NP-MRD: Showing NP-Card for (3e,5e,7e,9e,11e)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one (NP0262199)

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Record Information

Version

2.0

Created at

2022-09-08 04:52:31 UTC

Updated at

2022-09-08 04:52:31 UTC

NP-MRD ID

NP0262199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,5e,7e,9e,11e)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one

Description

(3Z,5Z,7Z,9Z,11Z)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(propan-2-yl)-14,37-dioxabicyclo[31.3.1]Heptatriaconta-3,5,7,9,11-pentaen-13-one belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (3e,5e,7e,9e,11e)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one is found in Streptomyces fradiae. Based on a literature review very few articles have been published on (3Z,5Z,7Z,9Z,11Z)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(propan-2-yl)-14,37-dioxabicyclo[31.3.1]Heptatriaconta-3,5,7,9,11-pentaen-13-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108003D          

118119  0  0  0  0            999 V2000
    3.6234   -6.1861    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -4.9666   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2365   -4.8527   -1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -4.5895   -2.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -5.4187   -2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440   -6.3172   -1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -5.8549   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193   -4.9880   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -3.8391   -1.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -2.7592   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -2.1541   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -2.6815    0.8588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6190   -2.2279    0.8721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4620   -3.3073    1.5116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8317   -3.4026    0.8959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9468   -4.3875   -0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382   -2.1070    0.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3125   -1.3100   -0.3963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7253   -1.1970   -1.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840    0.1033    0.1746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3670    0.9695   -0.4309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6255    0.4048   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263    2.3009    0.2804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5770    3.4363   -0.6846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9057    3.4620   -1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117    4.7501   -0.0309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9039    5.2894   -0.5292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9873    6.6033   -0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    5.2293    0.5179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4876    5.3445   -0.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8665    6.5702    0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    4.2672    0.2553 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8086    4.5524   -0.4175 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6787    5.5362   -1.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    4.9941    0.6100 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2275    4.8645   -0.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9386    6.0573    0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    3.7823    0.6849 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6443    2.8436   -0.3314 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8149    3.3951   -0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482    1.5451    0.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7056    0.6988    0.4312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9560   -0.7104   -0.1163 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0859   -0.8640   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -1.7800    0.9008 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9450   -2.4637    1.3124 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8472   -1.3744    1.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247   -3.0127    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -2.5837    0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -3.9208    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -4.3897    1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -1.8765   -0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -6.0386    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -6.9866    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965   -6.5805   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -4.9816   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -3.6328   -3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621   -5.4018   -3.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -7.4335   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -6.1720    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   -5.2485   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -3.7448   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -2.3930   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -1.2658   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -2.2714    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -3.7760    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -1.3108    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -4.2770    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -3.1557    2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298   -3.6932    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6727   -4.1314   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217   -2.3564   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687   -1.5179    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6793   -1.3854   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    0.0170    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    0.5796   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953    1.0415   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3208    1.1018   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688    2.4390    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1273    2.3671    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605    3.2633   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043    4.3812   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9949    5.5165   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239    4.5960    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657    4.6635   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597    7.1676   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651    6.0908    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    4.3184    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    5.2311   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    7.2434    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    3.2819   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    4.2505    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    3.6514   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007    6.3411   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    6.0562    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    4.3384    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    4.5909   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    6.0327   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347    3.2441    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    4.2310    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    2.6437   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    3.9917   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157    1.8190    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401    0.9745   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    1.1771   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    0.5640    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123   -0.7104   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -0.2918   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -0.4998   -2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.9478   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -1.2267    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087   -3.2098    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5559   -1.8640    2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889   -0.9188    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640   -0.6522    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047   -2.8417   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993   -4.1106    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7791   -2.6552    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 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
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 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
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 18 52  1  0  0  0  0
 50  2  1  0  0  0  0
 52 13  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  3 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  0  0  0  0
  6 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 13 67  1  1  0  0  0
 14 68  1  0  0  0  0
 14 69  1  0  0  0  0
 15 70  1  1  0  0  0
 16 71  1  0  0  0  0
 17 72  1  0  0  0  0
 17 73  1  0  0  0  0
 19 74  1  0  0  0  0
 20 75  1  0  0  0  0
 20 76  1  0  0  0  0
 21 77  1  6  0  0  0
 22 78  1  0  0  0  0
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 24 81  1  6  0  0  0
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 27 85  1  6  0  0  0
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 38100  1  0  0  0  0
 39101  1  6  0  0  0
 40102  1  0  0  0  0
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 47114  1  0  0  0  0
 47115  1  0  0  0  0
 48116  1  0  0  0  0
 48117  1  0  0  0  0
 48118  1  0  0  0  0
M  END

     RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
    3.6234   -6.1861    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -4.9666   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2365   -4.8527   -1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -4.5895   -2.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -5.4187   -2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440   -6.3172   -1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -5.8549   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193   -4.9880   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -3.8391   -1.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -2.7592   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -2.1541   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -2.6815    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108003D          

