NP-MRD: Showing NP-Card for Ilicifolioside C (NP0026632)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 18:28:15 UTC

Updated at

2021-06-29 23:52:17 UTC

NP-MRD ID

NP0026632

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ilicifolioside C

Provided By

JEOL Database JEOL Logo

Description

Ilicifolioside C is found in Acanthus ilicifolius. Ilicifolioside C was first documented in 2003 (PMID: 14519931). Based on a literature review very few articles have been published on Ilicifolioside C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120283D          

 84 86  0  0  0  0            999 V2000
   -1.7443   -1.4557   -4.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -1.2871   -2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862   -0.1858   -2.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9614    0.7196   -1.4230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8546    1.5721   -2.3313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8376    2.4373   -1.5368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0287    1.6403   -1.0132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8514    2.4747   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4899    3.4723   -0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    2.0307    1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -0.7500   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -1.3593   -1.7790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7676   -2.7287   -2.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -3.4175   -2.6695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3882   -4.8280   -3.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2405   -4.7371   -3.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -3.4436   -1.7137 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1946   -4.0752   -2.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -2.0093   -1.3288 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5303   -2.0760   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -1.2530   -0.7606 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5737    0.1319   -0.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.4173    0.7111 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1278    1.1235    1.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    1.4679    2.7812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4150    2.0437    3.5878 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5559    0.9863    4.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893    0.6763    3.1020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5558    1.6115    3.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.3591    2.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2756   -0.0184    2.7486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3699   -0.3133    1.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -1.0834    2.5460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7069   -2.3759    2.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -0.7704    3.3748 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0674   -1.7304    3.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    2.4697    2.6474 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2584    2.8652    3.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753    1.8019    1.8532 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9484    2.7300    1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    1.2845    0.5074 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4184    0.5253   -0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -0.7837   -4.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -2.2839   -4.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564   -1.9966   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    0.4361   -2.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    1.3841   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685    0.1061   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    0.9454   -3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129    2.2325   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    3.2349   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163    2.9377   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    0.7341   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767    1.3134   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4049    2.6745    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -0.8351   -2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -2.9068   -3.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -5.3743   -2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -5.4043   -3.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -4.0703   -3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -4.0100   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -3.8979   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -1.4836   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -1.1871   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -1.6831    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.5057    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    0.5539    3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    2.7887    3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    2.5249    4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323    0.7554    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258    2.1336    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    1.4736    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -0.0730    3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    0.4596    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -1.1678    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -2.4432    2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   -0.9021    4.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -2.5980    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    3.3737    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207    3.7641    3.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    0.9766    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3653    2.8775    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    2.1244   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873    1.1327   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
  5  4  1  0  0  0  0
 15 16  1  0  0  0  0
  3 11  1  0  0  0  0
 10  8  1  0  0  0  0
  4  3  1  0  0  0  0
  7  6  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  2  3  0  0  0
  6  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8  7  1  0  0  0  0
 23 41  1  0  0  0  0
 41 39  1  0  0  0  0
 39 37  1  0  0  0  0
 37 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
  3 46  1  6  0  0  0
 26 27  1  0  0  0  0
 12 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 28 35  1  0  0  0  0
 35 33  1  0  0  0  0
 33 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 12 11  1  0  0  0  0
 14 15  1  0  0  0  0
 25 26  1  0  0  0  0
 23 22  1  0  0  0  0
 28 27  1  0  0  0  0
 10 55  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  2 45  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 12 56  1  6  0  0  0
 17 61  1  1  0  0  0
 18 62  1  0  0  0  0
 19 63  1  6  0  0  0
 20 64  1  0  0  0  0
 21 65  1  1  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 14 57  1  6  0  0  0
 16 60  1  0  0  0  0
 23 66  1  1  0  0  0
 37 79  1  6  0  0  0
 38 80  1  0  0  0  0
 39 81  1  1  0  0  0
 40 82  1  0  0  0  0
 41 83  1  6  0  0  0
 42 84  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 25 67  1  1  0  0  0
 28 70  1  6  0  0  0
 31 73  1  1  0  0  0
 32 74  1  0  0  0  0
 33 75  1  6  0  0  0
 34 76  1  0  0  0  0
 35 77  1  1  0  0  0
 36 78  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  END

