NP-MRD: Showing NP-Card for Secalonic acid (NP0021665)

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Record Information

Version

2.0

Created at

2021-01-06 06:56:42 UTC

Updated at

2021-07-15 17:36:57 UTC

NP-MRD ID

NP0021665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Secalonic acid

Provided By

NPAtlas

Description

Secalonic acid is found in Aspergillus ochraceus. Secalonic acid was first documented in 1971 (PMID: 5544365). Based on a literature review very few articles have been published on 10a,10'a-dimethyl (5S,5'S,6R,6'R,10aS,10'aS)-1,1',5,5',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[4,4'-bixanthene]-10a,10'a-dicarboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108013D          

 76 81  0  0  0  0            999 V2000
    6.7200    1.0909    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.4716    0.9564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469    0.4786    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741    1.0574    2.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -0.2015    0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1885   -0.0425    0.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -1.0115    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922   -0.6562    1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    0.7147    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    1.7006    2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    3.0292    2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    3.3961    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    4.7060    1.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    2.4404    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    1.1138    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    0.2149    0.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    0.4340   -0.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6836   -0.3176    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9236   -0.2712    0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -1.0640    1.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2885   -1.7569    2.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    1.8262   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    2.7571    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8081    4.0535    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762    2.1387   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283    3.1156   -0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175    1.3161   -1.8767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0998    0.0695   -2.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9697   -0.1069   -3.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -0.1199   -1.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4857   -1.4811   -1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -1.6801    1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -2.9918    1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -3.3515    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -4.6569    1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -2.3441    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -2.5805    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502   -3.8697    0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -1.5896    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8555   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852   -2.8461   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541   -0.9396   -1.4992 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0456    0.3212   -1.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0425    0.6491   -3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    0.4818   -1.1841 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3062    1.8153   -1.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154    2.1881    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    0.7835    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391    0.6630    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    1.3852    2.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    3.7531    2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    5.4647    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1389   -2.1051    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688   -1.1117    3.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586   -2.6015    3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    4.5923   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9151    1.1207   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7366    1.9827   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731   -0.7952   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    0.4229   -3.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -1.1886   -3.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652    0.2510   -4.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    0.3297   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -1.9959   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -1.3839    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -3.7743    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -5.1834    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847   -4.2401   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364   -0.7343   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808   -1.5058   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    1.1620   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176    1.3696   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    1.1080   -3.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -0.2910   -3.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    0.0391   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    2.0928   -1.5686 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
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 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  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 39  5  1  0  0  0  0
 45  5  1  0  0  0  0
 36  7  1  0  0  0  0
 15  9  1  0  0  0  0
 30 17  1  0  0  0  0
 23 14  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 51  1  0  0  0  0
 13 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 24 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  1  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  6  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 35 67  1  0  0  0  0
 38 68  1  0  0  0  0
 42 69  1  0  0  0  0
 42 70  1  0  0  0  0
 43 71  1  1  0  0  0
 44 72  1  0  0  0  0
 44 73  1  0  0  0  0
 44 74  1  0  0  0  0
 45 75  1  6  0  0  0
 46 76  1  0  0  0  0
M  END

