NP-MRD: Showing NP-Card for 2,3,4,5-tetramethoxybenzoyl chloride (NP0007107)

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Record Information

Version

2.0

Created at

2020-12-09 03:59:34 UTC

Updated at

2021-07-15 16:56:41 UTC

NP-MRD ID

NP0007107

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3,4,5-tetramethoxybenzoyl chloride

Provided By

NPAtlas

Description

2,3,4,5-tetramethoxybenzoyl chloride is found in Antrodia and Antrodia camphorata. It was first documented in 2007 (PMID: 17559265). Based on a literature review very few articles have been published on 2,3,4,5-tetramethoxybenzoyl chloride (PMID: 21491924).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118373D          

 30 30  0  0  0  0            999 V2000
    3.1349   -2.1798   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.8581   -0.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.5982   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -1.6583   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -1.4953   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -2.6421   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -2.5154    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -4.2624   -0.3534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -0.2011    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.0235    0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -0.0312    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    0.8776   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    2.1854    0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    2.9195   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    0.6836   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    1.7588   -0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    2.2063    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -2.5700   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233   -2.2540   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -2.8624   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -2.6986   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    0.9676    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.7652    2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -0.1941    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    3.3626   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    3.7015   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    2.2743   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    2.8734    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508    2.6827    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    1.3164    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15  3  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  4 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.1349   -2.1798   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.8581   -0.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.5982   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -1.6583   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -1.4953   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -2.6421   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -2.5154    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -4.2624   -0.3534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -0.2011    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.0235    0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -0.0312    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    0.8776   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    2.1854    0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    2.9195   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    0.6836   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    1.7588   -0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    2.2063    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -2.5700   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233   -2.2540   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -2.8624   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -2.6986   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    0.9676    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.7652    2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -0.1941    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    3.3626   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    3.7015   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    2.2743   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    2.8734    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508    2.6827    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    1.3164    1.4032 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
 14 25  1  0
 14 26  1  0
 14 27  1  0
 17 28  1  0
 17 29  1  0
 17 30  1  0
M  END


  Mrv1652306242118373D          

 30 30  0  0  0  0            999 V2000
    3.1349   -2.1798   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.8581   -0.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.5982   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -1.6583   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -1.4953   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -2.6421   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -2.5154    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -4.2624   -0.3534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -0.2011    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.0235    0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -0.0312    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    0.8776   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    2.1854    0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    2.9195   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    0.6836   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    1.7588   -0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    2.2063    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -2.5700   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233   -2.2540   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -2.8624   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -2.6986   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    0.9676    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.7652    2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -0.1941    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    3.3626   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    3.7015   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    2.2743   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    2.8734    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508    2.6827    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    1.3164    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15  3  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  4 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1C(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13ClO5/c1-14-7-5-6(11(12)13)8(15-2)10(17-4)9(7)16-3/h5H,1-4H3

> <INCHI_KEY>
IVMDBXGELGZZFZ-UHFFFAOYSA-N

> <FORMULA>
C11H13ClO5

> <MOLECULAR_WEIGHT>
260.67

> <EXACT_MASS>
260.0451512

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.10495824507416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,4,5-tetramethoxybenzoyl chloride

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.5334733063333332

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.35178408553302

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
63.025500000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetramethoxybenzoyl chloride

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.1349   -2.1798   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.8581   -0.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.5982   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -1.6583   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -1.4953   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -2.6421   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -2.5154    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -4.2624   -0.3534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -0.2011    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.0235    0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -0.0312    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    0.8776   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    2.1854    0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    2.9195   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    0.6836   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    1.7588   -0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    2.2063    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -2.5700   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233   -2.2540   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -2.8624   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -2.6986   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    0.9676    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.7652    2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -0.1941    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    3.3626   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    3.7015   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    2.2743   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    2.8734    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508    2.6827    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    1.3164    1.4032 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
 14 25  1  0
 14 26  1  0
 14 27  1  0
 17 28  1  0
 17 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.135  -2.180  -1.031  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.682  -0.858  -0.815  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.354  -0.598  -0.521  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.476  -1.658  -0.443  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.873  -1.495  -0.154  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.763  -2.642  -0.082  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.979  -2.515   0.176  0.00  0.00           O+0
HETATM    8 Cl   UNK     0      -1.175  -4.262  -0.353  0.00  0.00          Cl+0
HETATM    9  C   UNK     0      -1.301  -0.201   0.054  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.651  -0.024   0.344  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.175  -0.031   1.646  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.443   0.878  -0.019  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.916   2.185   0.200  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.387   2.920  -0.916  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.892   0.684  -0.307  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.774   1.759  -0.385  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.476   2.206   0.772  0.00  0.00           C+0
HETATM   18  H   UNK     0       2.636  -2.570  -1.952  0.00  0.00           H+0
HETATM   19  H   UNK     0       4.223  -2.254  -1.052  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.785  -2.862  -0.203  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.792  -2.699  -0.605  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.094   0.968   2.145  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.727  -0.765   2.315  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.286  -0.194   1.536  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.374   3.363  -0.719  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.616   3.701  -1.116  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.502   2.274  -1.815  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.856   2.873   1.404  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.451   2.683   0.491  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.729   1.316   1.403  0.00  0.00           H+0
CONECT    1    2   18   19   20                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10   22   23   24                                             
CONECT   12    9   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13   25   26   27                                             
CONECT   15   12   16    3                                                  
CONECT   16   15   17                                                       
CONECT   17   16   28   29   30                                             
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    4                                                            
CONECT   22   11                                                            
CONECT   23   11                                                            
CONECT   24   11                                                            
CONECT   25   14                                                            
CONECT   26   14                                                            
CONECT   27   14                                                            
CONECT   28   17                                                            
CONECT   29   17                                                            
CONECT   30   17                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