118119  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0262199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]2([H])O[C@@](O[H])(C1([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H66O12/c1-26(2)38-27(3)15-16-29(41)17-30(42)18-31(43)19-32(44)20-33(45)21-34(46)22-35(47)24-40(50)25-36(48)23-37(52-40)14-12-10-8-6-5-7-9-11-13-28(4)39(49)51-38/h5-13,26-27,29-38,41-48,50H,14-25H2,1-4H3/b7-5-,8-6-,11-9-,12-10-,28-13-/t27-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38-,40+/m0/s1

> <INCHI_KEY>
HBOLDVSXCKYZJZ-SEKULELKSA-N

> <FORMULA>
C40H66O12

> <MOLECULAR_WEIGHT>
738.956

> <EXACT_MASS>
738.455427565

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
81.0230051697159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3Z,5Z,7Z,9Z,11Z,15S,16S,19S,21S,23S,25S,27S,29S,31S,33R,35S)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(propan-2-yl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.6496186493333356

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.254936327615987

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.892141869686489

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7576128886134734

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
204.17450000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3Z,5Z,7Z,9Z,11Z,15S,16S,19S,21S,23S,25S,27S,29S,31S,33R,35S)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
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    1.5053   -4.3897    1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
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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       3.623  -6.186   0.497  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.077  -4.967  -0.186  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.236  -4.853  -1.495  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.187  -4.590  -2.465  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.175  -5.419  -2.744  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.544  -6.317  -1.817  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.280  -5.855  -0.890  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.419  -4.988  -1.137  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.367  -3.839  -1.791  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.467  -2.759  -1.445  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.409  -2.154  -0.274  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.200  -2.682   0.859  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.619  -2.228   0.872  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.462  -3.307   1.512  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.832  -3.403   0.896  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.947  -4.388  -0.059  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.338  -2.107   0.349  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.313  -1.310  -0.396  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.725  -1.197  -1.723  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.284   0.103   0.175  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.367   0.970  -0.431  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.625   0.405  -0.175  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.326   2.301   0.280  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.577   3.436  -0.685  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.906   3.462  -1.042  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.212   4.750  -0.031  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.904   5.289  -0.529  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.987   6.603  -0.972  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.813   5.229   0.518  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.488   5.345  -0.176  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.867   6.570   0.036  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.512   4.267   0.255  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.809   4.552  -0.418  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.679   5.536  -1.405  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.842   4.994   0.610  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.228   4.864  -0.007  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.939   6.057   0.062  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.003   3.782   0.685  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.644   2.844  -0.331  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.815   3.395  -0.844  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.948   1.545   0.410  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.706   0.699   0.431  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.956  -0.710  -0.116  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.086  -0.864  -1.344  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.670  -1.780   0.901  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.945  -2.464   1.312  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.847  -1.374   1.919  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.725  -3.013   0.132  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.624  -2.584   0.515  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.388  -3.921   0.602  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.505  -4.390   1.419  0.00  0.00           O+0
HETATM   52  O   UNK     0      -3.055  -1.877  -0.392  0.00  0.00           O+0
HETATM   53  H   UNK     0       3.902  -6.039   1.536  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.854  -6.987   0.486  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.497  -6.580  -0.096  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.304  -4.982  -1.821  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.284  -3.633  -3.021  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.862  -5.402  -3.821  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.737  -7.434  -1.896  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.101  -6.172   0.130  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.438  -5.248  -0.785  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.070  -3.745  -2.647  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.212  -2.393  -2.205  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.224  -1.266  -0.150  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.726  -2.271   1.803  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.138  -3.776   0.981  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.752  -1.311   1.517  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.950  -4.277   1.349  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.498  -3.156   2.609  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.530  -3.693   1.735  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.673  -4.131  -0.680  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.222  -2.356  -0.307  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.769  -1.518   1.187  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.679  -1.385  -1.853  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.423   0.017   1.279  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.311   0.580  -0.041  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.195   1.042  -1.512  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.321   1.102  -0.273  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.369   2.439   0.813  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.127   2.367   1.063  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.960   3.263  -1.603  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.204   4.381  -1.290  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.995   5.516  -0.258  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.224   4.596   1.054  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.566   4.664  -1.386  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.360   7.168  -0.261  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.965   6.091   1.205  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.864   4.318   1.129  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.599   5.231  -1.283  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.574   7.243   0.158  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.927   3.282  -0.046  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.374   4.250   1.351  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.196   3.651  -0.901  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.201   6.341  -1.156  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.650   6.056   0.864  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.744   4.338   1.507  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.138   4.591  -1.084  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.617   6.033  -0.672  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.335   3.244   1.371  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.846   4.231   1.282  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.954   2.644  -1.164  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.234   3.992  -0.153  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.316   1.819   1.420  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.740   0.975  -0.121  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.839   1.177  -0.045  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.437   0.564   1.520  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.012  -0.710  -0.452  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.145  -0.292  -1.200  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.662  -0.500  -2.217  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.835  -1.948  -1.409  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.326  -1.227   1.829  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.809  -3.210   2.100  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.556  -1.864   2.650  0.00  0.00           H+0
HETATM  114  H   UNK     0       6.489  -0.919   1.150  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.264  -0.652   2.501  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.205  -2.842  -0.825  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.799  -4.111   0.275  0.00  0.00           H+0
HETATM  118  H   UNK     0       6.779  -2.655   0.113  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   50                                                  
CONECT    3    2    4   56                                                  
CONECT    4    3    5   57                                                  
CONECT    5    4    6   58                                                  
CONECT    6    5    7   59                                                  
CONECT    7    6    8   60                                                  
CONECT    8    7    9   61                                                  
CONECT    9    8   10   62                                                  
CONECT   10    9   11   63                                                  
CONECT   11   10   12   64                                                  
CONECT   12   11   13   65   66                                             
CONECT   13   12   14   52   67                                             
CONECT   14   13   15   68   69                                             
CONECT   15   14   16   17   70                                             
CONECT   16   15   71                                                       
CONECT   17   15   18   72   73                                             
CONECT   18   17   19   20   52                                             
CONECT   19   18   74                                                       
CONECT   20   18   21   75   76                                             
CONECT   21   20   22   23   77                                             
CONECT   22   21   78                                                       
CONECT   23   21   24   79   80                                             
CONECT   24   23   25   26   81                                             
CONECT   25   24   82                                                       
CONECT   26   24   27   83   84                                             
CONECT   27   26   28   29   85                                             
CONECT   28   27   86                                                       
CONECT   29   27   30   87   88                                             
CONECT   30   29   31   32   89                                             
CONECT   31   30   90                                                       
CONECT   32   30   33   91   92                                             
CONECT   33   32   34   35   93                                             
CONECT   34   33   94                                                       
CONECT   35   33   36   95   96                                             
CONECT   36   35   37   38   97                                             
CONECT   37   36   98                                                       
CONECT   38   36   39   99  100                                             
CONECT   39   38   40   41  101                                             
CONECT   40   39  102                                                       
CONECT   41   39   42  103  104                                             
CONECT   42   41   43  105  106                                             
CONECT   43   42   44   45  107                                             
CONECT   44   43  108  109  110                                             
CONECT   45   43   46   49  111                                             
CONECT   46   45   47   48  112                                             
CONECT   47   46  113  114  115                                             
CONECT   48   46  116  117  118                                             
CONECT   49   45   50                                                       
CONECT   50   49   51    2                                                  
CONECT   51   50                                                            
CONECT   52   18   13                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   43                                                            
CONECT  108   44                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   48                                                            
CONECT  118   48                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  238    0
END

RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
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 35 96  1  0
 36 97  1  6
 37 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  6
 40102  1  0
 41103  1  0
 41104  1  0
 42105  1  0
 42106  1  0
 43107  1  6
 44108  1  0
 44109  1  0
 44110  1  0
 45111  1  1
 46112  1  1
 47113  1  0
 47114  1  0
 47115  1  0
 48116  1  0
 48117  1  0
 48118  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₆O₁₂

Average Mass

738.9560 Da

Monoisotopic Mass

738.45543 Da

IUPAC Name

(1R,3Z,5Z,7Z,9Z,11Z,15S,16S,19S,21S,23S,25S,27S,29S,31S,33R,35S)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(propan-2-yl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one

Traditional Name

(1R,3Z,5Z,7Z,9Z,11Z,15S,16S,19S,21S,23S,25S,27S,29S,31S,33R,35S)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]2([H])O[C@@](O[H])(C1([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H66O12/c1-26(2)38-27(3)15-16-29(41)17-30(42)18-31(43)19-32(44)20-33(45)21-34(46)22-35(47)24-40(50)25-36(48)23-37(52-40)14-12-10-8-6-5-7-9-11-13-28(4)39(49)51-38/h5-13,26-27,29-38,41-48,50H,14-25H2,1-4H3/b7-5-,8-6-,11-9-,12-10-,28-13-/t27-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38-,40+/m0/s1

InChI Key

HBOLDVSXCKYZJZ-SEKULELKSA-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
Streptomyces fradiae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.24	ALOGPS
logP	1.65	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	217.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	204.17 m³·mol⁻¹	ChemAxon
Polarizability	81.02 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e,5e,7e,9e,11e)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one (NP0262199)

MOL for NP0262199 ((3e,5e,7e,9e,11e)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one)

3D MOL for NP0262199 ((3e,5e,7e,9e,11e)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one)

3D SDF for NP0262199 ((3e,5e,7e,9e,11e)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one)

3D-SDF for NP0262199 ((3e,5e,7e,9e,11e)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one)

PDB for NP0262199 ((3e,5e,7e,9e,11e)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one)

3D PDB for NP0262199 ((3e,5e,7e,9e,11e)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one)

SMILES for NP0262199 ((3e,5e,7e,9e,11e)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one)

INCHI for NP0262199 ((3e,5e,7e,9e,11e)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one)

Structure for NP0262199 ((3e,5e,7e,9e,11e)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one)

3D Structure for NP0262199 ((3e,5e,7e,9e,11e)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11-pentaen-13-one)