NP-MRD: Showing NP-Card for n-[(1e,3r,4r,5r,9s,10s,11s)-11-[(1s,3s,4r,5s,7r,8s,9r,12z,14z,17s,19r)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-n-methylformamide (NP0210530)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 08:23:14 UTC

Updated at

2022-09-05 08:23:14 UTC

NP-MRD ID

NP0210530

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1e,3r,4r,5r,9s,10s,11s)-11-[(1s,3s,4r,5s,7r,8s,9r,12z,14z,17s,19r)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-n-methylformamide

Description

N-[(1E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4R,5S,7R,8S,9R,12Z,14Z,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]Tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-N-methylformamide belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. n-[(1e,3r,4r,5r,9s,10s,11s)-11-[(1s,3s,4r,5s,7r,8s,9r,12z,14z,17s,19r)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-n-methylformamide is found in Scytonema ocellatum. Based on a literature review very few articles have been published on N-[(1E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4R,5S,7R,8S,9R,12Z,14Z,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]Tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-N-methylformamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210232D          

 56 57  0  0  1  0            999 V2000
   -0.3469   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -2.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -2.0689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3547   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -0.5801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2388   -0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711    0.8176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2898    1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    2.1044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6462    2.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972    0.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -0.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -1.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0523   -2.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0523   -2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668   -1.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7668   -0.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813   -2.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4813   -2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -2.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247   -0.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3392   -2.0354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3392   -2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536   -1.6229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0536   -0.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7681   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7681   -2.0354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7681   -2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4826   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971   -2.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9115   -1.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9115   -0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6260   -2.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3405   -1.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187   -2.2641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3707   -2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -2.7134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4623   -3.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -2.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -2.8837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3345   -3.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -3.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -2.5881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3233   -3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    0.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 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  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 22 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  1  0  0  0
  9 56  1  6  0  0  0
  5 56  1  1  0  0  0
M  END

     RDKit          3D

129130  0  0  0  0  0  0  0  0999 V2000
   -7.2657    4.0894    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2991    2.8897    0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0044    2.3870    0.1743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8709    1.1330    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0311    0.1841    0.9495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0663    0.5803    2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1683   -0.3878    1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7908   -1.5155    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4126   -2.0478    1.3220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0303   -2.9506    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590   -3.8274    0.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7832   -4.8650   -0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -3.1187    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761   -2.4506   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -2.6519   -1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -2.5068   -2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184   -3.0116   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -2.4668    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -1.0477    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -0.8696    2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -0.0768    0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    0.9918   -0.0157 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0225    0.6458    0.0814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9056    1.7915   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    0.1745    1.4024 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6611   -0.6716    2.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -0.3330    1.3501 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5260   -0.3469    2.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -1.6691    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303   -2.2587    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517   -1.5007   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262   -0.4855   -0.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6414   -2.0061   -0.4933 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2433   -2.4000    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682   -1.1360   -1.3685 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6736   -1.7637   -1.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7972   -2.1003   -3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7616    0.2485   -0.8691 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    0.9899   -2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    0.3158    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8478    0.9073    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6513    0.9338    1.4826 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755    0.3256    2.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9211    1.5629    1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6656    1.6136    2.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    1.5536   -1.3984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1782    0.4814   -2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    2.6033   -1.3643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4601    3.7114   -0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    2.1405   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565    2.9910   -1.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2282    4.2308   -0.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121    5.2762   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6535    2.4254   -1.2658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7701    1.1835   -2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5151   -1.0300    1.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8411    3.9287    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2446    4.5874    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489    4.8302    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3416    3.1502    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    0.6111    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6456    1.3623    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6052    0.1179    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3882    1.6212    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6752    0.3569    3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1707   -0.1797    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4890   -2.0934    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3665   -2.7265    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8073   -2.3981   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9342   -3.5787   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913   -4.3258    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6733   -5.2314   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095   -2.3802    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -3.8721    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182   -1.7915   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -2.6998   -3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207   -3.2502   -3.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271   -1.4748   -3.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -3.7463   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -3.1884    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    1.8858    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548   -0.1679   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    2.7424   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    1.5209   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    2.0452    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    1.1361    2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -1.0063    2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569    0.3550    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.2623    3.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646    0.0449    2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   -1.4166    3.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -1.6473   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -2.3686    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663   -2.4878    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -3.2718    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038   -2.9766   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -1.7752    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693   -3.4869    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332   -2.3908    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030   -1.0622   -2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432   -1.2643   -3.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097   -2.5692   -3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0568   -2.9129   -3.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260    0.8048   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6922    2.0267   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4130    0.4612   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8355    0.9440   -2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3765   -0.1015    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2165    1.3684   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1016   -0.7688    2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1695    0.7354    2.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8484    0.5200    3.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670    2.0189    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    2.0459   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923   -0.4692   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    0.6601   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    0.3924   -3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    2.9993   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    3.6182    0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351    1.0727   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    2.2685    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0825    3.2006   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980    6.2265   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020    5.3567   -2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    5.1142   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3207    3.1905   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7796    0.7307   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772    1.4553   -3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    0.4457   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 36  1  0
 36 35  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 35 33  1  0
 33 34  1  0
 33 31  1  0
 31 32  2  0
 31 30  1  0
 30 29  1  0
 29 27  1  0
 27 28  1  0
 27 25  1  0
 25 26  1  0
 25 23  1  0
 23 24  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 20  2  0
 19 18  1  0
 18 17  2  0
 17 15  1  0
 15 16  1  0
 15 14  2  0
 14 13  1  0
 13 11  1  0
 11 12  1  0
 11 10  1  0
 10  9  1  0
  9 56  1  0
 56  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 54  1  0
 54 55  1  0
 54 51  1  0
 51 50  1  0
 50 48  1  0
 48 49  1  0
 48 46  1  0
 46 47  1  0
 51 52  1  0
 52 53  1  0
 46 22  1  0
  8  9  1  0
 37101  1  0
 37102  1  0
 37103  1  0
 35100  1  6
 38104  1  1
 39105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 41109  1  0
 43110  1  0
 43111  1  0
 43112  1  0
 44113  1  0
 33 96  1  6
 34 97  1  0
 34 98  1  0
 34 99  1  0
 30 94  1  0
 30 95  1  0
 29 92  1  0
 29 93  1  0
 27 88  1  6
 28 89  1  0
 28 90  1  0
 28 91  1  0
 25 86  1  1
 26 87  1  0
 23 82  1  6
 24 83  1  0
 24 84  1  0
 24 85  1  0
 22 81  1  1
 18 80  1  0
 17 79  1  0
 16 76  1  0
 16 77  1  0
 16 78  1  0
 14 75  1  0
 13 73  1  0
 13 74  1  0
 11 71  1  1
 12 72  1  0
 10 69  1  0
 10 70  1  0
  9 68  1  1
  5 63  1  6
  6 64  1  0
  6 65  1  0
  7 66  1  0
  8 67  1  0
  4 61  1  0
  4 62  1  0
  3 60  1  1
  1 57  1  0
  1 58  1  0
  1 59  1  0
 54126  1  6
 55127  1  0
 55128  1  0
 55129  1  0
 51122  1  6
 50120  1  0
 50121  1  0
 48118  1  6
 49119  1  0
 46114  1  6
 47115  1  0
 47116  1  0
 47117  1  0
 53123  1  0
 53124  1  0
 53125  1  0
M  END


  Mrv1652309052210232D          

 56 57  0  0  1  0            999 V2000
   -0.3469   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -2.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -2.0689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3547   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -0.5801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2388   -0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711    0.8176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2898    1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    2.1044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6462    2.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972    0.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -0.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -1.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0523   -2.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0523   -2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668   -1.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7668   -0.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813   -2.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4813   -2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -2.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247   -0.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3392   -2.0354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3392   -2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536   -1.6229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0536   -0.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7681   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7681   -2.0354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7681   -2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4826   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971   -2.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9115   -1.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9115   -0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6260   -2.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3405   -1.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187   -2.2641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3707   -2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -2.7134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4623   -3.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -2.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -2.8837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3345   -3.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -3.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -2.5881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3233   -3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    0.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 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  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 22 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  1  0  0  0
  9 56  1  6  0  0  0
  5 56  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0210530

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H73NO11/c1-27-15-18-34(47)23-35-13-12-14-36(55-35)24-39(52-9)32(6)40(53-10)25-38(49)31(5)44(56-41(50)20-16-27)33(7)42(51)28(2)17-19-37(48)30(4)43(54-11)29(3)21-22-45(8)26-46/h12-13,15-16,20-22,26,28-36,38-40,42-44,47,49,51H,14,17-19,23-25H2,1-11H3/b20-16-,22-21+,27-15-/t28-,29+,30-,31-,32-,33-,34-,35-,36-,38+,39-,40-,42-,43+,44+/m0/s1

> <INCHI_KEY>
MVOGRRKBWLHPTF-DOXGZOGZSA-N

> <FORMULA>
C44H73NO11

> <MOLECULAR_WEIGHT>
792.064

> <EXACT_MASS>
791.518362175

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
87.78038056226731

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4R,5S,7R,8S,9R,12Z,14Z,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-N-methylformamide

> <JCHEM_LOGP>
4.264422023999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.838969721085114

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.324254597543849

> <JCHEM_PKA_STRONGEST_BASIC>
-2.750413152368358

> <JCHEM_POLAR_SURFACE_AREA>
161.28999999999996

> <JCHEM_REFRACTIVITY>
220.95290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4R,5S,7R,8S,9R,12Z,14Z,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-N-methylformamide

> <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      -0.648  -6.399   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.968  -4.892   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.177  -3.862   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.662  -2.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.061  -1.083   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.446  -1.403   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.476  -0.259   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.000   1.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.506   1.526   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.541   3.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.833   3.928   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.206   5.335   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.320   4.327   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.858   4.246   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.296   3.694   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.066   5.028   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.493   2.725   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.331   1.434   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.730  -0.054   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.261   0.107   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.649  -1.592   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.097  -3.029   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.431  -3.799   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.431  -5.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.765  -3.029   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.765  -1.489   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.098  -3.799   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.098  -5.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.432  -3.029   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.766  -3.799   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.099  -3.029   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.099  -1.489   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      17.433  -3.799   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.433  -5.339   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.767  -3.029   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.767  -1.489   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      20.100  -0.719   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.100  -3.799   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.100  -5.339   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.434  -3.029   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.768  -3.799   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      24.102  -3.029   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      24.102  -1.489   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.435  -3.799   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      26.769  -3.029   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.128  -4.226   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.159  -5.371   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.837  -5.065   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.463  -6.472   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.349  -5.464   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.811  -5.383   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.491  -6.889   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.026  -7.365   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.374  -4.831   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.604  -6.165   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.536   0.382   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   56                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   56                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   46                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   22   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51    3   55                                                  
CONECT   55   54                                                            
CONECT   56    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₃NO₁₁

Average Mass

792.0640 Da

Monoisotopic Mass

791.51836 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]([C@H](C)\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@@H]1OC(=O)\C=C/C(/C)=C\C[C@H](O)C[C@H]2O[C@@H](CC=C2)C[C@H](OC)[C@H](C)[C@H](C[C@@H](O)[C@@H]1C)OC

InChI Identifier

InChI=1S/C44H73NO11/c1-27-15-18-34(47)23-35-13-12-14-36(55-35)24-39(52-9)32(6)40(53-10)25-38(49)31(5)44(56-41(50)20-16-27)33(7)42(51)28(2)17-19-37(48)30(4)43(54-11)29(3)21-22-45(8)26-46/h12-13,15-16,20-22,26,28-36,38-40,42-44,47,49,51H,14,17-19,23-25H2,1-11H3/b20-16-,22-21+,27-15-/t28-,29+,30-,31-,32-,33-,34-,35-,36-,38+,39-,40-,42-,43+,44+/m0/s1

InChI Key

MVOGRRKBWLHPTF-DOXGZOGZSA-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
Scytonema ocellatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Macrolide
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic nitrogen compound
Alcohol
Organooxygen compound
Organic oxygen compound
Organonitrogen compound
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

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

101683251

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(1e,3r,4r,5r,9s,10s,11s)-11-[(1s,3s,4r,5s,7r,8s,9r,12z,14z,17s,19r)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-n-methylformamide (NP0210530)

MOL for NP0210530 (n-[(1e,3r,4r,5r,9s,10s,11s)-11-[(1s,3s,4r,5s,7r,8s,9r,12z,14z,17s,19r)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-n-methylformamide)

3D MOL for NP0210530 (n-[(1e,3r,4r,5r,9s,10s,11s)-11-[(1s,3s,4r,5s,7r,8s,9r,12z,14z,17s,19r)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-n-methylformamide)

3D SDF for NP0210530 (n-[(1e,3r,4r,5r,9s,10s,11s)-11-[(1s,3s,4r,5s,7r,8s,9r,12z,14z,17s,19r)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-n-methylformamide)

3D-SDF for NP0210530 (n-[(1e,3r,4r,5r,9s,10s,11s)-11-[(1s,3s,4r,5s,7r,8s,9r,12z,14z,17s,19r)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-n-methylformamide)

PDB for NP0210530 (n-[(1e,3r,4r,5r,9s,10s,11s)-11-[(1s,3s,4r,5s,7r,8s,9r,12z,14z,17s,19r)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-n-methylformamide)

3D PDB for NP0210530 (n-[(1e,3r,4r,5r,9s,10s,11s)-11-[(1s,3s,4r,5s,7r,8s,9r,12z,14z,17s,19r)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-n-methylformamide)

SMILES for NP0210530 (n-[(1e,3r,4r,5r,9s,10s,11s)-11-[(1s,3s,4r,5s,7r,8s,9r,12z,14z,17s,19r)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-n-methylformamide)

INCHI for NP0210530 (n-[(1e,3r,4r,5r,9s,10s,11s)-11-[(1s,3s,4r,5s,7r,8s,9r,12z,14z,17s,19r)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-n-methylformamide)

Structure for NP0210530 (n-[(1e,3r,4r,5r,9s,10s,11s)-11-[(1s,3s,4r,5s,7r,8s,9r,12z,14z,17s,19r)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-n-methylformamide)

3D Structure for NP0210530 (n-[(1e,3r,4r,5r,9s,10s,11s)-11-[(1s,3s,4r,5s,7r,8s,9r,12z,14z,17s,19r)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-n-methylformamide)