NP-MRD: Showing NP-Card for (2r,3r,5s,6e,10s,11s,13r,14s,15s,16r,18s,19s,20r,21r,22s,26r,27s,28r)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate (NP0211989)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 10:30:21 UTC

Updated at

2022-09-05 10:30:21 UTC

NP-MRD ID

NP0211989

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

(2r,3r,5s,6e,10s,11s,13r,14s,15s,16r,18s,19s,20r,21r,22s,26r,27s,28r)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate is found in Trigonostemon reidioides. Based on a literature review very few articles have been published on (2R,3R,5S,6Z,10S,11S,13R,14S,15S,16R,18S,19S,20R,21R,22S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]Pentatriacont-6-en-2-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052212302D          

 59 69  0  0  1  0            999 V2000
    3.2227    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    0.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8227   -0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646   -1.2796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9975   -1.0560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8511   -1.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746   -0.2227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0162    0.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655    0.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5848   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943   -1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563   -2.0251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0686   -2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3519   -2.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0911   -3.6840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8022   -4.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954   -4.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0776   -5.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5065   -5.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2243   -4.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9354   -5.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9286   -6.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2108   -6.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   -6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972   -4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332   -5.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037   -4.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833   -3.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854   -3.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -4.4047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1206   -5.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -4.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -3.8186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6675   -4.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -2.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0453   -2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -3.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -4.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -4.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -2.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -3.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -3.4480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2618   -2.7545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0897   -2.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8724   -3.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7068   -2.3379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5250   -2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624   -1.5299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3852   -1.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834   -2.0637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5326   -2.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -1.9423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6311   -1.2576    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 16 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
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 33 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 40 47  1  0  0  0  0
 48 47  1  1  0  0  0
 36 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  1  6  0  0  0
 49 56  1  0  0  0  0
  4 56  1  0  0  0  0
 56 57  1  1  0  0  0
 40 57  1  0  0  0  0
 56 58  1  0  0  0  0
 38 58  1  0  0  0  0
 58 59  1  1  0  0  0
M  END

     RDKit          3D

113123  0  0  0  0  0  0  0  0999 V2000
   -2.5943   -4.9411   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926   -3.6906   -1.3096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4555   -2.6041   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -1.3664   -1.1580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3775   -1.7905   -0.8181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3120   -2.1514    0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -3.0855   -1.6288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1266   -3.7261   -1.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852   -4.1719   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -4.7417    0.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -4.1521   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -3.0855   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -2.3955   -0.2041 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7027   -1.8282    0.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926   -0.9293   -0.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3348   -0.0063    0.2530 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2535   -0.6436    1.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783   -0.7574    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437   -0.2667   -0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417   -1.4100    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2593   -1.9790    2.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2206   -2.6000    3.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5117   -2.6934    3.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8340   -2.1334    1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8693   -1.5041    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    1.3064    0.7979 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2536    1.3268    2.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982    1.7388    2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    2.8861    1.5355 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4641    3.2989    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    2.0718   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    2.9650    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    2.8329    1.3944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2427    2.1196    2.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762    4.1605    1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    2.5891    0.5916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2425    3.8036    0.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    1.6014    1.1506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6910    1.8633    0.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    1.6776   -0.8212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9563    1.9912   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0723    2.2479   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3029    2.5348   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4512    2.5728   -2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3693    2.3243   -3.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554    2.0413   -2.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839    2.4909   -1.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    2.3268   -0.8559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0315    0.9010   -1.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4642    0.7571   -2.4300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3604   -0.3876   -3.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678   -0.1074   -2.3482 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9788    0.1426   -3.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925   -0.9666   -1.1337 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2851   -0.3260    0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -0.0456   -0.6882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3572    0.3547   -1.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    0.1451    0.8152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4743   -0.5709    1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -5.5134   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147   -4.7506    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610   -5.6741   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952   -3.9473   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -2.7609    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562   -2.7201   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -1.4623   -2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   -3.1112    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -2.6949   -2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -5.1426   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -2.6391   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -2.7370    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -0.5745   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    0.3029   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493   -1.9337    3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9750   -3.0448    4.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2972   -3.1903    3.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8651   -2.2016    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1449   -1.0740    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717    1.9557    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.3417    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395    2.0208    2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    1.9651    3.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.7730    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    3.7686    2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    3.7706    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    4.0793   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    1.5162   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    2.4770   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572    4.0334    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351    2.4025   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    1.0779    2.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    2.6162    3.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578    2.3761    3.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846    4.8277    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    4.4212    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    1.6925    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0235    2.2336    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1910    2.7382   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3957    2.7914   -3.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4599    2.3495   -4.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3162    1.8487   -3.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    2.9562   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    0.7277   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274    1.6770   -3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -0.7942   -3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.9916   -2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581    0.3810   -4.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -1.6958   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169   -0.9361    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -0.3036    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -1.2907    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    0.1236    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0692   -1.0580    0.5866 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
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 16 26  1  0
 26 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  1
 33 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  6
 52 54  1  0
 54 55  1  0
 49 56  1  0
 56 57  1  6
 56 58  1  0
 58 59  1  0
 40 41  1  6
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
  7  2  1  0
 15 13  1  0
 25 20  1  0
 27 26  1  0
 48 36  1  0
 52 50  1  0
 46 41  1  0
 56  4  1  0
 54  5  1  0
 58 38  1  0
 57 40  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  6
  3 64  1  0
  3 65  1  0
  4 66  1  6
  6 67  1  0
  7 68  1  6
 11 69  1  0
 12 70  1  0
 13 71  1  1
 15 72  1  6
 16 73  1  6
 21 74  1  0
 22 75  1  0
 23 76  1  0
 24 77  1  0
 25 78  1  0
 26 79  1  1
 31 87  1  0
 31 88  1  0
 30 85  1  0
 30 86  1  0
 29 84  1  1
 28 82  1  0
 28 83  1  0
 27 80  1  0
 27 81  1  0
 32 89  1  0
 32 90  1  0
 34 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 37 95  1  0
 38 96  1  1
 48102  1  6
 49103  1  1
 50104  1  6
 53105  1  0
 53106  1  0
 53107  1  0
 54108  1  6
 55109  1  0
 58110  1  1
 59111  1  0
 59112  1  0
 59113  1  0
 42 97  1  0
 43 98  1  0
 44 99  1  0
 45100  1  0
 46101  1  0
M  END