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
    6.7200    1.0909    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.4716    0.9564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469    0.4786    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741    1.0574    2.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -0.2015    0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1885   -0.0425    0.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -1.0115    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922   -0.6562    1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    0.7147    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    1.7006    2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    3.0292    2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    3.3961    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    4.7060    1.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    2.4404    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    1.1138    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    0.2149    0.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    0.4340   -0.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6836   -0.3176    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9236   -0.2712    0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -1.0640    1.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2885   -1.7569    2.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    1.8262   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    2.7571    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8081    4.0535    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762    2.1387   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283    3.1156   -0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175    1.3161   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998    0.0695   -2.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9697   -0.1069   -3.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -0.1199   -1.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4857   -1.4811   -1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -1.6801    1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -2.9918    1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -3.3515    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -4.6569    1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -2.3441    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -2.5805    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502   -3.8697    0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -1.5896    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8555   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852   -2.8461   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541   -0.9396   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456    0.3212   -1.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0425    0.6491   -3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    0.4818   -1.1841 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3062    1.8153   -1.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154    2.1881    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    0.7835    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391    0.6630    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    1.3852    2.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    3.7531    2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    5.4647    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1389   -2.1051    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688   -1.1117    3.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586   -2.6015    3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    4.5923   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9151    1.1207   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7366    1.9827   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731   -0.7952   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    0.4229   -3.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -1.1886   -3.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652    0.2510   -4.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    0.3297   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -1.9959   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -1.3839    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -3.7743    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -5.1834    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847   -4.2401   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364   -0.7343   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808   -1.5058   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    1.1620   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176    1.3696   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    1.1080   -3.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -0.2910   -3.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    0.0391   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    2.0928   -1.5686 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
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 39  5  1  0
 45  5  1  0
 36  7  1  0
 15  9  1  0
 30 17  1  0
 23 14  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 10 50  1  0
 11 51  1  0
 13 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  1
 29 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  6
 31 64  1  0
 32 65  1  0
 33 66  1  0
 35 67  1  0
 38 68  1  0
 42 69  1  0
 42 70  1  0
 43 71  1  1
 44 72  1  0
 44 73  1  0
 44 74  1  0
 45 75  1  6
 46 76  1  0
M  END


  Mrv1652307042108013D          

 76 81  0  0  0  0            999 V2000
    6.7200    1.0909    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.4716    0.9564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469    0.4786    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741    1.0574    2.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -0.2015    0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1885   -0.0425    0.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -1.0115    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922   -0.6562    1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    0.7147    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    1.7006    2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    3.0292    2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    3.3961    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    4.7060    1.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    2.4404    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    1.1138    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    0.2149    0.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    0.4340   -0.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6836   -0.3176    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9236   -0.2712    0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -1.0640    1.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2885   -1.7569    2.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    1.8262   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    2.7571    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8081    4.0535    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762    2.1387   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283    3.1156   -0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175    1.3161   -1.8767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0998    0.0695   -2.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9697   -0.1069   -3.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -0.1199   -1.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4857   -1.4811   -1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -1.6801    1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -2.9918    1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -3.3515    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -4.6569    1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -2.3441    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -2.5805    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502   -3.8697    0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -1.5896    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8555   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852   -2.8461   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541   -0.9396   -1.4992 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0456    0.3212   -1.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0425    0.6491   -3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    0.4818   -1.1841 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3062    1.8153   -1.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154    2.1881    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    0.7835    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391    0.6630    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    1.3852    2.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    3.7531    2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    5.4647    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1389   -2.1051    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688   -1.1117    3.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586   -2.6015    3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    4.5923   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9151    1.1207   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7366    1.9827   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731   -0.7952   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    0.4229   -3.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -1.1886   -3.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652    0.2510   -4.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    0.3297   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -1.9959   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -1.3839    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -3.7743    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -5.1834    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847   -4.2401   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364   -0.7343   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808   -1.5058   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    1.1620   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176    1.3696   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    1.1080   -3.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -0.2910   -3.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    0.0391   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    2.0928   -1.5686 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
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 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  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 39  5  1  0  0  0  0
 45  5  1  0  0  0  0
 36  7  1  0  0  0  0
 15  9  1  0  0  0  0
 30 17  1  0  0  0  0
 23 14  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 51  1  0  0  0  0
 13 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 24 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  1  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  6  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 35 67  1  0  0  0  0
 38 68  1  0  0  0  0
 42 69  1  0  0  0  0
 42 70  1  0  0  0  0
 43 71  1  1  0  0  0
 44 72  1  0  0  0  0
 44 73  1  0  0  0  0
 44 74  1  0  0  0  0
 45 75  1  6  0  0  0
 46 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C2=C1C(O[H])=C1C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]1(O2)C(=O)OC([H])([H])[H])C1=C2O[C@@]3(C(=O)OC([H])([H])[H])C(=C(O[H])C2=C(O[H])C([H])=C1[H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-11-9-17(35)21-23(37)19-15(33)7-5-13(25(19)45-31(21,27(11)39)29(41)43-3)14-6-8-16(34)20-24(38)22-18(36)10-12(2)28(40)32(22,30(42)44-4)46-26(14)20/h5-8,11-12,27-28,33-34,37-40H,9-10H2,1-4H3/t11-,12-,27+,28+,31+,32+/m1/s1

