NP-MRD: Showing NP-Card for 13-Desmethylspirolide C (NP0075993)

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Record Information

Version

2.0

Created at

2022-04-28 21:11:03 UTC

Updated at

2022-04-28 21:11:03 UTC

NP-MRD ID

NP0075993

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-Desmethylspirolide C

Description

(5S)-5-[(1S,4S,7R,9R,10Z,12S,17R,19R,20S,29S,32S)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]Pentatriaconta-10,13,22-trien-14-yl]-3-methyl-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. 13-Desmethylspirolide C is found in Alexandrium ostenfeldii. Based on a literature review very few articles have been published on (5S)-5-[(1S,4S,7R,9R,10Z,12S,17R,19R,20S,29S,32S)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]Pentatriaconta-10,13,22-trien-14-yl]-3-methyl-2,5-dihydrofuran-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223112D          

 50 56  0  0  1  0            999 V2000
   11.1497    2.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4916    3.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0398    3.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1906    3.7831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6710    3.1133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3388    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9033    3.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8666    2.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0821    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4275    1.2812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6911    1.6493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7302    2.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983    0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711    2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    3.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9797    2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    3.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7100    3.8660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3298    4.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    5.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    5.0541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6797    5.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4401    6.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    5.6382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8623    5.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7055    5.6785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4366    5.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8778    4.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    5.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9489    6.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329    4.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364    4.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536    3.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    2.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    3.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4270    4.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3147    3.1577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7522    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5526    3.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1848    4.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8447    2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3092    2.3966    0.0000 C   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 11 13  1  6  0  0  0
 10 14  1  1  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
  4 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  1  0  0  0
 31 38  1  6  0  0  0
 28 38  1  1  0  0  0
 28 39  1  0  0  0  0
 25 39  1  1  0  0  0
 25 40  1  0  0  0  0
 21 40  1  6  0  0  0
 24 41  1  6  0  0  0
 24 42  1  1  0  0  0
  3 43  1  0  0  0  0
 44  2  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END