RDKit          3D

30 30  0  0  0  0  0  0  0  0999 V2000
    3.1349   -2.1798   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.8581   -0.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.5982   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -1.6583   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -1.4953   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -2.6421   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -2.5154    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -4.2624   -0.3534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -0.2011    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.0235    0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -0.0312    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    0.8776   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    2.1854    0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    2.9195   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    0.6836   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    1.7588   -0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    2.2063    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -2.5700   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233   -2.2540   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -2.8624   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -2.6986   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    0.9676    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.7652    2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -0.1941    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    3.3626   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    3.7015   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    2.2743   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    2.8734    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508    2.6827    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    1.3164    1.4032 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
 14 25  1  0
 14 26  1  0
 14 27  1  0
 17 28  1  0
 17 29  1  0
 17 30  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2345-Tetramethoxybenzoylchloride	ChEMBL
2,3,4,5-Tetramethoxybenzoyl chloride	MeSH

Chemical Formula

C₁₁H₁₃ClO₅

Average Mass

260.6700 Da

Monoisotopic Mass

260.04515 Da

IUPAC Name

2,3,4,5-tetramethoxybenzoyl chloride

Traditional Name

2,3,4,5-tetramethoxybenzoyl chloride

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(OC)=C(OC)C(=C1)C(Cl)=O

InChI Identifier

InChI=1S/C11H13ClO5/c1-14-7-5-6(11(12)13)8(15-2)10(17-4)9(7)16-3/h5H,1-4H3

InChI Key

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Antrodia	NPAtlas	17559265
Taiwanofungus camphoratus	Fungi	KNApSAcK

Species Where Detected

Species Name	Source	Reference
Antrodia camphorata	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids and derivatives

Alternative Parents

Substituents

Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Benzoyl
Alkyl aryl ether
Acyl chloride
Acyl halide
Ether
Organic oxygen compound
Organohalogen compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	2.02	ALOGPS
logP	1.53	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	63.03 m³·mol⁻¹	ChemAxon
Polarizability	25.1 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

NPA010291

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038199

Chemspider ID

23284568

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44424387

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen JJ, Lin WJ, Liao CH, Shieh PC: Anti-inflammatory benzenoids from Antrodia camphorata. J Nat Prod. 2007 Jun;70(6):989-92. doi: 10.1021/np070045e. Epub 2007 Jun 9. [PubMed:17559265 ]
Punch KA, Ghisalberti EL, Piggott MJ: Is 2,3,4,5-tetramethoxybenzoyl chloride a natural product? J Nat Prod. 2011 May 27;74(5):1348-50. doi: 10.1021/np200095q. Epub 2011 Apr 14. [PubMed:21491924 ]

Showing NP-Card for 2,3,4,5-tetramethoxybenzoyl chloride (NP0007107)

MOL for NP0007107 (2,3,4,5-tetramethoxybenzoyl chloride)

3D MOL for NP0007107 (2,3,4,5-tetramethoxybenzoyl chloride)

3D SDF for NP0007107 (2,3,4,5-tetramethoxybenzoyl chloride)

3D-SDF for NP0007107 (2,3,4,5-tetramethoxybenzoyl chloride)

PDB for NP0007107 (2,3,4,5-tetramethoxybenzoyl chloride)

3D PDB for NP0007107 (2,3,4,5-tetramethoxybenzoyl chloride)

SMILES for NP0007107 (2,3,4,5-tetramethoxybenzoyl chloride)

INCHI for NP0007107 (2,3,4,5-tetramethoxybenzoyl chloride)

Structure for NP0007107 (2,3,4,5-tetramethoxybenzoyl chloride)

3D Structure for NP0007107 (2,3,4,5-tetramethoxybenzoyl chloride)