> <INCHI_KEY>
KJWBDLZJSUSOLZ-ZKHWAINJSA-N

> <FORMULA>
C32H30O14

> <MOLECULAR_WEIGHT>
638.578

> <EXACT_MASS>
638.163555646

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
62.23658386673649

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10a,10'a-dimethyl (5S,5'S,6R,6'R,10aS,10'aS)-1,1',5,5',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[4,4'-bixanthene]-10a,10'a-dicarboxylate

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.1894138046666674

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.420256398065398

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.761795487751026

> <JCHEM_PKA_STRONGEST_BASIC>
-3.494165741775019

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999996

> <JCHEM_REFRACTIVITY>
156.50020000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10a,10'a-dimethyl (5S,5'S,6R,6'R,10aS,10'aS)-1,1',5,5',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H-[4,4'-bixanthene]-10a,10'a-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
    6.7200    1.0909    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.4716    0.9564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469    0.4786    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741    1.0574    2.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -0.2015    0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1885   -0.0425    0.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -1.0115    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922   -0.6562    1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    0.7147    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    1.7006    2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    3.0292    2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    3.3961    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    4.7060    1.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    2.4404    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    1.1138    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    0.2149    0.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    0.4340   -0.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6836   -0.3176    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9236   -0.2712    0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -1.0640    1.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2885   -1.7569    2.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    1.8262   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    2.7571    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8081    4.0535    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762    2.1387   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283    3.1156   -0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175    1.3161   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998    0.0695   -2.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9697   -0.1069   -3.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -0.1199   -1.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4857   -1.4811   -1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -1.6801    1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -2.9918    1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -3.3515    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -4.6569    1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -2.3441    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -2.5805    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502   -3.8697    0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -1.5896    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8555   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852   -2.8461   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541   -0.9396   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456    0.3212   -1.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0425    0.6491   -3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    0.4818   -1.1841 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3062    1.8153   -1.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154    2.1881    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    0.7835    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391    0.6630    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    1.3852    2.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    3.7531    2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    5.4647    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1389   -2.1051    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688   -1.1117    3.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586   -2.6015    3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    4.5923   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9151    1.1207   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7366    1.9827   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731   -0.7952   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    0.4229   -3.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -1.1886   -3.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652    0.2510   -4.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    0.3297   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -1.9959   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -1.3839    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -3.7743    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -5.1834    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847   -4.2401   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364   -0.7343   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808   -1.5058   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    1.1620   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176    1.3696   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    1.1080   -3.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -0.2910   -3.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    0.0391   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    2.0928   -1.5686 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
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 39  5  1  0
 45  5  1  0
 36  7  1  0
 15  9  1  0
 30 17  1  0
 23 14  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 10 50  1  0
 11 51  1  0
 13 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  1
 29 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  6
 31 64  1  0
 32 65  1  0
 33 66  1  0
 35 67  1  0
 38 68  1  0
 42 69  1  0
 42 70  1  0
 43 71  1  1
 44 72  1  0
 44 73  1  0
 44 74  1  0
 45 75  1  6
 46 76  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.720   1.091   1.846  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.801   0.472   0.956  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.447   0.479   1.139  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.974   1.057   2.138  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.484  -0.202   0.157  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.188  -0.043   0.581  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.361  -1.012   1.009  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.092  -0.656   1.455  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.392   0.715   1.492  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.375   1.701   2.072  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.042   3.029   2.136  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.260   3.396   1.606  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.730   4.706   1.639  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.057   2.440   1.016  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.620   1.114   0.964  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.426   0.215   0.378  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.669   0.434  -0.144  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.684  -0.318   0.708  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.924  -0.271   0.412  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.336  -1.064   1.808  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.289  -1.757   2.592  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.094   1.826  -0.097  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.358   2.757   0.443  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.808   4.053   0.474  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.376   2.139  -0.745  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.028   3.116  -0.279  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.817   1.316  -1.877  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.100   0.070  -2.160  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.970  -0.107  -3.675  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.741  -0.120  -1.557  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.486  -1.481  -1.466  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.722  -1.680   1.881  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.309  -2.992   1.869  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.976  -3.352   1.417  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.367  -4.657   1.413  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.801  -2.344   0.988  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.152  -2.580   0.499  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.650  -3.870   0.437  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.912  -1.590   0.113  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.245  -1.855  -0.465  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.885  -2.846  -0.057  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.754  -0.940  -1.499  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.046   0.321  -1.726  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.043   0.649  -3.228  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.661   0.482  -1.184  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.306   1.815  -1.010  0.00  0.00           O+0
HETATM   47  H   UNK     0       6.715   2.188   1.733  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.452   0.784   2.900  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.739   0.663   1.682  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.322   1.385   2.485  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.594   3.753   2.599  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.196   5.465   2.059  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.139  -2.105   1.966  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.669  -1.112   3.417  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.759  -2.602   3.083  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.874   4.592  -0.400  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.915   1.121  -1.800  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.737   1.983  -2.793  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.773  -0.795  -1.861  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.034   0.423  -3.969  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.765  -1.189  -3.846  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.865   0.251  -4.187  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.937   0.330  -2.159  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.321  -1.996  -1.261  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.708  -1.384   2.234  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.971  -3.774   2.211  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.118  -5.183   1.185  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.985  -4.240  -0.452  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.836  -0.734  -1.260  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.781  -1.506  -2.478  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.648   1.162  -1.263  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.818   1.370  -3.488  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.060   1.108  -3.515  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.116  -0.291  -3.824  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.941   0.039  -1.896  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.534   2.093  -1.569  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   39   45                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   36                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   50                                                  
CONECT   11   10   12   51                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   52                                                       
CONECT   14   12   15   23                                                  
CONECT   15   14   16    9                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22   30                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   53   54   55                                             
CONECT   22   17   23   25                                                  
CONECT   23   22   24   14                                                  
CONECT   24   23   56                                                       
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   57   58                                             
CONECT   28   27   29   30   59                                             
CONECT   29   28   60   61   62                                             
CONECT   30   28   31   17   63                                             
CONECT   31   30   64                                                       
CONECT   32    8   33   65                                                  
CONECT   33   32   34   66                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   67                                                       
CONECT   36   34   37    7                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   68                                                       
CONECT   39   37   40    5                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   69   70                                             
CONECT   43   42   44   45   71                                             
CONECT   44   43   72   73   74                                             
CONECT   45   43   46    5   75                                             
CONECT   46   45   76                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   24                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   35                                                            
CONECT   68   38                                                            
CONECT   69   42                                                            
CONECT   70   42                                                            
CONECT   71   43                                                            
CONECT   72   44                                                            
CONECT   73   44                                                            
CONECT   74   44                                                            
CONECT   75   45                                                            
CONECT   76   46                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
    6.7200    1.0909    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.4716    0.9564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469    0.4786    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741    1.0574    2.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -0.2015    0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1885   -0.0425    0.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -1.0115    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922   -0.6562    1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    0.7147    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    1.7006    2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    3.0292    2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    3.3961    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    4.7060    1.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    2.4404    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    1.1138    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    0.2149    0.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    0.4340   -0.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6836   -0.3176    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9236   -0.2712    0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -1.0640    1.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2885   -1.7569    2.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    1.8262   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    2.7571    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8081    4.0535    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762    2.1387   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283    3.1156   -0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175    1.3161   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998    0.0695   -2.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9697   -0.1069   -3.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -0.1199   -1.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4857   -1.4811   -1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -1.6801    1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -2.9918    1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -3.3515    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -4.6569    1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -2.3441    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -2.5805    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502   -3.8697    0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -1.5896    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8555   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852   -2.8461   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541   -0.9396   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456    0.3212   -1.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0425    0.6491   -3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    0.4818   -1.1841 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3062    1.8153   -1.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154    2.1881    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    0.7835    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391    0.6630    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    1.3852    2.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    3.7531    2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    5.4647    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1389   -2.1051    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688   -1.1117    3.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586   -2.6015    3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    4.5923   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9151    1.1207   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7366    1.9827   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731   -0.7952   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    0.4229   -3.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -1.1886   -3.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652    0.2510   -4.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    0.3297   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -1.9959   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -1.3839    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -3.7743    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -5.1834    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847   -4.2401   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364   -0.7343   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808   -1.5058   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    1.1620   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176    1.3696   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    1.1080   -3.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -0.2910   -3.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    0.0391   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    2.0928   -1.5686 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
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 39  5  1  0
 45  5  1  0
 36  7  1  0
 15  9  1  0
 30 17  1  0
 23 14  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 10 50  1  0
 11 51  1  0
 13 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  1
 29 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  6
 31 64  1  0
 32 65  1  0
 33 66  1  0
 35 67  1  0
 38 68  1  0
 42 69  1  0
 42 70  1  0
 43 71  1  1
 44 72  1  0
 44 73  1  0
 44 74  1  0
 45 75  1  6
 46 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
10a,10'a-Dimethyl (5S,5's,6R,6'r,10as,10'as)-1,1',5,5',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10ah,10'ah-[4,4'-bixanthene]-10a,10'a-dicarboxylic acid	Generator