     RDKit          3D

111117  0  0  0  0  0  0  0  0999 V2000
    3.2786   -4.5650    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -3.4020    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -3.2320    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -3.4465   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -2.2058   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163   -2.4611   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -3.6404   -1.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424   -4.5110   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829   -3.8575   -1.7449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1876   -4.8922   -1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326   -2.7247   -0.8226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9663   -2.4045   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -1.4971   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -1.4285   -0.2134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7300   -1.6040    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -0.3599    2.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181    0.7481    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    1.5406    2.0563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0105    2.5100    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310    3.6639    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5727    4.9594    1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    3.4740    3.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850    4.3639    4.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    2.1602    3.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    0.9142    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    1.9421   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.0380   -0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3995    0.1130   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    1.0397   -2.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    1.4101   -3.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    1.7469   -1.2256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1437    2.0606    0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    3.0681   -1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    3.4331   -1.1968 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0241    4.4759   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    4.1557    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    2.7902    0.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9197    2.7591   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    1.2560   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    0.8307    0.7303 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6051   -0.0820    0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283   -1.3850    0.3070 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4989   -1.5303    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577   -0.8048    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    0.3525    1.6824 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6288    1.4956    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261    0.0492    2.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -2.2589    1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    1.9587    1.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    2.2998   -0.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -5.3607    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682   -4.7221    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -4.0163    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704   -2.2272    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -3.5223   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227   -4.3518   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -1.3904   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -2.0085   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -5.0490   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649   -5.3222   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -3.5161   -2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659   -5.9202   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212   -4.8451   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9033   -4.7372   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984   -3.1507    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4064   -0.6337   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -2.4553    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435   -1.7721    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -0.5119    3.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.1169    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450    0.7705    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004    2.4231    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434    5.1757    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941    4.9316    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8894    5.8198    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    2.0417   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706    1.6642   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454    2.9719   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162   -0.0495    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -0.5279   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931    2.4350   -3.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    1.2928   -3.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367    0.7178   -4.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.1295   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    2.0331    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    3.0021   -2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    3.8801   -1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    3.7790   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    5.4611   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    4.3972    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516    4.0950    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705    4.9157    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330    3.3467   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    3.1080   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288    0.8056   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    1.0444   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -1.7864   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -1.3116   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297   -2.6315    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7984   -1.5070    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2330   -0.4035    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.4375    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3770    1.5432    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    1.3218    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    0.8706    3.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -1.6827    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -2.7202    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 48  1  0
 48 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  1
 45 40  1  0
 40 39  1  6
 39 38  1  0
 37 38  1  6
 37 36  1  0
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 31  1  0
 31 32  1  0
 31 29  1  0
 29 30  1  0
 29 28  2  0
 28 27  1  0
 27 25  1  0
 25 26  1  0
 25 17  2  0
 17 16  1  0
 16 15  1  0
 14 15  1  1
 14 13  1  0
 13 11  1  0
 11 12  1  0
 17 18  1  0
 18 24  1  0
 24 22  1  0
 22 23  2  0
 22 20  1  0
 20 21  1  0
 20 19  2  0
 34 50  1  0
 37 49  1  0
 40 41  1  0
 11  9  1  0
 19 18  1  0
 14  6  1  0
 41 42  1  0
 49 40  1  0
 50 37  1  0
 14 27  1  0
 10 62  1  0
 10 63  1  0
 10 64  1  0
  9 61  1  6
  8 59  1  0
  8 60  1  0
  5 57  1  0
  5 58  1  0
  4 55  1  0
  4 56  1  0
  3 53  1  0
  3 54  1  0
  1 51  1  0
  1 52  1  0
 48110  1  0
 48111  1  0
 42101  1  6
 43102  1  0
 43103  1  0
 44104  1  0
 44105  1  0
 46106  1  0
 46107  1  0
 46108  1  0
 47109  1  0
 39 99  1  0
 39100  1  0
 38 97  1  0
 38 98  1  0
 36 95  1  0
 36 96  1  0
 35 93  1  0
 35 94  1  0
 34 92  1  6
 33 90  1  0
 33 91  1  0
 31 88  1  1
 32 89  1  0
 30 85  1  0
 30 86  1  0
 30 87  1  0
 28 84  1  0
 27 83  1  1
 26 80  1  0
 26 81  1  0
 26 82  1  0
 16 73  1  0
 16 74  1  0
 15 71  1  0
 15 72  1  0
 13 69  1  0
 13 70  1  0
 11 65  1  1
 12 66  1  0
 12 67  1  0
 12 68  1  0
 18 75  1  1
 21 77  1  0
 21 78  1  0
 21 79  1  0
 19 76  1  0
M  END


  Mrv1652304282223112D          

 50 56  0  0  1  0            999 V2000
   11.1497    2.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4916    3.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0398    3.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1906    3.7831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6710    3.1133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3388    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9033    3.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8666    2.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0821    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4275    1.2812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6911    1.6493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7302    2.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983    0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711    2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    3.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9797    2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    3.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7100    3.8660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3298    4.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    5.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    5.0541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6797    5.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4401    6.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    5.6382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8623    5.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7055    5.6785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4366    5.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8778    4.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    5.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9489    6.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329    4.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364    4.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536    3.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    2.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    3.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4270    4.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3147    3.1577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7522    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5526    3.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1848    4.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8447    2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3092    2.3966    0.0000 C   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 11 13  1  6  0  0  0
 10 14  1  1  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
  4 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  1  0  0  0
 31 38  1  6  0  0  0
 28 38  1  1  0  0  0
 28 39  1  0  0  0  0
 25 39  1  1  0  0  0
 25 40  1  0  0  0  0
 21 40  1  6  0  0  0
 24 41  1  6  0  0  0
 24 42  1  1  0  0  0
  3 43  1  0  0  0  0
 44  2  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075993

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@](C)(O)[C@@]4(CC[C@]5(CC[C@H](C[C@@H](O)\C(C)=C/[C@H]6C(C)=C(CC[C@]26C[C@H]1C)[C@H]1OC(=O)C(C)=C1)O5)O4)O3

> <INCHI_IDENTIFIER>
InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20-21,28-29,31-32,34-36,44,46H,1,8-19,22-24H2,2-7H3/b26-20-/t28-,29-,31+,32-,34+,35-,36+,39+,40-,41+,42+/m1/s1

