NP-MRD: Showing NP-Card for Mortivinacin A (NP0001575)

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Record Information

Version

2.0

Created at

2020-09-23 01:57:07 UTC

Updated at

2021-08-10 02:55:22 UTC

NP-MRD ID

NP0001575

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mortivinacin A

Provided By

NPAtlas

Description

(2,4-Dihydroxy-3,5,6-trimethylphenyl)(methylsulfanyl)methanone belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof. Mortivinacin A is found in Mortierella and Umbelopsis vinacea. Based on a literature review very few articles have been published on (2,4-dihydroxy-3,5,6-trimethylphenyl)(methylsulfanyl)methanone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117433D          

 29 29  0  0  0  0            999 V2000
    4.8145    0.4773    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    1.0102    0.4602 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -0.3614    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265   -1.5028    0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777   -0.1345    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -1.1564   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -2.5344   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -0.9082   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -2.0176   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.3835   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.7541   -0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    1.4191   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    2.8382    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    1.1685    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    2.2344    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    0.2392    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -0.4763    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296    1.2493    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -2.5913   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779   -3.2908   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -2.8022    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -1.7013   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -2.8570    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -2.3602   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598    0.2154   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566    2.8558   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    3.4905   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    3.1843    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    3.1747    0.3589 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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14  5  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.8145    0.4773    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    1.0102    0.4602 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -0.3614    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265   -1.5028    0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777   -0.1345    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -1.1564   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -2.5344   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -0.9082   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -2.0176   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.3835   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.7541   -0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    1.4191   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    2.8382    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    1.1685    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    2.2344    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    0.2392    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -0.4763    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296    1.2493    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -2.5913   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779   -3.2908   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -2.8022    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -1.7013   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -2.8570    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -2.3602   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598    0.2154   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566    2.8558   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    3.4905   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    3.1843    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    3.1747    0.3589 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
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
M  END


  Mrv1652306242117433D          

 29 29  0  0  0  0            999 V2000
    4.8145    0.4773    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    1.0102    0.4602 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -0.3614    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265   -1.5028    0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777   -0.1345    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -1.1564   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -2.5344   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -0.9082   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -2.0176   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.3835   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.7541   -0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    1.4191   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    2.8382    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    1.1685    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    2.2344    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    0.2392    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -0.4763    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296    1.2493    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -2.5913   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779   -3.2908   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -2.8022    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -1.7013   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -2.8570    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -2.3602   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598    0.2154   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566    2.8558   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    3.4905   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    3.1843    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    3.1747    0.3589 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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14  5  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001575

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C(C(=C1C(=O)SC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3S/c1-5-6(2)9(12)7(3)10(13)8(5)11(14)15-4/h12-13H,1-4H3

> <INCHI_KEY>
QJRMEZDCBCMYBB-UHFFFAOYSA-N

> <FORMULA>
C11H14O3S

> <MOLECULAR_WEIGHT>
226.29

> <EXACT_MASS>
226.066365485

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.40315418942109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,4-dihydroxy-3,5,6-trimethylphenyl)(methylsulfanyl)methanone

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
4.314485811666668

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.497601161201688

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.558190962514631

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8728174350515827

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
63.46440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,4-dihydroxy-3,5,6-trimethylphenyl)(methylsulfanyl)methanone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.8145    0.4773    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    1.0102    0.4602 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -0.3614    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265   -1.5028    0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777   -0.1345    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -1.1564   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -2.5344   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -0.9082   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -2.0176   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.3835   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.7541   -0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    1.4191   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    2.8382    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    1.1685    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    2.2344    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    0.2392    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -0.4763    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296    1.2493    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -2.5913   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779   -3.2908   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -2.8022    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -1.7013   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -2.8570    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -2.3602   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598    0.2154   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566    2.8558   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    3.4905   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    3.1843    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    3.1747    0.3589 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
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  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       4.814   0.477   0.630  0.00  0.00           C+0
HETATM    2  S   UNK     0       3.117   1.010   0.460  0.00  0.00           S+0
HETATM    3  C   UNK     0       2.015  -0.361   0.168  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.527  -1.503   0.115  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.578  -0.135   0.001  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.307  -1.156  -0.225  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.212  -2.534  -0.305  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.669  -0.908  -0.380  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.585  -2.018  -0.618  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.146   0.384  -0.306  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.451   0.754  -0.441  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.232   1.419  -0.075  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.712   2.838   0.012  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.113   1.169   0.077  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.986   2.234   0.306  0.00  0.00           O+0
HETATM   16  H   UNK     0       5.031   0.239   1.710  0.00  0.00           H+0
HETATM   17  H   UNK     0       4.972  -0.476   0.054  0.00  0.00           H+0
HETATM   18  H   UNK     0       5.530   1.249   0.340  0.00  0.00           H+0
HETATM   19  H   UNK     0       0.911  -2.591  -1.156  0.00  0.00           H+0
HETATM   20  H   UNK     0      -0.578  -3.291  -0.474  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.675  -2.802   0.669  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.643  -1.701  -0.536  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.479  -2.857   0.100  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.451  -2.360  -1.669  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.260   0.215  -0.606  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.757   2.856  -0.356  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.111   3.490  -0.652  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.732   3.184   1.060  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.632   3.175   0.359  0.00  0.00           H+0
CONECT    1    2   16   17   18                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   19   20   21                                             
CONECT    8    6    9   10                                                  
CONECT    9    8   22   23   24                                             
CONECT   10    8   11   12                                                  
CONECT   11   10   25                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12   26   27   28                                             
CONECT   14   12   15    5                                                  
CONECT   15   14   29                                                       
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    7                                                            
CONECT   20    7                                                            
CONECT   21    7                                                            
CONECT   22    9                                                            
CONECT   23    9                                                            
CONECT   24    9                                                            
CONECT   25   11                                                            
CONECT   26   13                                                            
CONECT   27   13                                                            
CONECT   28   13                                                            
CONECT   29   15                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

RDKit          3D

29 29  0  0  0  0  0  0  0  0999 V2000
    4.8145    0.4773    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    1.0102    0.4602 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -0.3614    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265   -1.5028    0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777   -0.1345    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -1.1564   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -2.5344   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -0.9082   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -2.0176   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.3835   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.7541   -0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    1.4191   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    2.8382    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    1.1685    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    2.2344    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    0.2392    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -0.4763    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296    1.2493    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -2.5913   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779   -3.2908   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -2.8022    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -1.7013   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -2.8570    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -2.3602   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598    0.2154   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566    2.8558   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    3.4905   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    3.1843    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    3.1747    0.3589 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
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2,4-Dihydroxy-3,5,6-trimethylphenyl)(methylsulphanyl)methanone	Generator

Chemical Formula

C₁₁H₁₄O₃S

Average Mass

226.2900 Da

Monoisotopic Mass

226.06637 Da

IUPAC Name

(2,4-dihydroxy-3,5,6-trimethylphenyl)(methylsulfanyl)methanone

Traditional Name

(2,4-dihydroxy-3,5,6-trimethylphenyl)(methylsulfanyl)methanone

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(O[H])=C(C(=C1C(=O)SC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C11H14O3S/c1-5-6(2)9(12)7(3)10(13)8(5)11(14)15-4/h12-13H,1-4H3

InChI Key

QJRMEZDCBCMYBB-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
Mortierella	NPAtlas	10075797
Umbelopsis vinacea	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Mortierella vinacea	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acid and derivatives

Alternative Parents

Substituents

Salicylic acid or derivatives
Thiobenzoic acid or derivatives
Benzoyl
M-cresol
O-cresol
P-cresol
Resorcinol
Phenol
Vinylogous acid
Carbothioic s-ester
Thiocarboxylic acid ester
Sulfenyl compound
Carboxylic acid derivative
Thiocarboxylic acid or derivatives
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
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	1.86	ALOGPS
logP	4.31	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.56	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63.46 m³·mol⁻¹	ChemAxon
Polarizability	24.4 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

NPA016886

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00028599

Chemspider ID

8832211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10656856

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Mortivinacin A (NP0001575)

MOL for NP0001575 (Mortivinacin A)

3D MOL for NP0001575 (Mortivinacin A)

3D SDF for NP0001575 (Mortivinacin A)

3D-SDF for NP0001575 (Mortivinacin A)

PDB for NP0001575 (Mortivinacin A)

3D PDB for NP0001575 (Mortivinacin A)

SMILES for NP0001575 (Mortivinacin A)

INCHI for NP0001575 (Mortivinacin A)

Structure for NP0001575 (Mortivinacin A)

3D Structure for NP0001575 (Mortivinacin A)