Chemical Formula

C₃₂H₃₀O₁₄

Average Mass

638.5780 Da

Monoisotopic Mass

638.16356 Da

IUPAC Name

10a,10'a-dimethyl (5S,5'S,6R,6'R,10aS,10'aS)-1,1',5,5',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[4,4'-bixanthene]-10a,10'a-dicarboxylate

Traditional Name

10a,10'a-dimethyl (5S,5'S,6R,6'R,10aS,10'aS)-1,1',5,5',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H-[4,4'-bixanthene]-10a,10'a-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12OC3=C(C=CC(O)=C3C(O)=C1C(=O)C[C@@H](C)[C@@H]2O)C1=C2O[C@@]3([C@@H](O)[C@H](C)CC(=O)C3=C(O)C2=C(O)C=C1)C(=O)OC

InChI Identifier

InChI=1S/C32H30O14/c1-11-9-17(35)21-23(37)19-15(33)7-5-13(25(19)45-31(21,27(11)39)29(41)43-3)14-6-8-16(34)20-24(38)22-18(36)10-12(2)28(40)32(22,30(42)44-4)46-26(14)20/h5-8,11-12,27-28,33-34,37-40H,9-10H2,1-4H3/t11-,12-,27+,28+,31+,32+/m1/s1

InChI Key

KJWBDLZJSUSOLZ-ZKHWAINJSA-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
Aspergillus ochraceus	NPAtlas	5544365

Chemical Taxonomy

Classification

Not classified

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	1.49	ALOGPS
logP	1.19	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.76	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.58 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	156.5 m³·mol⁻¹	ChemAxon
Polarizability	62.24 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012285

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437731

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12309482

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yamazaki M, Maebayashi Y, Miyaki K: The isolation of secalonic acid A from Aspergillus ochraceus cultured on rice. Chem Pharm Bull (Tokyo). 1971 Jan;19(1):199-201. doi: 10.1248/cpb.19.199. [PubMed:5544365 ]

Showing NP-Card for Secalonic acid (NP0021665)

MOL for NP0021665 (Secalonic acid)

3D MOL for NP0021665 (Secalonic acid)

3D SDF for NP0021665 (Secalonic acid)

3D-SDF for NP0021665 (Secalonic acid)

PDB for NP0021665 (Secalonic acid)

3D PDB for NP0021665 (Secalonic acid)

SMILES for NP0021665 (Secalonic acid)

INCHI for NP0021665 (Secalonic acid)

Structure for NP0021665 (Secalonic acid)

3D Structure for NP0021665 (Secalonic acid)