  Mrv1652309052212302D          

 59 69  0  0  1  0            999 V2000
    3.2227    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    0.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8227   -0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646   -1.2796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9975   -1.0560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8511   -1.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746   -0.2227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0162    0.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655    0.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5848   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943   -1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563   -2.0251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0686   -2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3519   -2.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0911   -3.6840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8022   -4.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954   -4.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0776   -5.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5065   -5.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2243   -4.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9354   -5.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9286   -6.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2108   -6.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   -6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972   -4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332   -5.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037   -4.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833   -3.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854   -3.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -4.4047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1206   -5.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -4.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -3.8186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6675   -4.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -2.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0453   -2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -3.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -4.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -4.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -2.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -3.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -3.4480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2618   -2.7545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0897   -2.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8724   -3.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7068   -2.3379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5250   -2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624   -1.5299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3852   -1.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834   -2.0637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5326   -2.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -1.9423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6311   -1.2576    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 16 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
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 33 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 40 47  1  0  0  0  0
 48 47  1  1  0  0  0
 36 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  1  6  0  0  0
 49 56  1  0  0  0  0
  4 56  1  0  0  0  0
 56 57  1  1  0  0  0
 40 57  1  0  0  0  0
 56 58  1  0  0  0  0
 38 58  1  0  0  0  0
 58 59  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0211989

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@H]2[C@@]3(O)[C@H]1OC(=O)\C=C/[C@@H]1O[C@H]1[C@H](OC(=O)C1=CC=CC=C1)C1CCC(CC1)C[C@@](C)(O)[C@]1(O)[C@H]4OC5(O[C@@H]1[C@H]([C@@H]1O[C@]1(C)[C@H]3O)[C@]2(O5)[C@@H]4C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H54O13/c1-23-21-30-43(51)35(23)54-31(47)20-19-29-34(53-29)33(55-39(48)27-11-7-5-8-12-27)26-17-15-25(16-18-26)22-41(3,50)45(52)36-24(2)44(30)32(37-42(4,56-37)40(43)49)38(45)58-46(57-36,59-44)28-13-9-6-10-14-28/h5-14,19-20,23-26,29-30,32-38,40,49-52H,15-18,21-22H2,1-4H3/b20-19-/t23-,24+,25?,26?,29-,30+,32-,33+,34+,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46?/m0/s1

> <INCHI_KEY>
GBKHBDSGKZALFY-SSAZGCMSSA-N

> <FORMULA>
C46H54O13

> <MOLECULAR_WEIGHT>
814.925

> <EXACT_MASS>
814.356441799

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
85.62019203510604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,5S,6E,10S,11S,13R,14S,15S,16R,18S,19S,20R,21R,22S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1^{20,24}.0^{3,5}.0^{10,14}.0^{13,20}.0^{16,18}.0^{19,26}.0^{22,27}]pentatriacont-6-en-2-yl benzoate

> <JCHEM_LOGP>
5.353161773333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.45927233354034

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.757516644493952

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3627327558955047

> <JCHEM_POLAR_SURFACE_AREA>
186.26999999999998

> <JCHEM_REFRACTIVITY>
206.99290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,5S,6E,10S,11S,13R,14S,15S,16R,18S,19S,20R,21R,22S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1^{20,24}.0^{3,5}.0^{10,14}.0^{13,20}.0^{16,18}.0^{19,26}.0^{22,27}]pentatriacont-6-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.016   1.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.340   0.189   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.269  -0.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.907  -2.389   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.462  -1.971   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.189  -3.487   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.793  -0.416   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.364   0.107   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.959  -0.131   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.509   1.308   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.292  -1.007   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.243  -2.277   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.732  -3.780   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.061  -4.557   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.724  -5.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.237  -6.877   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.564  -7.658   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.551  -9.198   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.212  -9.957   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.879  -9.979   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.219  -9.220   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.546 -10.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.533 -11.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.193 -12.300   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.866 -11.519   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.128  -8.042   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.675  -9.552   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.142  -9.937   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.967  -8.878   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.489  -7.408   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.986  -6.992   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.296  -8.729   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.683  -8.222   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.825  -9.756   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.324  -8.947   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.340  -7.128   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.113  -8.058   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.577  -5.371   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.951  -4.829   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.340  -5.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.820  -6.097   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.274  -7.537   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.246  -7.784   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.220  -6.591   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.674  -5.151   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.154  -4.904   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.308  -7.361   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.080  -6.436   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.089  -5.142   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.634  -5.386   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.095  -5.873   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.786  -4.364   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.313  -4.167   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.703  -2.856   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.052  -2.113   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.009  -3.852   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.861  -3.789   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       3.904  -3.626   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.045  -2.348   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   56                                                  
CONECT    5    4    6    7   54                                             
CONECT    6    5                                                            
CONECT    7    5    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   15                                                       
CONECT   15   14   13   16                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   16   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37   38   48                                             
CONECT   37   36                                                            
CONECT   38   36   39   58                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47   57                                             
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   40   48                                                       
CONECT   48   47   36   49                                                  
CONECT   49   48   50   56                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   52                                                       
CONECT   52   51   50   53   54                                             
CONECT   53   52                                                            
CONECT   54   52    5   55                                                  
CONECT   55   54                                                            
CONECT   56   49    4   57   58                                             
CONECT   57   56   40                                                       
CONECT   58   56   38   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  138    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,5S,6Z,10S,11S,13R,14S,15S,16R,18S,19S,20R,21R,22S,26R,27S,28R)-14,15,27,28-Tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1,.0,.0,.0,.0,.0,.0,]pentatriacont-6-en-2-yl benzoic acid	Generator

Chemical Formula

C₄₆H₅₄O₁₃

Average Mass

814.9250 Da

Monoisotopic Mass

814.35644 Da

IUPAC Name

(2R,3R,5S,6E,10S,11S,13R,14S,15S,16R,18S,19S,20R,21R,22S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1^{20,24}.0^{3,5}.0^{10,14}.0^{13,20}.0^{16,18}.0^{19,26}.0^{22,27}]pentatriacont-6-en-2-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@H]2[C@@]3(O)[C@H]1OC(=O)\C=C/[C@@H]1O[C@H]1[C@H](OC(=O)C1=CC=CC=C1)C1CCC(CC1)C[C@@](C)(O)[C@]1(O)[C@H]4OC5(O[C@@H]1[C@H]([C@@H]1O[C@]1(C)[C@H]3O)[C@]2(O5)[C@@H]4C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C46H54O13/c1-23-21-30-43(51)35(23)54-31(47)20-19-29-34(53-29)33(55-39(48)27-11-7-5-8-12-27)26-17-15-25(16-18-26)22-41(3,50)45(52)36-24(2)44(30)32(37-42(4,56-37)40(43)49)38(45)58-46(57-36,59-44)28-13-9-6-10-14-28/h5-14,19-20,23-26,29-30,32-38,40,49-52H,15-18,21-22H2,1-4H3/b20-19-/t23-,24+,25?,26?,29-,30+,32-,33+,34+,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46?/m0/s1

InChI Key

GBKHBDSGKZALFY-SSAZGCMSSA-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
Trigonostemon reidioides	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.35	ChemAxon
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	186.27 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	206.99 m³·mol⁻¹	ChemAxon
Polarizability	85.62 Å³	ChemAxon
Number of Rings	11	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

162881384

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]