NP-MRD: Showing NP-Card for Fulvuthiacene B (NP0018992)

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Record Information

Version

2.0

Created at

2021-01-06 04:33:22 UTC

Updated at

2021-07-15 17:29:45 UTC

NP-MRD ID

NP0018992

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fulvuthiacene B

Provided By

NPAtlas

Description

Methyl (2Z,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-(6-methylheptyl)-1,3-thiazol-4-yl]hepta-2,6-dienoate belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. Fulvuthiacene B is found in Myxococcus fulvus. Based on a literature review very few articles have been published on methyl (2Z,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-(6-methylheptyl)-1,3-thiazol-4-yl]hepta-2,6-dienoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104403D          

 63 63  0  0  0  0            999 V2000
   -5.8738    3.4564   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734    2.1700   -0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597    1.2742   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0642    1.6727   -2.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232   -0.0770   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -0.5674    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    0.2207    1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2593    0.1867    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -1.9550    0.6066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2535   -2.7453    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767   -1.8903    1.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8441   -1.0939    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -1.0424   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -0.2270   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -0.2008   -2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.8332   -2.2360 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582    1.1656   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    2.0210    0.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4033    2.5644   -0.6958 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2384    1.4830   -1.3180 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9048    0.6927   -0.2094 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7490   -0.3844   -0.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8320    0.1332   -1.6964 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7749    1.0542   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6841   -1.0701   -2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4657   -0.0550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -3.1435    1.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -3.3496    3.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763    3.8819    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5425    3.4282   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9776    4.0835   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -0.7306   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5647   -0.7692    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0206    0.4398    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3891    0.9528    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -2.4785   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547   -2.4521    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2352   -2.6794    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371   -3.8493    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -1.3666    2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.5357    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -1.6049   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -0.7215   -2.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    1.4100    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224    2.8266    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    3.1606   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    3.2867   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    1.9375   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    0.7884   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230    1.3242    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    0.1677    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2363    1.9164   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0844   -4.3817    3.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -3.3361    3.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -2.6718    3.8059 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
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 17 26  2  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 14  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  5 32  1  0  0  0  0
  8 33  1  0  0  0  0
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  8 35  1  0  0  0  0
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 15 43  1  0  0  0  0
 18 44  1  0  0  0  0
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 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  6  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
M  END

     RDKit          3D

 63 63  0  0  0  0  0  0  0  0999 V2000
   -5.8738    3.4564   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734    2.1700   -0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5998   -0.5674    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    0.2207    1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2593    0.1867    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -1.9550    0.6066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2535   -2.7453    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767   -1.8903    1.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3498    2.0210    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7490   -0.3844   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5425    3.4282   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8894   -2.4785   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2083    0.4818   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242104403D          

 63 63  0  0  0  0            999 V2000
   -5.8738    3.4564   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734    2.1700   -0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6232   -0.0770   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -0.5674    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1411   -0.2008   -2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3582    1.1656   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    2.0210    0.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4033    2.5644   -0.6958 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2384    1.4830   -1.3180 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9048    0.6927   -0.2094 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7490   -0.3844   -0.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8320    0.1332   -1.6964 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7749    1.0542   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6841   -1.0701   -2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4657   -0.0550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -3.1435    1.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -3.3496    3.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0206    0.4398    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8894   -2.4785   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547   -2.4521    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2352   -2.6794    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371   -3.8493    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -1.3666    2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.5357    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -1.6049   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -0.7215   -2.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    1.4100    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224    2.8266    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    3.1606   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    3.2867   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    1.9375   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    0.7884   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230    1.3242    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    0.1677    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356   -1.0564   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683   -1.0072   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    0.6098   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    1.9164   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    0.4818   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5447    1.4265   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597   -0.8134   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529   -1.3956   -3.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311   -1.9192   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844   -4.3817    3.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -3.3361    3.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -2.6718    3.8059 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
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 17 26  2  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 14  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  5 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  6  0  0  0
 10 37  1  0  0  0  0
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 11 40  1  1  0  0  0
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 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  6  0  0  0
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 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018992

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(C(\OC([H])([H])[H])=C(/[H])C(=O)OC([H])([H])[H])C([H])([H])[H])C1=C([H])SC(=N1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H35NO4S/c1-16(2)10-8-7-9-11-21-23-18(15-28-21)12-13-19(25-4)17(3)20(26-5)14-22(24)27-6/h12-17,19H,7-11H2,1-6H3/b13-12+,20-14-/t17-,19+/m1/s1

> <INCHI_KEY>
WZUBQUSSGYCRFH-VTLUBLOASA-N

> <FORMULA>
C22H35NO4S

> <MOLECULAR_WEIGHT>
409.59

> <EXACT_MASS>
409.228679785

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.52632878319724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2Z,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-(6-methylheptyl)-1,3-thiazol-4-yl]hepta-2,6-dienoate

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
5.262501560333332

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.603472147968908

> <JCHEM_POLAR_SURFACE_AREA>
57.650000000000006

> <JCHEM_REFRACTIVITY>
116.16909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-(6-methylheptyl)-1,3-thiazol-4-yl]hepta-2,6-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 63  0  0  0  0  0  0  0  0999 V2000
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   -4.9996    0.2207    1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2535   -2.7453    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767   -1.8903    1.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8441   -1.0939    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -1.0424   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -0.2270   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2137    0.8332   -2.2360 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582    1.1656   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    2.0210    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    2.5644   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384    1.4830   -1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048    0.6927   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490   -0.3844   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    0.1332   -1.6964 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7749    1.0542   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6841   -1.0701   -2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4657   -0.0550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -3.1435    1.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -3.3496    3.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763    3.8819    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5425    3.4282   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9776    4.0835   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3891    0.9528    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -2.4785   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547   -2.4521    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2352   -2.6794    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371   -3.8493    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -1.3666    2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.5357    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -1.6049   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -0.7215   -2.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    1.4100    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224    2.8266    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    3.1606   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    3.2867   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    1.9375   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    0.7884   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230    1.3242    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    0.1677    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356   -1.0564   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683   -1.0072   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    0.6098   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    1.9164   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    0.4818   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5447    1.4265   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597   -0.8134   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529   -1.3956   -3.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311   -1.9192   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844   -4.3817    3.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -3.3361    3.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -2.6718    3.8059 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  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 17 26  2  0
 11 27  1  0
 27 28  1  0
 26 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  0
 13 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  6
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  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      -5.874   3.456  -0.571  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.473   2.170  -0.192  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.060   1.274  -1.155  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.064   1.673  -2.360  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.623  -0.077  -0.888  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.600  -0.567   0.349  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.000   0.221   1.392  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.259   0.187   1.975  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.140  -1.955   0.607  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.253  -2.745   1.222  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.977  -1.890   1.540  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.844  -1.094   0.965  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.554  -1.042  -0.318  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.408  -0.227  -0.829  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.141  -0.201  -2.178  0.00  0.00           C+0
HETATM   16  S   UNK     0       1.214   0.833  -2.236  0.00  0.00           S+0
HETATM   17  C   UNK     0       1.358   1.166  -0.566  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.350   2.021   0.183  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.403   2.564  -0.696  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.238   1.483  -1.318  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.905   0.693  -0.209  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.749  -0.384  -0.806  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.832   0.133  -1.696  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.775   1.054  -0.946  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.684  -1.070  -2.118  0.00  0.00           C+0
HETATM   26  N   UNK     0       0.360   0.466  -0.055  0.00  0.00           N+0
HETATM   27  O   UNK     0      -2.490  -3.143   1.931  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.498  -3.350   3.286  0.00  0.00           C+0
HETATM   29  H   UNK     0      -6.476   3.882   0.252  0.00  0.00           H+0
HETATM   30  H   UNK     0      -6.543   3.428  -1.462  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.978   4.083  -0.751  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.303  -0.731  -1.677  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.565  -0.769   2.437  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.021   0.440   1.173  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.389   0.953   2.773  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.889  -2.478  -0.351  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.255  -2.452   0.813  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.235  -2.679   2.325  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.137  -3.849   1.012  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.290  -1.367   2.464  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.238  -0.536   1.652  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.164  -1.605  -0.982  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.678  -0.722  -2.993  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.692   1.410   1.035  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.722   2.827   0.639  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.113   3.161  -0.048  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.018   3.287  -1.453  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.009   1.938  -1.995  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.613   0.788  -1.882  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.423   1.324   0.518  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.081   0.168   0.360  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.136  -1.056  -0.013  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.068  -1.007  -1.456  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.395   0.610  -2.580  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.236   1.916  -0.490  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.208   0.482  -0.100  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.545   1.427  -1.640  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.760  -0.813  -2.143  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.353  -1.396  -3.105  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.531  -1.919  -1.400  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.084  -4.382   3.462  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.482  -3.336   3.760  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.787  -2.672   3.806  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   32                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7   33   34   35                                             
CONECT    9    6   10   11   36                                             
CONECT   10    9   37   38   39                                             
CONECT   11    9   12   27   40                                             
CONECT   12   11   13   41                                                  
CONECT   13   12   14   42                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16   43                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   44   45                                             
CONECT   19   18   20   46   47                                             
CONECT   20   19   21   48   49                                             
CONECT   21   20   22   50   51                                             
CONECT   22   21   23   52   53                                             
CONECT   23   22   24   25   54                                             
CONECT   24   23   55   56   57                                             
CONECT   25   23   58   59   60                                             
CONECT   26   17   14                                                       
CONECT   27   11   28                                                       
CONECT   28   27   61   62   63                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    5                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   15                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  126    0
END

