NP-MRD: Showing NP-Card for methyl (2e,4e,6e,8e,10e,12e,14e)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate (NP0204647)

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Record Information

Version

2.0

Created at

2022-09-05 00:21:56 UTC

Updated at

2022-09-05 00:21:56 UTC

NP-MRD ID

NP0204647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2e,4e,6e,8e,10e,12e,14e)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate

Description

Chloronatronochrome belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. methyl (2e,4e,6e,8e,10e,12e,14e)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate is found in Thioalkalivibrio versutus. Based on a literature review very few articles have been published on Chloronatronochrome.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052202212D          

 27 27  0  0  0  0            999 V2000
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289   -0.0000    0.0000 C   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
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -0.7145    1.2375    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 50 50  0  0  0  0  0  0  0  0999 V2000
   13.2206   -0.9492    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9569   -0.4846    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7583   -0.8287   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7833   -1.5663   -1.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4966   -0.3287    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3399   -0.6280   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1088   -0.1025    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140   -0.3737    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    0.1464    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341   -0.1794    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    0.2717    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -0.0876   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.3695    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771    0.0068   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    0.4416    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    0.0731   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    0.5087    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293    0.1390   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4744    0.5239   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7131    1.3382    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9817    1.7146    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0344    1.2536    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6726    1.6914    1.0025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.8345    0.4175   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9291   -0.0139   -1.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5540    0.0464   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2402   -0.8254   -2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4390   -1.9701    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9819   -0.2697    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2764   -0.9032   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5003    0.3133    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3056   -1.2697   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1524    0.5362    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877   -1.0121   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938    0.7865    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -0.8318   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778    0.9270    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -0.7350   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    1.0028    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -0.6419   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    1.0869    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -0.5636   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944    1.1430    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9639   -0.5191   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8983    1.7149    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1194    2.3483    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8883   -0.5988   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322   -0.2424   -2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5980   -1.6937   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1129   -1.1824   -2.5846 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END


  Mrv1652309052202212D          

 27 27  0  0  0  0            999 V2000
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289   -0.0000    0.0000 C   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
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -0.7145    1.2375    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C1=CC=C(Cl)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H23ClO3/c1-19-20(17-18-21(24)23(19)26)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(25)27-2/h3-18,26H,1-2H3/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+

> <INCHI_KEY>
UMRDFAWGXONLRR-BKCCTOCRSA-N

> <FORMULA>
C23H23ClO3

> <MOLECULAR_WEIGHT>
382.88

> <EXACT_MASS>
382.1335723

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
45.21992119183875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E,4E,6E,8E,10E,12E,14E)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate

> <JCHEM_LOGP>
6.492508433333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.245689323663473

> <JCHEM_PKA_STRONGEST_BASIC>
-6.723372089123154

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
121.56749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4E,6E,8E,10E,12E,14E)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.336  20.790   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.002  20.020   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.668  20.790   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₃ClO₃

Average Mass

382.8800 Da

Monoisotopic Mass

382.13357 Da

IUPAC Name

methyl (2E,4E,6E,8E,10E,12E,14E)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate

Traditional Name

methyl (2E,4E,6E,8E,10E,12E,14E)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate

CAS Registry Number

Not Available

SMILES

COC(=O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C1=CC=C(Cl)C(O)=C1C

InChI Identifier

InChI=1S/C23H23ClO3/c1-19-20(17-18-21(24)23(19)26)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(25)27-2/h3-18,26H,1-2H3/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+

InChI Key

UMRDFAWGXONLRR-BKCCTOCRSA-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

Species Name	Source	Reference
Thioalkalivibrio versutus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Styrene
O-cresol
2-chlorophenol
2-halophenol
1-hydroxy-4-unsubstituted benzenoid
Toluene
Chlorobenzene
Fatty acid ester
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organohalogen compound
Organochloride
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.49	ChemAxon
pKa (Strongest Acidic)	8.25	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	121.57 m³·mol⁻¹	ChemAxon
Polarizability	45.22 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

78436019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101351167

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2e,4e,6e,8e,10e,12e,14e)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate (NP0204647)

MOL for NP0204647 (methyl (2e,4e,6e,8e,10e,12e,14e)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate)

3D MOL for NP0204647 (methyl (2e,4e,6e,8e,10e,12e,14e)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate)

3D SDF for NP0204647 (methyl (2e,4e,6e,8e,10e,12e,14e)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate)

3D-SDF for NP0204647 (methyl (2e,4e,6e,8e,10e,12e,14e)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate)

PDB for NP0204647 (methyl (2e,4e,6e,8e,10e,12e,14e)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate)

3D PDB for NP0204647 (methyl (2e,4e,6e,8e,10e,12e,14e)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate)

SMILES for NP0204647 (methyl (2e,4e,6e,8e,10e,12e,14e)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate)

INCHI for NP0204647 (methyl (2e,4e,6e,8e,10e,12e,14e)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate)

Structure for NP0204647 (methyl (2e,4e,6e,8e,10e,12e,14e)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate)

3D Structure for NP0204647 (methyl (2e,4e,6e,8e,10e,12e,14e)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate)