NP-MRD: Showing NP-Card for (2r,3s,4r,5r,6r)-2-(hydroxymethyl)-6-{[(1r,4s,5s,8r,9r,12s,13s,16s)-5,9,17,17-tetramethyl-8-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol (NP0276079)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 00:02:23 UTC

Updated at

2022-09-09 00:02:23 UTC

NP-MRD ID

NP0276079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4r,5r,6r)-2-(hydroxymethyl)-6-{[(1r,4s,5s,8r,9r,12s,13s,16s)-5,9,17,17-tetramethyl-8-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol

Description

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-{[(1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]Nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. (2r,3s,4r,5r,6r)-2-(hydroxymethyl)-6-{[(1r,4s,5s,8r,9r,12s,13s,16s)-5,9,17,17-tetramethyl-8-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol is found in Momordica charantia. Based on a literature review very few articles have been published on (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-{[(1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]Nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092202022D          

 46 51  0  0  1  0            999 V2000
    5.6662    3.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934    2.4506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8128    2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    3.0174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9779    3.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    2.9221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4518    2.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6169    3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092    4.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2789    3.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    1.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7473    1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    1.0160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2314    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    0.8530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4090    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    0.4232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5503    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    1.4852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3166    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761    1.7977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0250    2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    0.9909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3789    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    1.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1984    1.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.4967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7850    2.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774    3.5335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7683    3.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    3.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    4.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5712    4.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    3.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0108    4.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    3.0645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3955    2.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12  2  1  1  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  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 17 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
 12 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  1  0  0  0
 23 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  1  0  0  0
 31 44  1  0  0  0  0
 20 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
    5.6953   -0.3597   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029    0.1951    0.4015 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4429   -0.6002    1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8392   -0.8931    2.0189 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6270    0.2320    2.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361   -1.9671    1.2404 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7053   -3.0897    1.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7422   -2.5295    2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8133   -1.5061    2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428   -3.1949    3.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2772   -3.5197    1.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    0.8509    0.3546 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9837    1.9953   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    1.9011   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    1.2192   -0.6287 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4303    2.2622    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    0.6836   -1.2844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1384    1.8266   -1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    1.6314   -2.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523    0.6087   -1.4903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7829   -0.6226   -2.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -1.2261   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -0.0860   -0.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3602   -0.5643    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -0.2526    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    0.1190    0.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7510   -1.1028   -0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    0.6736   -0.0951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3853    0.0253    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    0.0033    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386    1.0029   -0.2769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6810    0.6267   -0.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967    1.5836   -0.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3491    1.0761    0.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3077    0.1801    0.5020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4515   -0.9853    1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8036   -0.5424    2.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1454   -0.3807   -0.8691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2675   -1.1992   -1.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1952    0.7397   -1.8785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4558    0.9780   -2.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5676    1.9671   -1.2406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6338    2.6378   -0.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    0.7486   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -0.5399   -2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    1.8204   -2.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327    0.1452   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737   -0.1720   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9333   -1.4137   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8691    1.1146    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254   -1.5989    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9207   -0.1462    2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792   -1.3306    3.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165    0.5503    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777   -1.6159    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143   -3.4991    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5977   -0.7666    2.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9573   -0.9757    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7673   -2.0510    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0485   -4.0288    3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317   -2.5138    4.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3336   -3.6462    3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7236   -4.3423    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    1.3325    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    1.8809   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    2.9740   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    1.3776   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    2.9156   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    3.1073   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    2.7079    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    1.9447    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    0.0640   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344    2.8033   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    2.2052   -3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -1.9897   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -1.7378   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -1.6773    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -0.1622    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -1.1601    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    0.5549    1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265   -1.7144   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055   -0.9281   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -1.8186   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    1.7220    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    0.5777    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -1.0226    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224    0.2423    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -1.0065    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471    2.0204    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1103    2.5053    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3034    0.7036    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5560   -1.6360    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2886   -1.6149    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0066   -1.3324    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2690   -1.0405   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9485   -0.7407   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5284    0.4437   -2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5738    1.9462   -2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1816    2.6898   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3271    3.1336    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572   -1.4043   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -0.7179   -3.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3155   -0.3767   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    1.8281   -2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    1.4474   -3.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052    2.8171   -2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 31 44  1  0
 44 45  1  0
 44 46  1  0
 26 12  1  0
 42 33  1  0
 26 15  1  0
 23 17  1  0
 28 20  1  0
 44 20  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  1
  3 51  1  0
  3 52  1  0
  4 53  1  1
  5 54  1  0
  6 55  1  6
  7 56  1  0
  9 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 12 64  1  1
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 16 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  6
 18 73  1  0
 19 74  1  0
 22 75  1  0
 22 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 27 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  1
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  1
 33 90  1  1
 35 91  1  6
 36 92  1  0
 36 93  1  0
 37 94  1  0
 38 95  1  1
 39 96  1  0
 40 97  1  6
 41 98  1  0
 42 99  1  6
 43100  1  0
 45101  1  0
 45102  1  0
 45103  1  0
 46104  1  0
 46105  1  0
 46106  1  0
M  END


  Mrv1652309092202022D          

 46 51  0  0  1  0            999 V2000
    5.6662    3.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934    2.4506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8128    2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    3.0174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9779    3.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    2.9221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4518    2.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6169    3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092    4.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2789    3.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    1.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7473    1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    1.0160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2314    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    0.8530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4090    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    0.4232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5503    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    1.4852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3166    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761    1.7977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0250    2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    0.9909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3789    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    1.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1984    1.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.4967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7850    2.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774    3.5335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7683    3.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    3.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    4.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5712    4.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    3.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0108    4.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    3.0645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3955    2.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12  2  1  1  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  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 17 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
 12 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  1  0  0  0
 23 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  1  0  0  0
 31 44  1  0  0  0  0
 20 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O10/c1-19(16-21(38)29(42)32(4,5)43)20-10-12-34(7)23-11-13-36-24(35(23,18-44-36)15-14-33(20,34)6)8-9-25(31(36,2)3)46-30-28(41)27(40)26(39)22(17-37)45-30/h11,13,19-30,37-43H,8-10,12,14-18H2,1-7H3/t19-,20-,21+,22-,23+,24+,25+,26-,27-,28-,29+,30+,33-,34+,35+,36-/m1/s1

> <INCHI_KEY>
PEINIOPDXITOFS-SILYMUMMSA-N

> <FORMULA>
C36H60O10

> <MOLECULAR_WEIGHT>
652.866

> <EXACT_MASS>
652.418648132

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
72.2830240113212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-{[(1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
1.763303947666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.86533661823717

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.14903413492645

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108354408589

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
170.762

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-{[(1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      10.577   5.988   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.188   4.575   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.717   4.397   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.636   5.632   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.025   7.046   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.166   5.454   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.777   4.041   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      16.085   6.690   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.004   7.926   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.849   7.609   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.321   5.771   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.269   3.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.728   1.869   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.473   0.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.237   1.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.899   0.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.710   1.592   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.364   0.007   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.812  -0.370   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.682   0.790   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.894   2.200   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.815   3.505   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.562   2.772   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.191   4.235   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.719   4.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.729   3.356   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.380   4.751   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.800   1.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.441   3.347   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.964   3.785   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.847   2.725   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.370   3.163   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.011   4.661   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.465   5.098   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.824   6.596   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.301   7.034   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.418   5.974   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.707   7.656   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.066   9.153   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.769   7.218   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.887   8.278   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.129   5.720   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.605   5.283   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.206   1.228   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.722   0.817   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.717  -0.233   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    2   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   26                                             
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28   44                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17   24   28                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   12   15   27                                             
CONECT   27   26                                                            
CONECT   28   23   20   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   44                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33   43                                                  
CONECT   43   42                                                            
CONECT   44   31   20   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀O₁₀

Average Mass

652.8660 Da

Monoisotopic Mass

652.41865 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C5(C)C

InChI Identifier

InChI=1S/C36H60O10/c1-19(16-21(38)29(42)32(4,5)43)20-10-12-34(7)23-11-13-36-24(35(23,18-44-36)15-14-33(20,34)6)8-9-25(31(36,2)3)46-30-28(41)27(40)26(39)22(17-37)45-30/h11,13,19-30,37-43H,8-10,12,14-18H2,1-7H3/t19-,20-,21+,22-,23+,24+,25+,26-,27-,28-,29+,30+,33-,34+,35+,36-/m1/s1

InChI Key

PEINIOPDXITOFS-SILYMUMMSA-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

Species Name	Source	Reference
Momordica charantia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Primary 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	1.76	ChemAxon
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	170.76 m³·mol⁻¹	ChemAxon
Polarizability	72.28 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

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

162882164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4r,5r,6r)-2-(hydroxymethyl)-6-{[(1r,4s,5s,8r,9r,12s,13s,16s)-5,9,17,17-tetramethyl-8-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol (NP0276079)

MOL for NP0276079 ((2r,3s,4r,5r,6r)-2-(hydroxymethyl)-6-{[(1r,4s,5s,8r,9r,12s,13s,16s)-5,9,17,17-tetramethyl-8-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0276079 ((2r,3s,4r,5r,6r)-2-(hydroxymethyl)-6-{[(1r,4s,5s,8r,9r,12s,13s,16s)-5,9,17,17-tetramethyl-8-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0276079 ((2r,3s,4r,5r,6r)-2-(hydroxymethyl)-6-{[(1r,4s,5s,8r,9r,12s,13s,16s)-5,9,17,17-tetramethyl-8-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0276079 ((2r,3s,4r,5r,6r)-2-(hydroxymethyl)-6-{[(1r,4s,5s,8r,9r,12s,13s,16s)-5,9,17,17-tetramethyl-8-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol)

PDB for NP0276079 ((2r,3s,4r,5r,6r)-2-(hydroxymethyl)-6-{[(1r,4s,5s,8r,9r,12s,13s,16s)-5,9,17,17-tetramethyl-8-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0276079 ((2r,3s,4r,5r,6r)-2-(hydroxymethyl)-6-{[(1r,4s,5s,8r,9r,12s,13s,16s)-5,9,17,17-tetramethyl-8-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0276079 ((2r,3s,4r,5r,6r)-2-(hydroxymethyl)-6-{[(1r,4s,5s,8r,9r,12s,13s,16s)-5,9,17,17-tetramethyl-8-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0276079 ((2r,3s,4r,5r,6r)-2-(hydroxymethyl)-6-{[(1r,4s,5s,8r,9r,12s,13s,16s)-5,9,17,17-tetramethyl-8-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol)

Structure for NP0276079 ((2r,3s,4r,5r,6r)-2-(hydroxymethyl)-6-{[(1r,4s,5s,8r,9r,12s,13s,16s)-5,9,17,17-tetramethyl-8-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0276079 ((2r,3s,4r,5r,6r)-2-(hydroxymethyl)-6-{[(1r,4s,5s,8r,9r,12s,13s,16s)-5,9,17,17-tetramethyl-8-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol)