NP-MRD: Showing NP-Card for Sch 1385568 (NP0039140)

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Record Information

Version

2.0

Created at

2021-06-20 21:39:13 UTC

Updated at

2021-06-30 00:12:19 UTC

NP-MRD ID

NP0039140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sch 1385568

Provided By

JEOL Database JEOL Logo

Description

(7S,8S)-7-hydroxy-7-methyl-6-oxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-8-yl 2,4-dihydroxy-6-methylbenzoate belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. Sch 1385568 is found in Aspergillus sp. Sch 1385568 was first documented in 2009 (Yang, S.-W. et al.). Based on a literature review very few articles have been published on (7S,8S)-7-hydroxy-7-methyl-6-oxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-8-yl 2,4-dihydroxy-6-methylbenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123393D          

 48 50  0  0  0  0            999 V2000
   -7.5597   -0.1400   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1357    0.2807   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913    0.4879    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    0.8941    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    1.0867    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    1.5200    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    1.8623    1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    2.4081    1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533    2.5657    2.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    2.8334    0.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2953    4.2522    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    2.8880    0.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    1.8063   -0.6613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9296    0.5459   -0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -0.2091   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    0.0455   -2.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -1.5007   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -1.6554   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -0.5148    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -2.9422    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -4.0365   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -5.2525   -0.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -3.8859   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -2.6206   -1.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -2.5569   -3.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    1.5650   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    1.3647   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459    1.0789   -1.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8369   -0.2595    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7275   -1.0947   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2232    0.6079   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    0.4153   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570    0.3430    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    0.9443    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    1.8051    3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    4.3329    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    4.9591    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    4.5920   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    3.1353    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    2.1703   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -0.2360    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    0.3484    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -0.7876    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -3.0985    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -5.9158   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -4.7284   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -1.6134   -3.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    1.3661   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 26  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  2  0  0  0  0
 13 14  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  1  1  0  0  0
 27 28  1  0  0  0  0
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  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
 28  4  1  0  0  0  0
 15 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  2  0  0  0  0
  4  5  2  0  0  0  0
 18 20  1  0  0  0  0
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 20 21  2  0  0  0  0
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  8  9  2  0  0  0  0
 23 24  2  0  0  0  0
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 10 13  1  0  0  0  0
 15 16  2  0  0  0  0
  4  3  1  0  0  0  0
 24 25  1  0  0  0  0
  6 26  1  0  0  0  0
 21 22  1  0  0  0  0
  3  2  2  0  0  0  0
 18 19  1  0  0  0  0
 13 40  1  6  0  0  0
  7 35  1  0  0  0  0
 27 48  1  0  0  0  0
  5 34  1  0  0  0  0
  3 33  1  0  0  0  0
  2 32  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
 12 39  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 20 44  1  0  0  0  0
 23 46  1  0  0  0  0
 25 47  1  0  0  0  0
 22 45  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -7.5597   -0.1400   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1357    0.2807   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913    0.4879    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    0.8941    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    1.0867    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    1.5200    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    1.8623    1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    2.4081    1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533    2.5657    2.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    2.8334    0.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2953    4.2522    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    2.8880    0.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    1.8063   -0.6613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9296    0.5459   -0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -0.2091   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    0.0455   -2.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -1.5007   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -1.6554   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -0.5148    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -2.9422    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -4.0365   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -5.2525   -0.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -3.8859   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -2.6206   -1.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -2.5569   -3.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    1.5650   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    1.3647   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459    1.0789   -1.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8369   -0.2595    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7275   -1.0947   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2232    0.6079   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    0.4153   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570    0.3430    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    0.9443    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    1.8051    3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    4.3329    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    4.9591    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    4.5920   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    3.1353    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    2.1703   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -0.2360    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    0.3484    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0199   -5.9158   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -4.7284   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8678    1.3661   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 26  1  0
  2  1  1  0
 26 27  2  0
 13 14  1  0
  8 10  1  0
 10 12  1  1
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 17 18  2  0
  4  5  2  0
 18 20  1  0
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 20 21  2  0
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 23 24  2  0
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  4  3  1  0
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  6 26  1  0
 21 22  1  0
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 18 19  1  0
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  3 33  1  0
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 20 44  1  0
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 22 45  1  0
 19 41  1  0
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 19 43  1  0
M  END


  Mrv1652306202123393D          

 48 50  0  0  0  0            999 V2000
   -7.5597   -0.1400   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1357    0.2807   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913    0.4879    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    0.8941    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    1.0867    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    1.5200    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    1.8623    1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    2.4081    1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533    2.5657    2.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    2.8334    0.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2953    4.2522    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    2.8880    0.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    1.8063   -0.6613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9296    0.5459   -0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -0.2091   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    0.0455   -2.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -1.5007   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -1.6554   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -0.5148    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -2.9422    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -4.0365   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -5.2525   -0.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -3.8859   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -2.6206   -1.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -2.5569   -3.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    1.5650   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4459    1.0789   -1.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7929    4.3329    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4557   -0.2360    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    0.3484    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -0.7876    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -3.0985    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -5.9158   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -4.7284   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -1.6134   -3.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    1.3661   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 26  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  2  0  0  0  0
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 10 11  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
 28  4  1  0  0  0  0
 15 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  2  0  0  0  0
  4  5  2  0  0  0  0
 18 20  1  0  0  0  0
  5  6  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
  8  9  2  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 10 13  1  0  0  0  0
 15 16  2  0  0  0  0
  4  3  1  0  0  0  0
 24 25  1  0  0  0  0
  6 26  1  0  0  0  0
 21 22  1  0  0  0  0
  3  2  2  0  0  0  0
 18 19  1  0  0  0  0
 13 40  1  6  0  0  0
  7 35  1  0  0  0  0
 27 48  1  0  0  0  0
  5 34  1  0  0  0  0
  3 33  1  0  0  0  0
  2 32  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
 12 39  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 20 44  1  0  0  0  0
 23 46  1  0  0  0  0
 25 47  1  0  0  0  0
 22 45  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(C(=O)O[C@@]2([H])C3=C([H])OC(\C([H])=C(/[H])C([H])([H])[H])=C([H])C3=C([H])C(=O)[C@]2(O[H])C([H])([H])[H])C(O[H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O7/c1-4-5-14-7-12-8-17(24)21(3,26)19(15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-10,19,22-23,26H,1-3H3/b5-4+/t19-,21+/m0/s1

> <INCHI_KEY>
SYFXCPIQIAFGIJ-PXODQFSGSA-N

> <FORMULA>
C21H20O7

> <MOLECULAR_WEIGHT>
384.384

> <EXACT_MASS>
384.120902984

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.151268269308474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S,8S)-7-hydroxy-7-methyl-6-oxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-8-yl 2,4-dihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.2573240446666665

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.542166519220325

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.692782784259702

> <JCHEM_PKA_STRONGEST_BASIC>
-4.003207782996818

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
105.18389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,8S)-7-hydroxy-7-methyl-6-oxo-3-[(1E)-prop-1-en-1-yl]-8H-isochromen-8-yl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -7.5597   -0.1400   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1357    0.2807   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913    0.4879    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    0.8941    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    1.0867    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    1.5200    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    1.8623    1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    2.4081    1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533    2.5657    2.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    2.8334    0.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2953    4.2522    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    2.8880    0.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    1.8063   -0.6613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9296    0.5459   -0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -0.2091   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    0.0455   -2.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -1.5007   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -1.6554   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -0.5148    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -2.9422    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -4.0365   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -5.2525   -0.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -3.8859   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -2.6206   -1.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -2.5569   -3.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    1.5650   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    1.3647   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459    1.0789   -1.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8369   -0.2595    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7275   -1.0947   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2232    0.6079   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    0.4153   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570    0.3430    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    0.9443    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    1.8051    3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    4.3329    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    4.9591    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    4.5920   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    3.1353    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    2.1703   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -0.2360    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    0.3484    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -0.7876    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -3.0985    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -5.9158   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -4.7284   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -1.6134   -3.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    1.3661   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 26  1  0
  2  1  1  0
 26 27  2  0
 13 14  1  0
  8 10  1  0
 10 12  1  1
 27 28  1  0
 10 11  1  0
  6  7  2  0
 14 15  1  0
 28  4  1  0
 15 17  1  0
  7  8  1  0
 17 18  2  0
  4  5  2  0
 18 20  1  0
  5  6  1  0
 20 21  2  0
 21 23  1  0
  8  9  2  0
 23 24  2  0
 24 17  1  0
 10 13  1  0
 15 16  2  0
  4  3  1  0
 24 25  1  0
  6 26  1  0
 21 22  1  0
  3  2  2  0
 18 19  1  0
 13 40  1  6
  7 35  1  0
 27 48  1  0
  5 34  1  0
  3 33  1  0
  2 32  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 12 39  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 20 44  1  0
 23 46  1  0
 25 47  1  0
 22 45  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.560  -0.140  -0.660  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.136   0.281  -0.826  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.291   0.488   0.198  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.904   0.894   0.072  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.108   1.087   1.142  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.734   1.520   0.930  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.962   1.862   1.974  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.401   2.408   1.759  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.153   2.566   2.722  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.808   2.833   0.343  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.295   4.252   0.080  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.241   2.888   0.248  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.246   1.806  -0.661  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.930   0.546  -0.448  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.155  -0.209  -1.544  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.790   0.046  -2.684  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.801  -1.501  -1.195  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.727  -1.655  -0.138  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.214  -0.515   0.713  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.225  -2.942   0.140  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.844  -4.037  -0.631  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.369  -5.253  -0.307  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.970  -3.886  -1.696  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.460  -2.621  -1.981  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.618  -2.557  -3.063  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.225   1.565  -0.441  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.107   1.365  -1.434  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.446   1.079  -1.235  0.00  0.00           O+0
HETATM   29  H   UNK     0      -7.837  -0.260   0.392  0.00  0.00           H+0
HETATM   30  H   UNK     0      -7.728  -1.095  -1.167  0.00  0.00           H+0
HETATM   31  H   UNK     0      -8.223   0.608  -1.105  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.799   0.415  -1.852  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.657   0.343   1.212  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.474   0.944   2.153  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.290   1.805   3.005  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.793   4.333   0.164  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.735   4.959   0.794  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.593   4.592  -0.919  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.560   3.135   1.140  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.450   2.170  -1.677  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.456  -0.236   1.451  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.473   0.348   0.093  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.124  -0.788   1.258  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.925  -3.099   0.959  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.020  -5.916  -0.926  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.677  -4.728  -2.314  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.475  -1.613  -3.295  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.868   1.366  -2.489  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32                                                  
CONECT    3    4    2   33                                                  
CONECT    4   28    5    3                                                  
CONECT    5    4    6   34                                                  
CONECT    6    7    5   26                                                  
CONECT    7    6    8   35                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10    8   12   11   13                                             
CONECT   11   10   36   37   38                                             
CONECT   12   10   39                                                       
CONECT   13   26   14   10   40                                             
CONECT   14   13   15                                                       
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18   41   42   43                                             
CONECT   20   18   21   44                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21   45                                                       
CONECT   23   21   24   46                                                  
CONECT   24   23   17   25                                                  
CONECT   25   24   47                                                       
CONECT   26   13   27    6                                                  
CONECT   27   26   28   48                                                  
CONECT   28   27    4                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    5                                                            
CONECT   35    7                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   25                                                            
CONECT   48   27                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

RDKit          3D

48 50  0  0  0  0  0  0  0  0999 V2000
   -7.5597   -0.1400   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1357    0.2807   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913    0.4879    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    0.8941    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    1.0867    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    1.5200    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    1.8623    1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    2.4081    1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533    2.5657    2.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    2.8334    0.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2953    4.2522    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    2.8880    0.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    1.8063   -0.6613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9296    0.5459   -0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -0.2091   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    0.0455   -2.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -1.5007   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -1.6554   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -0.5148    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -2.9422    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -4.0365   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -5.2525   -0.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -3.8859   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -2.6206   -1.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -2.5569   -3.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    1.5650   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    1.3647   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459    1.0789   -1.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8369   -0.2595    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7275   -1.0947   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2232    0.6079   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    0.4153   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570    0.3430    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    0.9443    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    1.8051    3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    4.3329    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    4.9591    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    4.5920   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    3.1353    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    2.1703   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -0.2360    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    0.3484    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -0.7876    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -3.0985    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -5.9158   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -4.7284   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -1.6134   -3.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    1.3661   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 26  1  0
  2  1  1  0
 26 27  2  0
 13 14  1  0
  8 10  1  0
 10 12  1  1
 27 28  1  0
 10 11  1  0
  6  7  2  0
 14 15  1  0
 28  4  1  0
 15 17  1  0
  7  8  1  0
 17 18  2  0
  4  5  2  0
 18 20  1  0
  5  6  1  0
 20 21  2  0
 21 23  1  0
  8  9  2  0
 23 24  2  0
 24 17  1  0
 10 13  1  0
 15 16  2  0
  4  3  1  0
 24 25  1  0
  6 26  1  0
 21 22  1  0
  3  2  2  0
 18 19  1  0
 13 40  1  6
  7 35  1  0
 27 48  1  0
  5 34  1  0
  3 33  1  0
  2 32  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 12 39  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 20 44  1  0
 23 46  1  0
 25 47  1  0
 22 45  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
M  END

View in JSmol

Synonyms

Value	Source
(7S,8S)-7-Hydroxy-7-methyl-6-oxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-8-yl 2,4-dihydroxy-6-methylbenzoic acid	Generator

Chemical Formula

C₂₁H₂₀O₇

Average Mass

384.3840 Da

Monoisotopic Mass

384.12090 Da

IUPAC Name

(7S,8S)-7-hydroxy-7-methyl-6-oxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-8-yl 2,4-dihydroxy-6-methylbenzoate

Traditional Name

(7S,8S)-7-hydroxy-7-methyl-6-oxo-3-[(1E)-prop-1-en-1-yl]-8H-isochromen-8-yl 2,4-dihydroxy-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C(C(=O)O[C@@]2([H])C3=C([H])OC(\C([H])=C(/[H])C([H])([H])[H])=C([H])C3=C([H])C(=O)[C@]2(O[H])C([H])([H])[H])C(O[H])=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H20O7/c1-4-5-14-7-12-8-17(24)21(3,26)19(15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-10,19,22-23,26H,1-3H3/b5-4+/t19-,21+/m0/s1

InChI Key

SYFXCPIQIAFGIJ-PXODQFSGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus sp.	JEOL database	Yang, S.-W. et al, J. Antibiotics 62, 401 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Salicylic acid or derivatives
Benzoyl
M-cresol
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Toluene
Pyran
Acyloin
Vinylogous acid
Tertiary alcohol
Ketone
Carboxylic acid ester
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.14	ALOGPS
logP	3.26	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.18 m³·mol⁻¹	ChemAxon
Polarizability	39.15 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28286585

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44225039

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang, S.-W. et al. (2009). Yang, S.-W. et al, J. Antibiotics 62, 401 (2009). J. Antibiotics.

Showing NP-Card for Sch 1385568 (NP0039140)

MOL for NP0039140 (Sch 1385568)

3D MOL for NP0039140 (Sch 1385568)

3D SDF for NP0039140 (Sch 1385568)

3D-SDF for NP0039140 (Sch 1385568)

PDB for NP0039140 (Sch 1385568)

3D PDB for NP0039140 (Sch 1385568)

SMILES for NP0039140 (Sch 1385568)

INCHI for NP0039140 (Sch 1385568)

Structure for NP0039140 (Sch 1385568)

3D Structure for NP0039140 (Sch 1385568)