     RDKit          3D

 84 86  0  0  0  0  0  0  0  0999 V2000
   -1.7443   -1.4557   -4.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -1.2871   -2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862   -0.1858   -2.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9614    0.7196   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    1.5721   -2.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    2.4373   -1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    1.6403   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514    2.4747   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4899    3.4723   -0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    2.0307    1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -0.7500   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -1.3593   -1.7790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7676   -2.7287   -2.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -3.4175   -2.6695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3882   -4.8280   -3.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -4.7371   -3.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -3.4436   -1.7137 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1946   -4.0752   -2.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -2.0093   -1.3288 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5303   -2.0760   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -1.2530   -0.7606 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5737    0.1319   -0.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.4173    0.7111 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1278    1.1235    1.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    1.4679    2.7812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4150    2.0437    3.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    0.9863    4.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893    0.6763    3.1020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5558    1.6115    3.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.3591    2.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -0.0184    2.7486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3699   -0.3133    1.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -1.0834    2.5460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7069   -2.3759    2.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -0.7704    3.3748 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0674   -1.7304    3.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    2.4697    2.6474 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2584    2.8652    3.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753    1.8019    1.8532 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9484    2.7300    1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    1.2845    0.5074 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4184    0.5253   -0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -0.7837   -4.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -2.2839   -4.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564   -1.9966   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    0.4361   -2.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    1.3841   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685    0.1061   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    0.9454   -3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129    2.2325   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    3.2349   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163    2.9377   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    0.7341   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767    1.3134   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4049    2.6745    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -0.8351   -2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -2.9068   -3.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -5.3743   -2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -5.4043   -3.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -4.0703   -3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -4.0100   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -3.8979   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -1.4836   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -1.1871   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -1.6831    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.5057    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    0.5539    3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    2.7887    3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    2.5249    4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323    0.7554    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258    2.1336    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    1.4736    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -0.0730    3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    0.4596    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -1.1678    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -2.4432    2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   -0.9021    4.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -2.5980    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    3.3737    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207    3.7641    3.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    0.9766    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3653    2.8775    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    2.1244   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873    1.1327   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
  5  4  1  0
 15 16  1  0
  3 11  1  0
 10  8  1  0
  4  3  1  0
  7  6  1  0
  3  2  1  0
  2  1  2  3
  6  5  1  0
  8  9  2  0
  8  7  1  0
 23 41  1  0
 41 39  1  0
 39 37  1  0
 37 25  1  0
 25 24  1  0
 24 23  1  0
 37 38  1  0
 39 40  1  0
 41 42  1  0
  3 46  1  6
 26 27  1  0
 12 21  1  0
 21 19  1  0
 19 17  1  0
 17 14  1  0
 14 13  1  0
 13 12  1  0
 17 18  1  0
 19 20  1  0
 28 35  1  0
 35 33  1  0
 33 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 31 32  1  0
 33 34  1  0
 35 36  1  0
 12 11  1  0
 14 15  1  0
 25 26  1  0
 23 22  1  0
 28 27  1  0
 10 55  1  0
  7 53  1  0
  7 54  1  0
  6 51  1  0
  6 52  1  0
  5 49  1  0
  5 50  1  0
  4 47  1  0
  4 48  1  0
  2 45  1  0
  1 43  1  0
  1 44  1  0
 12 56  1  6
 17 61  1  1
 18 62  1  0
 19 63  1  6
 20 64  1  0
 21 65  1  1
 15 58  1  0
 15 59  1  0
 14 57  1  6
 16 60  1  0
 23 66  1  1
 37 79  1  6
 38 80  1  0
 39 81  1  1
 40 82  1  0
 41 83  1  6
 42 84  1  0
 26 68  1  0
 26 69  1  0
 25 67  1  1
 28 70  1  6
 31 73  1  1
 32 74  1  0
 33 75  1  6
 34 76  1  0
 35 77  1  1
 36 78  1  0
 30 71  1  0
 30 72  1  0
M  END


  Mrv1652306192120283D          

 84 86  0  0  0  0            999 V2000
   -1.7443   -1.4557   -4.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -1.2871   -2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862   -0.1858   -2.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9614    0.7196   -1.4230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8546    1.5721   -2.3313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8376    2.4373   -1.5368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0287    1.6403   -1.0132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8514    2.4747   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4899    3.4723   -0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    2.0307    1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -0.7500   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -1.3593   -1.7790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7676   -2.7287   -2.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -3.4175   -2.6695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3882   -4.8280   -3.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2405   -4.7371   -3.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -3.4436   -1.7137 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1946   -4.0752   -2.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -2.0093   -1.3288 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5303   -2.0760   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -1.2530   -0.7606 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5737    0.1319   -0.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.4173    0.7111 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1278    1.1235    1.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    1.4679    2.7812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4150    2.0437    3.5878 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5559    0.9863    4.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893    0.6763    3.1020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5558    1.6115    3.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.3591    2.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2756   -0.0184    2.7486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3699   -0.3133    1.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -1.0834    2.5460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7069   -2.3759    2.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -0.7704    3.3748 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0674   -1.7304    3.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    2.4697    2.6474 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2584    2.8652    3.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753    1.8019    1.8532 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9484    2.7300    1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    1.2845    0.5074 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4184    0.5253   -0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -0.7837   -4.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -2.2839   -4.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564   -1.9966   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    0.4361   -2.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    1.3841   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685    0.1061   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    0.9454   -3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129    2.2325   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    3.2349   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163    2.9377   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    0.7341   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767    1.3134   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4049    2.6745    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -0.8351   -2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -2.9068   -3.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -5.3743   -2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -5.4043   -3.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -4.0703   -3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -4.0100   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -3.8979   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -1.4836   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -1.1871   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -1.6831    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.5057    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    0.5539    3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    2.7887    3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    2.5249    4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323    0.7554    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258    2.1336    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    1.4736    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -0.0730    3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    0.4596    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -1.1678    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -2.4432    2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   -0.9021    4.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -2.5980    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    3.3737    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207    3.7641    3.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    0.9766    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3653    2.8775    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    2.1244   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873    1.1327   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
  5  4  1  0  0  0  0
 15 16  1  0  0  0  0
  3 11  1  0  0  0  0
 10  8  1  0  0  0  0
  4  3  1  0  0  0  0
  7  6  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  2  3  0  0  0
  6  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8  7  1  0  0  0  0
 23 41  1  0  0  0  0
 41 39  1  0  0  0  0
 39 37  1  0  0  0  0
 37 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
  3 46  1  6  0  0  0
 26 27  1  0  0  0  0
 12 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 28 35  1  0  0  0  0
 35 33  1  0  0  0  0
 33 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 12 11  1  0  0  0  0
 14 15  1  0  0  0  0
 25 26  1  0  0  0  0
 23 22  1  0  0  0  0
 28 27  1  0  0  0  0
 10 55  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  2 45  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 12 56  1  6  0  0  0
 17 61  1  1  0  0  0
 18 62  1  0  0  0  0
 19 63  1  6  0  0  0
 20 64  1  0  0  0  0
 21 65  1  1  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 14 57  1  6  0  0  0
 16 60  1  0  0  0  0
 23 66  1  1  0  0  0
 37 79  1  6  0  0  0
 38 80  1  0  0  0  0
 39 81  1  1  0  0  0
 40 82  1  0  0  0  0
 41 83  1  6  0  0  0
 42 84  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 25 67  1  1  0  0  0
 28 70  1  6  0  0  0
 31 73  1  1  0  0  0
 32 74  1  0  0  0  0
 33 75  1  6  0  0  0
 34 76  1  0  0  0  0
 35 77  1  1  0  0  0
 36 78  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])=C([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O17/c1-2-10(5-3-4-6-14(28)29)39-25-22(19(34)16(31)12(7-26)40-25)42-24-21(36)18(33)17(32)13(41-24)9-38-23-20(35)15(30)11(27)8-37-23/h2,10-13,15-27,30-36H,1,3-9H2,(H,28,29)/t10-,11+,12+,13+,15-,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+/m0/s1

