NP-MRD: Showing NP-Card for deacylmandelalide D (NP0037075)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 20:05:05 UTC

Updated at

2021-06-30 00:09:04 UTC

NP-MRD ID

NP0037075

Secondary Accession Numbers

None

Natural Product Identification

Common Name

deacylmandelalide D

Provided By

JEOL Database JEOL Logo

Description

deacylmandelalide D is found in Lissoclinum. deacylmandelalide D was first documented in 2012 (Sikorska, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122053D          

 75 78  0  0  0  0            999 V2000
    0.7870    2.2550    2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    2.1078    1.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0193    3.4894    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    4.0917   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    3.5266   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    2.5086   -1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    1.7799   -2.0436 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7575    1.3447   -3.4655 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8126    0.3617   -3.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.8101   -5.1861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5562    2.2970   -5.2947 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8877    2.3900   -4.5752 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2817    3.7953   -4.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    0.4404   -5.2978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0797    1.3750   -4.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -0.9961   -4.8228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6880   -1.1307   -3.3021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9961   -0.6895   -2.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799   -1.4232   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -1.2207   -1.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -2.4712   -1.4526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8513   -3.7593   -1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -1.9111   -0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3498   -2.0483    0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -2.6940    0.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5447   -2.1681    1.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7883   -3.0240    1.4925 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6209   -2.4311    2.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8393   -3.1540    2.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -0.9577    2.3648 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6117   -0.2073    2.0872 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8970    1.2632    1.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9415   -0.8161    0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -2.5581   -2.7891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2918   -3.4698   -3.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    2.9323    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    2.6548    3.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    1.2932    3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    1.6044    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    4.0588    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    5.1179   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    3.9933   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    2.1676   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    0.8703   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    2.3762   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    0.8237   -3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.2639   -5.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    2.6285   -6.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    2.9184   -4.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    2.0284   -5.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    4.2808   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.4220   -5.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    3.7833   -3.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.5263   -6.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    0.9609   -4.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -1.6641   -5.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.3047   -5.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -0.5035   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -3.6484   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -0.8455   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -1.3949    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -3.7518    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -2.6252   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   -2.1820    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -4.0588    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050   -3.0695    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757   -2.5336    3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380   -3.0709    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -0.5249    3.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -0.8738    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -0.2652    2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    1.7121    2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    1.2984    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -2.9169   -2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -4.1896   -3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 31 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 18 17  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
 17 34  1  0  0  0  0
  5  6  2  0  0  0  0
 14 16  1  0  0  0  0
  8  7  1  0  0  0  0
  6  7  1  0  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 28 29  1  0  0  0  0
 26 25  1  0  0  0  0
  8 46  1  1  0  0  0
 26 33  1  0  0  0  0
 10 47  1  6  0  0  0
 34 21  1  0  0  0  0
 12 13  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 18  1  0  0  0  0
 21 22  1  1  0  0  0
  9 10  1  0  0  0  0
 21 23  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 23 24  1  0  0  0  0
 31 30  1  0  0  0  0
 17 58  1  1  0  0  0
 30 28  1  0  0  0  0
 34 35  1  0  0  0  0
 34 74  1  1  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  6  0  0  0
 14 54  1  6  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  1  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 28 67  1  1  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 31 71  1  1  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
  2 39  1  6  0  0  0
  4 41  1  0  0  0  0
  3 40  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 29 68  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  6  0  0  0
 24 61  1  0  0  0  0
 35 75  1  0  0  0  0
M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    0.7870    2.2550    2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    2.1078    1.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0193    3.4894    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    4.0917   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    3.5266   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    2.5086   -1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    1.7799   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.3447   -3.4655 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8126    0.3617   -3.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.8101   -5.1861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5562    2.2970   -5.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    2.3900   -4.5752 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2817    3.7953   -4.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    0.4404   -5.2978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0797    1.3750   -4.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -0.9961   -4.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -1.1307   -3.3021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9961   -0.6895   -2.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799   -1.4232   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -1.2207   -1.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -2.4712   -1.4526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8513   -3.7593   -1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -1.9111   -0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3498   -2.0483    0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -2.6940    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -2.1681    1.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7883   -3.0240    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -2.4311    2.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8393   -3.1540    2.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -0.9577    2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -0.2073    2.0872 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8970    1.2632    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -0.8161    0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -2.5581   -2.7891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2918   -3.4698   -3.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    2.9323    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    2.6548    3.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    1.2932    3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    1.6044    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    4.0588    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    5.1179   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    3.9933   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    2.1676   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    0.8703   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    2.3762   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    0.8237   -3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.2639   -5.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    2.6285   -6.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    2.9184   -4.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    2.0284   -5.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    4.2808   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.4220   -5.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    3.7833   -3.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.5263   -6.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    0.9609   -4.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -1.6641   -5.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.3047   -5.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -0.5035   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -3.6484   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -0.8455   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -1.3949    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -3.7518    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -2.6252   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   -2.1820    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -4.0588    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050   -3.0695    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757   -2.5336    3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380   -3.0709    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -0.5249    3.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -0.8738    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -0.2652    2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    1.7121    2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    1.2984    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -2.9169   -2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -4.1896   -3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 31 33  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 31 32  1  0
  2 32  1  0
 18 17  1  0
 10 14  1  0
 14 15  1  0
  2  3  1  0
  4  3  2  0
  8  9  1  0
  4  5  1  0
 17 34  1  0
  5  6  2  0
 14 16  1  0
  8  7  1  0
  6  7  1  0
 17 16  1  0
  2  1  1  0
 28 29  1  0
 26 25  1  0
  8 46  1  1
 26 33  1  0
 10 47  1  6
 34 21  1  0
 12 13  1  0
 21 19  1  0
 19 20  2  0
 19 18  1  0
 21 22  1  1
  9 10  1  0
 21 23  1  0
 23 25  1  0
 26 27  1  0
 23 24  1  0
 31 30  1  0
 17 58  1  1
 30 28  1  0
 34 35  1  0
 34 74  1  1
 11 48  1  0
 11 49  1  0
 12 50  1  6
 14 54  1  6
 15 55  1  0
 16 56  1  0
 16 57  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  1
 30 69  1  0
 30 70  1  0
 28 67  1  1
 27 65  1  0
 27 66  1  0
 31 71  1  1
 32 72  1  0
 32 73  1  0
  2 39  1  6
  4 41  1  0
  3 40  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 29 68  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 22 59  1  0
 23 60  1  6
 24 61  1  0
 35 75  1  0
M  END


  Mrv1652306202122053D          

 75 78  0  0  0  0            999 V2000
    0.7870    2.2550    2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    2.1078    1.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0193    3.4894    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    4.0917   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    3.5266   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    2.5086   -1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    1.7799   -2.0436 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7575    1.3447   -3.4655 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8126    0.3617   -3.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.8101   -5.1861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5562    2.2970   -5.2947 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8877    2.3900   -4.5752 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2817    3.7953   -4.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    0.4404   -5.2978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0797    1.3750   -4.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -0.9961   -4.8228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6880   -1.1307   -3.3021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9961   -0.6895   -2.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799   -1.4232   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -1.2207   -1.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -2.4712   -1.4526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8513   -3.7593   -1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -1.9111   -0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3498   -2.0483    0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -2.6940    0.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5447   -2.1681    1.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7883   -3.0240    1.4925 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6209   -2.4311    2.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8393   -3.1540    2.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -0.9577    2.3648 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6117   -0.2073    2.0872 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8970    1.2632    1.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9415   -0.8161    0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -2.5581   -2.7891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2918   -3.4698   -3.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    2.9323    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    2.6548    3.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    1.2932    3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    1.6044    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    4.0588    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    5.1179   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    3.9933   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    2.1676   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    0.8703   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    2.3762   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    0.8237   -3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.2639   -5.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    2.6285   -6.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    2.9184   -4.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    2.0284   -5.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    4.2808   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.4220   -5.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    3.7833   -3.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.5263   -6.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    0.9609   -4.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -1.6641   -5.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.3047   -5.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -0.5035   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -3.6484   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -0.8455   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -1.3949    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -3.7518    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -2.6252   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   -2.1820    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -4.0588    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050   -3.0695    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757   -2.5336    3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380   -3.0709    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -0.5249    3.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -0.8738    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -0.2652    2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    1.7121    2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    1.2984    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -2.9169   -2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -4.1896   -3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 31 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 18 17  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
 17 34  1  0  0  0  0
  5  6  2  0  0  0  0
 14 16  1  0  0  0  0
  8  7  1  0  0  0  0
  6  7  1  0  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 28 29  1  0  0  0  0
 26 25  1  0  0  0  0
  8 46  1  1  0  0  0
 26 33  1  0  0  0  0
 10 47  1  6  0  0  0
 34 21  1  0  0  0  0
 12 13  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 18  1  0  0  0  0
 21 22  1  1  0  0  0
  9 10  1  0  0  0  0
 21 23  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 23 24  1  0  0  0  0
 31 30  1  0  0  0  0
 17 58  1  1  0  0  0
 30 28  1  0  0  0  0
 34 35  1  0  0  0  0
 34 74  1  1  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  6  0  0  0
 14 54  1  6  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  1  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 28 67  1  1  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 31 71  1  1  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
  2 39  1  6  0  0  0
  4 41  1  0  0  0  0
  3 40  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 29 68  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  6  0  0  0
 24 61  1  0  0  0  0
 35 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037075

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O9/c1-14-6-4-3-5-7-20-15(2)9-21(34-20)19(28)13-22-24(30)26(32,25(31)35-22)23(29)12-18-11-16(27)10-17(8-14)33-18/h3-6,14-24,27-30,32H,7-13H2,1-2H3/b5-3-,6-4-/t14-,15+,16-,17+,18+,19+,20+,21+,22+,23-,24-,26-/m0/s1

> <INCHI_KEY>
CKAFMOWEDZISNR-RTIAYFKKSA-N

> <FORMULA>
C26H40O9

> <MOLECULAR_WEIGHT>
496.597

> <EXACT_MASS>
496.267232868

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.17773508042164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4S,7R,9R,10R,12R,13R,15Z,17Z,19R,21R,23S,27S)-3,4,9,23,27-pentahydroxy-12,19-dimethyl-6,25,26-trioxatetracyclo[19.3.1.1^{4,7}.1^{10,13}]heptacosa-15,17-dien-5-one

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-0.06386498300000021

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.337850672417641

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.52914425937905

> <JCHEM_PKA_STRONGEST_BASIC>
-2.758076829397443

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
127.97699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,7R,9R,10R,12R,13R,15Z,17Z,19R,21R,23S,27S)-3,4,9,23,27-pentahydroxy-12,19-dimethyl-6,25,26-trioxatetracyclo[19.3.1.1^{4,7}.1^{10,13}]heptacosa-15,17-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    0.7870    2.2550    2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    2.1078    1.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0193    3.4894    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    4.0917   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    3.5266   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    2.5086   -1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    1.7799   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.3447   -3.4655 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8126    0.3617   -3.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.8101   -5.1861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5562    2.2970   -5.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    2.3900   -4.5752 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2817    3.7953   -4.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    0.4404   -5.2978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0797    1.3750   -4.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -0.9961   -4.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -1.1307   -3.3021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9961   -0.6895   -2.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799   -1.4232   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -1.2207   -1.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -2.4712   -1.4526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8513   -3.7593   -1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -1.9111   -0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3498   -2.0483    0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -2.6940    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -2.1681    1.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7883   -3.0240    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -2.4311    2.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8393   -3.1540    2.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -0.9577    2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -0.2073    2.0872 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8970    1.2632    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -0.8161    0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -2.5581   -2.7891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2918   -3.4698   -3.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    2.9323    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    2.6548    3.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    1.2932    3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    1.6044    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    4.0588    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    5.1179   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    3.9933   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    2.1676   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    0.8703   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    2.3762   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    0.8237   -3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.2639   -5.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    2.6285   -6.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    2.9184   -4.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    2.0284   -5.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    4.2808   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.4220   -5.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    3.7833   -3.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.5263   -6.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    0.9609   -4.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -1.6641   -5.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.3047   -5.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -0.5035   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -3.6484   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -0.8455   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -1.3949    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -3.7518    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -2.6252   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   -2.1820    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -4.0588    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050   -3.0695    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757   -2.5336    3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380   -3.0709    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -0.5249    3.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -0.8738    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -0.2652    2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    1.7121    2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    1.2984    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -2.9169   -2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -4.1896   -3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 31 33  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 31 32  1  0
  2 32  1  0
 18 17  1  0
 10 14  1  0
 14 15  1  0
  2  3  1  0
  4  3  2  0
  8  9  1  0
  4  5  1  0
 17 34  1  0
  5  6  2  0
 14 16  1  0
  8  7  1  0
  6  7  1  0
 17 16  1  0
  2  1  1  0
 28 29  1  0
 26 25  1  0
  8 46  1  1
 26 33  1  0
 10 47  1  6
 34 21  1  0
 12 13  1  0
 21 19  1  0
 19 20  2  0
 19 18  1  0
 21 22  1  1
  9 10  1  0
 21 23  1  0
 23 25  1  0
 26 27  1  0
 23 24  1  0
 31 30  1  0
 17 58  1  1
 30 28  1  0
 34 35  1  0
 34 74  1  1
 11 48  1  0
 11 49  1  0
 12 50  1  6
 14 54  1  6
 15 55  1  0
 16 56  1  0
 16 57  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  1
 30 69  1  0
 30 70  1  0
 28 67  1  1
 27 65  1  0
 27 66  1  0
 31 71  1  1
 32 72  1  0
 32 73  1  0
  2 39  1  6
  4 41  1  0
  3 40  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 29 68  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 22 59  1  0
 23 60  1  6
 24 61  1  0
 35 75  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.787   2.255   2.785  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.628   2.108   1.513  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.019   3.489   1.025  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.623   4.092  -0.108  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.745   3.527  -1.102  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.034   2.509  -1.928  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.348   1.780  -2.044  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.757   1.345  -3.466  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.813   0.362  -3.941  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.240   0.810  -5.186  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.556   2.297  -5.295  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.888   2.390  -4.575  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.282   3.795  -4.159  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.260   0.440  -5.298  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.080   1.375  -4.595  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.551  -0.996  -4.823  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.688  -1.131  -3.302  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.996  -0.690  -2.889  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.380  -1.423  -1.801  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.405  -1.221  -1.164  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.325  -2.471  -1.453  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.851  -3.759  -1.115  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.522  -1.911  -0.250  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.350  -2.048   0.927  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.773  -2.694   0.024  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.545  -2.168   1.243  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.788  -3.024   1.492  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.621  -2.431   2.623  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.839  -3.154   2.764  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.915  -0.958   2.365  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.612  -0.207   2.087  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.897   1.263   1.749  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.942  -0.816   0.975  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.597  -2.558  -2.789  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.292  -3.470  -3.658  0.00  0.00           O+0
HETATM   36  H   UNK     0      -0.059   2.932   2.620  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.380   2.655   3.615  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.370   1.293   3.099  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.003   1.604   0.768  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.666   4.059   1.692  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.934   5.118  -0.297  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.236   3.993  -1.172  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.239   2.168  -2.586  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.255   0.870  -1.437  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.162   2.376  -1.617  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.719   0.824  -3.367  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.785   0.264  -5.967  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.611   2.628  -6.337  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.809   2.918  -4.792  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.657   2.028  -5.273  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.513   4.281  -3.552  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.439   4.422  -5.043  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.215   3.783  -3.587  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.539   0.526  -6.355  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.950   0.961  -4.442  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.231  -1.664  -5.204  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.500  -1.305  -5.282  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.030  -0.503  -2.769  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.240  -3.648  -0.222  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.297  -0.846  -0.375  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.076  -1.395   0.860  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.535  -3.752   0.190  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.426  -2.625  -0.852  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.898  -2.182   2.129  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.514  -4.059   1.729  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.405  -3.070   0.585  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.076  -2.534   3.569  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.338  -3.071   1.933  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.446  -0.525   3.220  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.592  -0.874   1.505  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.964  -0.265   2.970  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.494   1.712   2.554  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.511   1.298   0.839  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.432  -2.917  -2.728  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.617  -4.190  -3.075  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2   32    3    1   39                                             
CONECT    3    2    4   40                                                  
CONECT    4    3    5   41                                                  
CONECT    5    4    6   42                                                  
CONECT    6    5    7   43                                                  
CONECT    7    8    6   44   45                                             
CONECT    8   12    9    7   46                                             
CONECT    9    8   10                                                       
CONECT   10   11   14   47    9                                             
CONECT   11   10   12   48   49                                             
CONECT   12   11    8   13   50                                             
CONECT   13   12   51   52   53                                             
CONECT   14   10   15   16   54                                             
CONECT   15   14   55                                                       
CONECT   16   14   17   56   57                                             
CONECT   17   18   34   16   58                                             
CONECT   18   17   19                                                       
CONECT   19   21   20   18                                                  
CONECT   20   19                                                            
CONECT   21   34   19   22   23                                             
CONECT   22   21   59                                                       
CONECT   23   21   25   24   60                                             
CONECT   24   23   61                                                       
CONECT   25   26   23   62   63                                             
CONECT   26   25   33   27   64                                             
CONECT   27   28   26   65   66                                             
CONECT   28   27   29   30   67                                             
CONECT   29   28   68                                                       
CONECT   30   31   28   69   70                                             
CONECT   31   33   32   30   71                                             
CONECT   32   31    2   72   73                                             
CONECT   33   31   26                                                       
CONECT   34   17   21   35   74                                             
CONECT   35   34   75                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
    0.7870    2.2550    2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    2.1078    1.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0193    3.4894    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    4.0917   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    3.5266   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    2.5086   -1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    1.7799   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.3447   -3.4655 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8126    0.3617   -3.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.8101   -5.1861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5562    2.2970   -5.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    2.3900   -4.5752 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2817    3.7953   -4.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    0.4404   -5.2978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0797    1.3750   -4.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -0.9961   -4.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -1.1307   -3.3021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9961   -0.6895   -2.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799   -1.4232   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -1.2207   -1.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -2.4712   -1.4526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8513   -3.7593   -1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -1.9111   -0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3498   -2.0483    0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -2.6940    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -2.1681    1.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7883   -3.0240    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -2.4311    2.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8393   -3.1540    2.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -0.9577    2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -0.2073    2.0872 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8970    1.2632    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -0.8161    0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -2.5581   -2.7891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2918   -3.4698   -3.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    2.9323    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    2.6548    3.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    1.2932    3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    1.6044    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    4.0588    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    5.1179   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    3.9933   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    2.1676   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    0.8703   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    2.3762   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    0.8237   -3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.2639   -5.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    2.6285   -6.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    2.9184   -4.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    2.0284   -5.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    4.2808   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.4220   -5.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    3.7833   -3.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.5263   -6.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    0.9609   -4.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -1.6641   -5.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.3047   -5.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -0.5035   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -3.6484   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -0.8455   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -1.3949    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -3.7518    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -2.6252   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   -2.1820    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -4.0588    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050   -3.0695    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757   -2.5336    3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380   -3.0709    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -0.5249    3.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -0.8738    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -0.2652    2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    1.7121    2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    1.2984    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -2.9169   -2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -4.1896   -3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 31 33  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 31 32  1  0
  2 32  1  0
 18 17  1  0
 10 14  1  0
 14 15  1  0
  2  3  1  0
  4  3  2  0
  8  9  1  0
  4  5  1  0
 17 34  1  0
  5  6  2  0
 14 16  1  0
  8  7  1  0
  6  7  1  0
 17 16  1  0
  2  1  1  0
 28 29  1  0
 26 25  1  0
  8 46  1  1
 26 33  1  0
 10 47  1  6
 34 21  1  0
 12 13  1  0
 21 19  1  0
 19 20  2  0
 19 18  1  0
 21 22  1  1
  9 10  1  0
 21 23  1  0
 23 25  1  0
 26 27  1  0
 23 24  1  0
 31 30  1  0
 17 58  1  1
 30 28  1  0
 34 35  1  0
 34 74  1  1
 11 48  1  0
 11 49  1  0
 12 50  1  6
 14 54  1  6
 15 55  1  0
 16 56  1  0
 16 57  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  1
 30 69  1  0
 30 70  1  0
 28 67  1  1
 27 65  1  0
 27 66  1  0
 31 71  1  1
 32 72  1  0
 32 73  1  0
  2 39  1  6
  4 41  1  0
  3 40  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 29 68  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 22 59  1  0
 23 60  1  6
 24 61  1  0
 35 75  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀O₉

Average Mass

496.5970 Da

Monoisotopic Mass

496.26723 Da

IUPAC Name

(1R,3S,4S,7R,9R,10R,12R,13R,15Z,17Z,19R,21R,23S,27S)-3,4,9,23,27-pentahydroxy-12,19-dimethyl-6,25,26-trioxatetracyclo[19.3.1.1^{4,7}.1^{10,13}]heptacosa-15,17-dien-5-one

Traditional Name

(1R,3S,4S,7R,9R,10R,12R,13R,15Z,17Z,19R,21R,23S,27S)-3,4,9,23,27-pentahydroxy-12,19-dimethyl-6,25,26-trioxatetracyclo[19.3.1.1^{4,7}.1^{10,13}]heptacosa-15,17-dien-5-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H40O9/c1-14-6-4-3-5-7-20-15(2)9-21(34-20)19(28)13-22-24(30)26(32,25(31)35-22)23(29)12-18-11-16(27)10-17(8-14)33-18/h3-6,14-24,27-30,32H,7-13H2,1-2H3/b5-3-,6-4-/t14-,15+,16-,17+,18+,19+,20+,21+,22+,23-,24-,26-/m0/s1

InChI Key

CKAFMOWEDZISNR-RTIAYFKKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lissoclinum	JEOL database	Sikorska, J., et al, J. Org. Chem. 77, 6066 (2012)

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	0.66	ALOGPS
logP	-0.064	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.53	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	127.98 m³·mol⁻¹	ChemAxon
Polarizability	52.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Sikorska, J., et al. (2012). Sikorska, J., et al, J. Org. Chem. 77, 6066 (2012). J. Org. Chem..

Showing NP-Card for deacylmandelalide D (NP0037075)

MOL for NP0037075 (deacylmandelalide D)

3D MOL for NP0037075 (deacylmandelalide D)

3D SDF for NP0037075 (deacylmandelalide D)

3D-SDF for NP0037075 (deacylmandelalide D)

PDB for NP0037075 (deacylmandelalide D)

3D PDB for NP0037075 (deacylmandelalide D)

SMILES for NP0037075 (deacylmandelalide D)

INCHI for NP0037075 (deacylmandelalide D)

Structure for NP0037075 (deacylmandelalide D)

3D Structure for NP0037075 (deacylmandelalide D)