RDKit          3D

63 63  0  0  0  0  0  0  0  0999 V2000
   -5.8738    3.4564   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734    2.1700   -0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597    1.2742   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0642    1.6727   -2.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232   -0.0770   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -0.5674    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    0.2207    1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2593    0.1867    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -1.9550    0.6066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2535   -2.7453    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767   -1.8903    1.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8441   -1.0939    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -1.0424   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -0.2270   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -0.2008   -2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.8332   -2.2360 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582    1.1656   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    2.0210    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    2.5644   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384    1.4830   -1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048    0.6927   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490   -0.3844   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    0.1332   -1.6964 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7749    1.0542   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6841   -1.0701   -2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4657   -0.0550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -3.1435    1.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -3.3496    3.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763    3.8819    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5425    3.4282   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9776    4.0835   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -0.7306   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5647   -0.7692    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0206    0.4398    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3891    0.9528    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -2.4785   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547   -2.4521    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2352   -2.6794    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371   -3.8493    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -1.3666    2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.5357    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -1.6049   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -0.7215   -2.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    1.4100    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224    2.8266    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    3.1606   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    3.2867   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    1.9375   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    0.7884   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230    1.3242    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    0.1677    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356   -1.0564   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683   -1.0072   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    0.6098   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    1.9164   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    0.4818   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5447    1.4265   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597   -0.8134   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529   -1.3956   -3.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311   -1.9192   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844   -4.3817    3.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -3.3361    3.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -2.6718    3.8059 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  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 17 26  2  0
 11 27  1  0
 27 28  1  0
 26 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  0
 13 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  6
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (2Z,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-(6-methylheptyl)-1,3-thiazol-4-yl]hepta-2,6-dienoic acid	Generator

Chemical Formula

C₂₂H₃₅NO₄S

Average Mass

409.5900 Da

Monoisotopic Mass

409.22868 Da

IUPAC Name

methyl (2Z,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-(6-methylheptyl)-1,3-thiazol-4-yl]hepta-2,6-dienoate

Traditional Name

methyl (2Z,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-(6-methylheptyl)-1,3-thiazol-4-yl]hepta-2,6-dienoate

CAS Registry Number

Not Available

SMILES

CO[C@@H](\C=C\C1=CSC(CCCCCC(C)C)=N1)[C@@H](C)C(\OC)=C\C(=O)OC

InChI Identifier

InChI=1S/C22H35NO4S/c1-16(2)10-8-7-9-11-21-23-18(15-28-21)12-13-19(25-4)17(3)20(26-5)14-22(24)27-6/h12-17,19H,7-11H2,1-6H3/b13-12+,20-14-/t17-,19+/m1/s1

InChI Key

WZUBQUSSGYCRFH-VTLUBLOASA-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
Myxococcus fulvus	NPAtlas	30543288

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4-disubstituted thiazoles

Alternative Parents

Substituents

Fatty acid ester
2,4-disubstituted 1,3-thiazole
Fatty acyl
Heteroaromatic compound
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Azacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.74	ALOGPS
logP	5.26	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.65 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	116.17 m³·mol⁻¹	ChemAxon
Polarizability	47.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA025856

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682329

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Fulvuthiacene B (NP0018992)

MOL for NP0018992 (Fulvuthiacene B)

3D MOL for NP0018992 (Fulvuthiacene B)

3D SDF for NP0018992 (Fulvuthiacene B)

3D-SDF for NP0018992 (Fulvuthiacene B)

PDB for NP0018992 (Fulvuthiacene B)

3D PDB for NP0018992 (Fulvuthiacene B)

SMILES for NP0018992 (Fulvuthiacene B)

INCHI for NP0018992 (Fulvuthiacene B)

Structure for NP0018992 (Fulvuthiacene B)

3D Structure for NP0018992 (Fulvuthiacene B)