> <INCHI_KEY>
WHIYEEOTOKLQHR-IUPWCWCHSA-N

> <FORMULA>
C25H42O17

> <MOLECULAR_WEIGHT>
614.594

> <EXACT_MASS>
614.242199892

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.95320059879235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}oct-7-enoic acid

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-3.5169375906666676

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.876581382649784

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.163239621686612

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486682431497757

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
133.11260000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}oct-7-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 86  0  0  0  0  0  0  0  0999 V2000
   -1.7443   -1.4557   -4.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -1.2871   -2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862   -0.1858   -2.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9614    0.7196   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    1.5721   -2.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    2.4373   -1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    1.6403   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514    2.4747   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4899    3.4723   -0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    2.0307    1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -0.7500   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -1.3593   -1.7790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7676   -2.7287   -2.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -3.4175   -2.6695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3882   -4.8280   -3.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -4.7371   -3.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -3.4436   -1.7137 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1946   -4.0752   -2.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -2.0093   -1.3288 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5303   -2.0760   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -1.2530   -0.7606 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5737    0.1319   -0.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.4173    0.7111 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1278    1.1235    1.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    1.4679    2.7812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4150    2.0437    3.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    0.9863    4.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893    0.6763    3.1020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5558    1.6115    3.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.3591    2.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -0.0184    2.7486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3699   -0.3133    1.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -1.0834    2.5460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7069   -2.3759    2.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -0.7704    3.3748 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0674   -1.7304    3.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    2.4697    2.6474 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2584    2.8652    3.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753    1.8019    1.8532 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9484    2.7300    1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    1.2845    0.5074 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4184    0.5253   -0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -0.7837   -4.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -2.2839   -4.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564   -1.9966   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    0.4361   -2.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    1.3841   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685    0.1061   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    0.9454   -3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129    2.2325   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    3.2349   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163    2.9377   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    0.7341   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767    1.3134   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4049    2.6745    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -0.8351   -2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -2.9068   -3.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -5.3743   -2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -5.4043   -3.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -4.0703   -3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -4.0100   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -3.8979   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -1.4836   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -1.1871   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -1.6831    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.5057    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    0.5539    3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    2.7887    3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    2.5249    4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323    0.7554    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258    2.1336    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    1.4736    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -0.0730    3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    0.4596    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -1.1678    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -2.4432    2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   -0.9021    4.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -2.5980    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    3.3737    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207    3.7641    3.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    0.9766    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3653    2.8775    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    2.1244   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873    1.1327   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
  5  4  1  0
 15 16  1  0
  3 11  1  0
 10  8  1  0
  4  3  1  0
  7  6  1  0
  3  2  1  0
  2  1  2  3
  6  5  1  0
  8  9  2  0
  8  7  1  0
 23 41  1  0
 41 39  1  0
 39 37  1  0
 37 25  1  0
 25 24  1  0
 24 23  1  0
 37 38  1  0
 39 40  1  0
 41 42  1  0
  3 46  1  6
 26 27  1  0
 12 21  1  0
 21 19  1  0
 19 17  1  0
 17 14  1  0
 14 13  1  0
 13 12  1  0
 17 18  1  0
 19 20  1  0
 28 35  1  0
 35 33  1  0
 33 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 31 32  1  0
 33 34  1  0
 35 36  1  0
 12 11  1  0
 14 15  1  0
 25 26  1  0
 23 22  1  0
 28 27  1  0
 10 55  1  0
  7 53  1  0
  7 54  1  0
  6 51  1  0
  6 52  1  0
  5 49  1  0
  5 50  1  0
  4 47  1  0
  4 48  1  0
  2 45  1  0
  1 43  1  0
  1 44  1  0
 12 56  1  6
 17 61  1  1
 18 62  1  0
 19 63  1  6
 20 64  1  0
 21 65  1  1
 15 58  1  0
 15 59  1  0
 14 57  1  6
 16 60  1  0
 23 66  1  1
 37 79  1  6
 38 80  1  0
 39 81  1  1
 40 82  1  0
 41 83  1  6
 42 84  1  0
 26 68  1  0
 26 69  1  0
 25 67  1  1
 28 70  1  6
 31 73  1  1
 32 74  1  0
 33 75  1  6
 34 76  1  0
 35 77  1  1
 36 78  1  0
 30 71  1  0
