NP-MRD: Showing NP-Card for (5r,6r,6as,7r,8r,8as,9s,10r,11s)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4r,5s)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate (NP0152385)

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Record Information

Version

2.0

Created at

2022-09-02 08:51:11 UTC

Updated at

2022-09-02 08:51:12 UTC

NP-MRD ID

NP0152385

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5r,6r,6as,7r,8r,8as,9s,10r,11s)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4r,5s)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate

Description

DYSOXYLUMOLIDE B belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on DYSOXYLUMOLIDE B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022210512D          

 51 55  0  0  1  0            999 V2000
    0.6659   -5.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -4.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -5.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154   -3.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -3.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -4.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -2.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -1.8762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0529   -1.9480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0860   -2.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -1.2722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0715   -0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470    0.2061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3100    1.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -0.0626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6408    0.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -0.8874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6713   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334   -1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -2.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -1.1285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    0.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    1.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -1.2055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7071   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -2.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874   -0.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -1.5542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8467   -2.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -2.2775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1645   -2.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -3.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234   -4.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -3.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -2.2954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3707   -2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326   -1.4282    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 19 25  1  0  0  0  0
 14 25  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  6  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  1  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  6  0  0  0
M  END

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
   -5.8073    2.3026    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835    2.8269    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894    4.2127   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725    2.0170   -1.0759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7384    1.8649   -1.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    0.8592   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -0.0937   -1.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    0.7195   -0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -0.3172   -0.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3849    0.2739   -0.2768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5180    0.8579   -1.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -0.6444   -0.0467 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3300   -2.0514    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -2.3767    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -3.6852    0.8895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0492   -4.2675   -0.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784   -3.3449    1.7512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6798   -4.3091    1.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -2.0172    1.0961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2229   -1.4899    1.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222   -1.0629    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1989   -0.7163    2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131   -0.9198    3.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335   -1.3790    3.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -1.2870    1.0582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5251   -0.7551    2.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -3.3962   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -3.6046    0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -3.0923    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -3.6157    1.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -2.0865   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -0.7322    0.0877 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2566    0.2352    0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    0.9306    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605    0.6012    2.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911    1.9376    1.1090 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2248    2.1921   -0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780    3.1691    1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    3.7063    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003    2.7594    3.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -0.2896   -0.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0756    1.2481   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -0.1102   -2.1244 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6157    0.1925   -2.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    0.1304   -4.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    1.0847   -4.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621   -1.0731   -4.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097   -1.8985   -3.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   -0.9159   -3.1467 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0349   -0.0573   -4.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -1.7104   -2.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481    1.8976    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4922    3.1291    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4447    1.5243    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968    2.9845    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7190    1.1641   -2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4789   -3.2131    2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2272   -0.3324    2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -1.6137    4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6360   -0.1225    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -0.0930    2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9544   -2.5472   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0855    3.1644   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    3.9523    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    3.6759    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0179    4.7700    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0222   -2.5554   -3.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896   -2.4604   -4.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    0.9942   -4.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -0.4877   -5.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651    0.0183   -4.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -2.0350   -3.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 32 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
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 41 12  1  0
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 50100  1  0
 51101  1  0
 15 65  1  1
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 19 69  1  6
 24 72  1  0
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 21 70  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
M  END


  Mrv1652309022210512D          

 51 55  0  0  1  0            999 V2000
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   -1.9687   -4.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2470    0.2061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3100    1.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4368   -2.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -1.1285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    0.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    1.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -1.2055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7071   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -2.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874   -0.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -1.5542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8467   -2.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -2.2775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1645   -2.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -3.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234   -4.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -3.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -2.2954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3707   -2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326   -1.4282    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 19 25  1  0  0  0  0
 14 25  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  6  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  1  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0152385

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(O)C(=O)O[C@H]1[C@H](O)[C@H]2C(COC(=O)C[C@@H](OC(=O)C(O)C(C)C)[C@@]2(C)[C@H]2CC(=O)OC[C@@]2(C)O)=C2[C@H](O)[C@H](O)[C@@H](C3=COC=C3)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O15/c1-15(2)26(39)32(44)50-20-11-22(38)48-13-18-24-29(42)28(41)23(17-8-9-47-12-17)36(24,7)31(51-33(45)27(40)16(3)4)30(43)25(18)35(20,6)19-10-21(37)49-14-34(19,5)46/h8-9,12,15-16,19-20,23,25-31,39-43,46H,10-11,13-14H2,1-7H3/t19-,20+,23+,25+,26?,27?,28+,29-,30+,31-,34+,35+,36-/m0/s1

> <INCHI_KEY>
OSFKSHHBTMTSNU-KPXQBTEXSA-N

> <FORMULA>
C36H50O15

> <MOLECULAR_WEIGHT>
722.781

> <EXACT_MASS>
722.31497091

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.29607285613818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6R,6aS,7R,8R,8aS,9R,10R,11S)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4R,5S)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1H,3H,4H,5H,6H,6aH,7H,8H,8aH,9H,10H,11H-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
-0.36580925799999914

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.66821848241488

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.140371867552707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.878443365042434

> <JCHEM_POLAR_SURFACE_AREA>
239.71999999999994

> <JCHEM_REFRACTIVITY>
173.61340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6R,6aS,7R,8R,8aS,9R,10R,11S)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4R,5S)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1H,4H,5H,6aH,7H,8H,9H,10H,11H-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       1.243  -9.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.368  -9.032   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.103 -10.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.575  -7.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.522  -6.354   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.773  -6.783   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.675  -8.114   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.586  -5.047   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.633  -3.502   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.099  -3.636   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.161  -5.218   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.784  -2.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.133  -0.979   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.401  -0.845   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.328   0.385   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.445   1.991   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.784  -0.117   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.930   1.009   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.757  -1.657   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.986  -2.583   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.459  -2.133   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.342  -3.395   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.415  -4.625   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.959  -4.123   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.284  -2.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.714  -3.039   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.660   0.468   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.056   1.119   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.503   0.593   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.871   2.207   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.549  -0.619   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.627  -2.250   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.053  -3.462   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.670  -2.847   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.777  -4.296   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.796  -1.065   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.377  -0.596   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.329   0.188   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.608  -0.456   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.199   1.610   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.232  -2.901   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.580  -4.507   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.973  -4.251   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.174  -5.568   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.915  -6.918   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.470  -8.546   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.454  -6.951   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.253  -5.635   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.512  -4.285   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.292  -4.172   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.541  -2.666   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   41                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
CONECT   25   19   14    9   26                                             
CONECT   26   25                                                            
CONECT   27   13   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   32   12   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   43   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₀O₁₅

Average Mass

722.7810 Da

Monoisotopic Mass

722.31497 Da

IUPAC Name

(5R,6R,6aS,7R,8R,8aS,9R,10R,11S)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4R,5S)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1H,3H,4H,5H,6H,6aH,7H,8H,8aH,9H,10H,11H-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate

Traditional Name

(5R,6R,6aS,7R,8R,8aS,9R,10R,11S)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4R,5S)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1H,4H,5H,6aH,7H,8H,9H,10H,11H-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)C(O)C(=O)O[C@H]1[C@H](O)[C@H]2C(COC(=O)C[C@@H](OC(=O)C(O)C(C)C)[C@@]2(C)[C@H]2CC(=O)OC[C@@]2(C)O)=C2[C@H](O)[C@H](O)[C@@H](C3=COC=C3)[C@]12C

InChI Identifier

InChI=1S/C36H50O15/c1-15(2)26(39)32(44)50-20-11-22(38)48-13-18-24-29(42)28(41)23(17-8-9-47-12-17)36(24,7)31(51-33(45)27(40)16(3)4)30(43)25(18)35(20,6)19-10-21(37)49-14-34(19,5)46/h8-9,12,15-16,19-20,23,25-31,39-43,46H,10-11,13-14H2,1-7H3/t19-,20+,23+,25+,26?,27?,28+,29-,30+,31-,34+,35+,36-/m0/s1

InChI Key

OSFKSHHBTMTSNU-KPXQBTEXSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Oxocin
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Fatty acyl
Oxane
Heteroaromatic compound
Cyclic alcohol
Tertiary alcohol
Furan
Carboxylic acid ester
Secondary alcohol
Lactone
Oxacycle
Organoheterocyclic compound
Polyol
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
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	1.26	ALOGPS
logP	-0.37	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	239.72 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.61 m³·mol⁻¹	ChemAxon
Polarizability	72.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

9138840

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10963628

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5r,6r,6as,7r,8r,8as,9s,10r,11s)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4r,5s)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate (NP0152385)

MOL for NP0152385 ((5r,6r,6as,7r,8r,8as,9s,10r,11s)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4r,5s)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

3D MOL for NP0152385 ((5r,6r,6as,7r,8r,8as,9s,10r,11s)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4r,5s)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

3D SDF for NP0152385 ((5r,6r,6as,7r,8r,8as,9s,10r,11s)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4r,5s)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

3D-SDF for NP0152385 ((5r,6r,6as,7r,8r,8as,9s,10r,11s)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4r,5s)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

PDB for NP0152385 ((5r,6r,6as,7r,8r,8as,9s,10r,11s)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4r,5s)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

3D PDB for NP0152385 ((5r,6r,6as,7r,8r,8as,9s,10r,11s)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4r,5s)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

SMILES for NP0152385 ((5r,6r,6as,7r,8r,8as,9s,10r,11s)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4r,5s)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

INCHI for NP0152385 ((5r,6r,6as,7r,8r,8as,9s,10r,11s)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4r,5s)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

Structure for NP0152385 ((5r,6r,6as,7r,8r,8as,9s,10r,11s)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4r,5s)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

3D Structure for NP0152385 ((5r,6r,6as,7r,8r,8as,9s,10r,11s)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4r,5s)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)