> <INCHI_KEY>
TWYUDVVIPSUDIG-YNVLWAGGSA-N

> <FORMULA>
C42H61NO7

> <MOLECULAR_WEIGHT>
691.95

> <EXACT_MASS>
691.444803308

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.50765936797615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-[(1S,4S,7R,9R,10Z,12S,17R,19R,20S,29S,32S)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
7.111411585333336

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.759328322291836

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.020602478211256

> <JCHEM_PKA_STRONGEST_BASIC>
8.382716369895117

> <JCHEM_POLAR_SURFACE_AREA>
106.81000000000003

> <JCHEM_REFRACTIVITY>
196.01120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-[(1S,4S,7R,9R,10Z,12S,17R,19R,20S,29S,32S)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      20.813   4.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.451   5.788   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.608   7.094   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.023   7.062   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.053   5.811   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.299   4.512   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.619   5.718   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      18.418   4.984   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      18.820   3.292   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.598   2.392   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.223   3.079   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.296   4.768   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.896   2.297   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.730   0.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.066   4.795   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.183   3.380   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.721   2.753   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.681   3.922   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.823   4.956   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.614   5.081   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.065   5.623   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.429   4.565   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.650   4.478   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.269   5.869   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.792   7.217   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.082   8.670   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.063   9.876   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.595   9.434   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.602  11.047   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.022  11.677   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.080  10.525   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.676  10.738   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.250  10.600   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.615   9.834   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.439   8.514   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.678  10.948   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      16.705  12.071   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.195   9.215   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.335   7.828   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.567   6.927   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.935   5.098   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.988   6.724   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.330   8.453   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.987   5.894   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      23.804   7.200   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      25.298   6.827   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      26.478   7.816   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      25.405   5.290   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      23.977   4.714   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.710   4.474   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   44                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    6    7   12                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    5                                                       
CONECT   13   11                                                            
CONECT   14   10                                                            
CONECT   15    7   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   41   42                                             
CONECT   25   24   26   39   40                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   38   39                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34    4                                                       
CONECT   36   34                                                            
CONECT   37   33                                                            
CONECT   38   31   28                                                       
CONECT   39   28   25                                                       
CONECT   40   25   21                                                       
CONECT   41   24                                                            
CONECT   42   24                                                            
CONECT   43    3                                                            
CONECT   44    2   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48   44                                                       
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₁NO₇

Average Mass

691.9500 Da

Monoisotopic Mass

691.44480 Da

IUPAC Name

(5S)-5-[(1S,4S,7R,9R,10Z,12S,17R,19R,20S,29S,32S)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@](C)(O)[C@@]4(CC[C@]5(CC[C@H](C[C@@H](O)\C(C)=C/[C@H]6C(C)=C(CC[C@]26C[C@H]1C)[C@H]1OC(=O)C(C)=C1)O5)O4)O3

InChI Identifier

InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20-21,28-29,31-32,34-36,44,46H,1,8-19,22-24H2,2-7H3/b26-20-/t28-,29-,31+,32-,34+,35-,36+,39+,40-,41+,42+/m1/s1

InChI Key

TWYUDVVIPSUDIG-YNVLWAGGSA-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
Alexandrium ostenfeldii	--	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azepines

Sub Class

Not Available

Direct Parent

Azepines

Alternative Parents

Substituents

Ketal
Azepine
Oxane
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Dihydrofuran
Secondary alcohol
Lactone
Ketimine
Carboxylic acid ester
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
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	4.65	ALOGPS
logP	7.11	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.02	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.81 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	196.01 m³·mol⁻¹	ChemAxon
Polarizability	78.51 Å³	ChemAxon
Number of Rings	7	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

163013825

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 13-Desmethylspirolide C (NP0075993)

MOL for NP0075993 (13-Desmethylspirolide C)

3D MOL for NP0075993 (13-Desmethylspirolide C)

3D SDF for NP0075993 (13-Desmethylspirolide C)

3D-SDF for NP0075993 (13-Desmethylspirolide C)

PDB for NP0075993 (13-Desmethylspirolide C)

3D PDB for NP0075993 (13-Desmethylspirolide C)

SMILES for NP0075993 (13-Desmethylspirolide C)

INCHI for NP0075993 (13-Desmethylspirolide C)

Structure for NP0075993 (13-Desmethylspirolide C)

3D Structure for NP0075993 (13-Desmethylspirolide C)