 30 72  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.744  -1.456  -4.234  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.725  -1.287  -2.905  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.986  -0.186  -2.192  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.961   0.720  -1.423  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.855   1.572  -2.331  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.838   2.437  -1.537  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.029   1.640  -1.013  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.851   2.475  -0.074  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.490   3.472  -0.361  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.818   2.031   1.202  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.105  -0.750  -1.214  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.062  -1.359  -1.779  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.768  -2.729  -2.063  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.871  -3.418  -2.670  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.388  -4.828  -3.018  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.241  -4.737  -3.868  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.063  -3.444  -1.714  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.195  -4.075  -2.317  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.438  -2.009  -1.329  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.530  -2.076  -0.396  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.223  -1.253  -0.761  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.574   0.132  -0.584  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.111   0.417   0.711  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.128   1.123   1.463  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.590   1.468   2.781  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.415   2.044   3.588  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.556   0.986   4.027  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.489   0.676   3.102  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.556   1.611   3.311  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.678   1.359   2.474  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.276  -0.018   2.749  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.370  -0.313   1.877  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.198  -1.083   2.546  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.707  -2.376   2.919  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.953  -0.770   3.375  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.067  -1.730   3.043  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.748   2.470   2.647  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.258   2.865   3.922  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.875   1.802   1.853  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.948   2.730   1.624  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.368   1.285   0.507  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.418   0.525  -0.129  0.00  0.00           O+0
HETATM   43  H   UNK     0      -1.219  -0.784  -4.905  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.288  -2.284  -4.680  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.256  -1.997  -2.274  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.409   0.436  -2.888  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.379   1.384  -0.771  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.568   0.106  -0.746  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.410   0.945  -3.038  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.213   2.232  -2.928  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.212   3.235  -2.191  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.316   2.938  -0.711  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.704   0.734  -0.496  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.677   1.313  -1.834  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.405   2.675   1.660  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.342  -0.835  -2.703  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.126  -2.907  -3.608  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.082  -5.374  -2.119  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.157  -5.404  -3.540  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.337  -4.070  -3.445  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.818  -4.010  -0.806  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.939  -3.898  -1.705  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.835  -1.484  -2.208  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.955  -1.187  -0.404  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.902  -1.683   0.197  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.377  -0.506   1.242  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.927   0.554   3.289  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.851   2.789   3.015  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.784   2.525   4.499  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.132   0.755   2.070  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.426   2.134   2.673  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.393   1.474   1.423  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.653  -0.073   3.777  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.972   0.460   1.881  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.935  -1.168   1.484  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.573  -2.443   2.468  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.167  -0.902   4.443  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.378  -2.598   3.115  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.409   3.374   2.125  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.621   3.764   3.819  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.315   0.977   2.428  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.365   2.878   2.494  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.144   2.124  -0.162  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.187   1.133  -0.136  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2    3    1   45                                                  
CONECT    3   11    4    2   46                                             
CONECT    4    5    3   47   48                                             
CONECT    5    4    6   49   50                                             
CONECT    6    7    5   51   52                                             
CONECT    7    6    8   53   54                                             
CONECT    8   10    9    7                                                  
CONECT    9    8                                                            
CONECT   10    8   55                                                       
CONECT   11    3   12                                                       
CONECT   12   21   13   11   56                                             
CONECT   13   14   12                                                       
CONECT   14   17   13   15   57                                             
CONECT   15   16   14   58   59                                             
CONECT   16   15   60                                                       
CONECT   17   19   14   18   61                                             
CONECT   18   17   62                                                       
CONECT   19   21   17   20   63                                             
CONECT   20   19   64                                                       
CONECT   21   22   12   19   65                                             
CONECT   22   21   23                                                       
CONECT   23   41   24   22   66                                             
CONECT   24   25   23                                                       
CONECT   25   37   24   26   67                                             
CONECT   26   27   25   68   69                                             
CONECT   27   26   28                                                       
CONECT   28   35   29   27   70                                             
CONECT   29   30   28                                                       
CONECT   30   31   29   71   72                                             
CONECT   31   33   30   32   73                                             
CONECT   32   31   74                                                       
CONECT   33   35   31   34   75                                             
CONECT   34   33   76                                                       
CONECT   35   28   33   36   77                                             
CONECT   36   35   78                                                       
CONECT   37   39   25   38   79                                             
CONECT   38   37   80                                                       
CONECT   39   41   37   40   81                                             
CONECT   40   39   82                                                       
CONECT   41   23   39   42   83                                             
CONECT   42   41   84                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   28                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  172    0
END

RDKit          3D

84 86  0  0  0  0  0  0  0  0999 V2000
   -1.7443   -1.4557   -4.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -1.2871   -2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862   -0.1858   -2.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9614    0.7196   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    1.5721   -2.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    2.4373   -1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    1.6403   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514    2.4747   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4899    3.4723   -0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    2.0307    1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -0.7500   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -1.3593   -1.7790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7676   -2.7287   -2.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -3.4175   -2.6695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3882   -4.8280   -3.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -4.7371   -3.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -3.4436   -1.7137 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1946   -4.0752   -2.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -2.0093   -1.3288 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5303   -2.0760   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -1.2530   -0.7606 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5737    0.1319   -0.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.4173    0.7111 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1278    1.1235    1.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    1.4679    2.7812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4150    2.0437    3.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    0.9863    4.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893    0.6763    3.1020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5558    1.6115    3.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.3591    2.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -0.0184    2.7486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3699   -0.3133    1.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -1.0834    2.5460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7069   -2.3759    2.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -0.7704    3.3748 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0674   -1.7304    3.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    2.4697    2.6474 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2584    2.8652    3.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753    1.8019    1.8532 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9484    2.7300    1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    1.2845    0.5074 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4184    0.5253   -0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -0.7837   -4.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -2.2839   -4.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564   -1.9966   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    0.4361   -2.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    1.3841   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685    0.1061   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    0.9454   -3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129    2.2325   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    3.2349   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163    2.9377   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    0.7341   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767    1.3134   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4049    2.6745    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -0.8351   -2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -2.9068   -3.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -5.3743   -2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -5.4043   -3.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -4.0703   -3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -4.0100   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -3.8979   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -1.4836   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -1.1871   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -1.6831    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.5057    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    0.5539    3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    2.7887    3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    2.5249    4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323    0.7554    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258    2.1336    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    1.4736    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -0.0730    3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    0.4596    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -1.1678    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -2.4432    2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   -0.9021    4.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -2.5980    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    3.3737    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207    3.7641    3.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    0.9766    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3653    2.8775    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    2.1244   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873    1.1327   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
  5  4  1  0
 15 16  1  0
  3 11  1  0
 10  8  1  0
  4  3  1  0
  7  6  1  0
  3  2  1  0
  2  1  2  3
  6  5  1  0
  8  9  2  0
  8  7  1  0
 23 41  1  0
 41 39  1  0
 39 37  1  0
 37 25  1  0
 25 24  1  0
 24 23  1  0
 37 38  1  0
 39 40  1  0
 41 42  1  0
  3 46  1  6
 26 27  1  0
 12 21  1  0
 21 19  1  0
 19 17  1  0
 17 14  1  0
 14 13  1  0
 13 12  1  0
 17 18  1  0
 19 20  1  0
 28 35  1  0
 35 33  1  0
 33 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 31 32  1  0
 33 34  1  0
 35 36  1  0
 12 11  1  0
 14 15  1  0
 25 26  1  0
 23 22  1  0
 28 27  1  0
 10 55  1  0
  7 53  1  0
  7 54  1  0
  6 51  1  0
  6 52  1  0
  5 49  1  0
  5 50  1  0
  4 47  1  0
  4 48  1  0
  2 45  1  0
  1 43  1  0
  1 44  1  0
 12 56  1  6
 17 61  1  1
 18 62  1  0
 19 63  1  6
 20 64  1  0
 21 65  1  1
 15 58  1  0
 15 59  1  0
 14 57  1  6
 16 60  1  0
 23 66  1  1
 37 79  1  6
 38 80  1  0
 39 81  1  1
 40 82  1  0
 41 83  1  6
 42 84  1  0
 26 68  1  0
 26 69  1  0
 25 67  1  1
 28 70  1  6
 31 73  1  1
 32 74  1  0
 33 75  1  6
 34 76  1  0
 35 77  1  1
 36 78  1  0
 30 71  1  0
 30 72  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₂O₁₇

