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.491   0.321  -0.600  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.600   0.955  -1.351  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.010   2.318  -0.986  1.00  0.00           C  
HETATM   20  O3  UNL     1       5.189   0.358  -2.280  1.00  0.00           O  
HETATM   21  H1  UNL     1      -6.002   1.746   1.923  1.00  0.00           H  
HETATM   22  H2  UNL     1      -6.167  -0.093   1.872  1.00  0.00           H  
HETATM   23  H3  UNL     1      -7.361   0.924   0.991  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.310   0.359  -1.569  1.00  0.00           H  
HETATM   25  H5  UNL     1      -3.567   2.123  -1.547  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.736   2.528  -0.100  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.252   1.685  -1.572  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.154  -0.480  -0.301  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.627   0.366   1.201  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.767   0.963  -0.556  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.324   1.870   0.982  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.458  -0.246   2.265  1.00  0.00           H  
HETATM   33  H13 UNL     1       2.043   0.172   1.695  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.502  -2.099   1.936  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.503  -4.385   0.920  1.00  0.00           H  
HETATM   36  H16 UNL     1       1.072  -4.981  -0.842  1.00  0.00           H  
HETATM   37  H17 UNL     1       2.653  -3.308  -1.597  1.00  0.00           H  
HETATM   38  H18 UNL     1       3.648  -1.329  -1.705  1.00  0.00           H  
HETATM   39  H19 UNL     1       3.042   0.872   0.161  1.00  0.00           H  
HETATM   40  H20 UNL     1       5.156   2.439   0.120  1.00  0.00           H  
HETATM   41  H21 UNL     1       4.259   3.098  -1.255  1.00  0.00           H  
HETATM   42  H22 UNL     1       6.010   2.545  -1.428  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   11   15
CONECT   11   12   34
CONECT   12   13   13   35
CONECT   13   14   36
CONECT   14   15   15   37
CONECT   15   16
CONECT   16   17   17   38
CONECT   17   18   39
CONECT   18   19   20   20
CONECT   19   40   41   42
END

NP0011494
     RDKit          3D

42 42  0  0  0  0  0  0  0  0999 V2000
   -6.2959    0.8418    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681    0.9066    0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    1.1827    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    1.3677    1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    1.2607   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    1.5206   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113    0.4785    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    0.9076    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.0886    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -1.4465    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -2.3868    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -3.6371    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -3.9676   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -3.0288   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443   -1.7144   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703   -0.8717   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    0.3210   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    0.9552   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    2.3175   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    0.3585   -2.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0025    1.7455    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1665   -0.0934    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3613    0.9244    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    0.3591   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    2.1234   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    2.5283   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    1.6854   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -0.4802   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    0.3661    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    0.9627   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    1.8695    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.2464    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    0.1717    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -2.0991    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -4.3850    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -4.9813   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -3.3079   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -1.3292   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    0.8717    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    2.4393    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    3.0975   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    2.5449   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 15 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Lahorenoate b	Generator
Methyl 6-{2-[(1E)-3-oxobut-1-en-1-yl]phenyl}hexanoic acid	Generator

Chemical Formula

C₁₇H₂₂O₃

Average Mass

274.3600 Da

Monoisotopic Mass

274.15689 Da

IUPAC Name

methyl 6-{2-[(1E)-3-oxobut-1-en-1-yl]phenyl}hexanoate

Traditional Name

methyl 6-{2-[(1E)-3-oxobut-1-en-1-yl]phenyl}hexanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCCCCC1=CC=CC=C1\C=C\C(C)=O

InChI Identifier

InChI=1S/C17H22O3/c1-14(18)12-13-16-10-7-6-9-15(16)8-4-3-5-11-17(19)20-2/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3/b13-12+

InChI Key

BYTVKDVESHEQOK-OUKQBFOZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, 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
Pseudomonas	NPAtlas	23402329
Pseudomonas chlororaphis	LOTUS Database	35616633

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	3.54	ALOGPS
logP	4.03	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	19.68	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	81.09 m³·mol⁻¹	ChemAxon
Polarizability	32.02 Å³	ChemAxon
Number of Rings	1	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

NPAtlas ID

NPA013089

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29417817

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71577240

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lahorenoic acid B (NP0011494)

MOL for NP0011494 (Lahorenoic acid B)

3D MOL for NP0011494 (Lahorenoic acid B)

3D SDF for NP0011494 (Lahorenoic acid B)

3D-SDF for NP0011494 (Lahorenoic acid B)

PDB for NP0011494 (Lahorenoic acid B)

3D PDB for NP0011494 (Lahorenoic acid B)

SMILES for NP0011494 (Lahorenoic acid B)

INCHI for NP0011494 (Lahorenoic acid B)

Structure for NP0011494 (Lahorenoic acid B)

3D Structure for NP0011494 (Lahorenoic acid B)