Average Mass

614.5940 Da

Monoisotopic Mass

614.24220 Da

IUPAC Name

(6R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}oct-7-enoic acid

Traditional Name

(6R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}oct-7-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])=C([H])[H]

InChI Identifier

InChI=1S/C25H42O17/c1-2-10(5-3-4-6-14(28)29)39-25-22(19(34)16(31)12(7-26)40-25)42-24-21(36)18(33)17(32)13(41-24)9-38-23-20(35)15(30)11(27)8-37-23/h2,10-13,15-27,30-36H,1,3-9H2,(H,28,29)/t10-,11+,12+,13+,15-,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+/m0/s1

InChI Key

WHIYEEOTOKLQHR-IUPWCWCHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Acanthus ilicifolius	JEOL database	Wu, J., et al, Chem. Pharm. Bull. 51, 1201 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Glycosyl compound
O-glycosyl compound
Medium-chain fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Oxane
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Organic oxide
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-2.2	ALOGPS
logP	-3.5	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	133.11 m³·mol⁻¹	ChemAxon
Polarizability	59.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9289884

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11114751

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu J, Zhang S, Huang J, Xiao Q, Li Q, Long L, Huang L: New aliphatic alcohol and (Z)-4-coumaric acid glycosides from Acanthus ilicifolius. Chem Pharm Bull (Tokyo). 2003 Oct;51(10):1201-3. doi: 10.1248/cpb.51.1201. [PubMed:14519931 ]
Wu, J., et al. (2003). Wu, J., et al, Chem. Pharm. Bull. 51, 1201 (2003). Chem. Pharm. Bull..

Showing NP-Card for Ilicifolioside C (NP0026632)

MOL for NP0026632 (Ilicifolioside C)

3D MOL for NP0026632 (Ilicifolioside C)

3D SDF for NP0026632 (Ilicifolioside C)

3D-SDF for NP0026632 (Ilicifolioside C)

PDB for NP0026632 (Ilicifolioside C)

3D PDB for NP0026632 (Ilicifolioside C)

SMILES for NP0026632 (Ilicifolioside C)

INCHI for NP0026632 (Ilicifolioside C)

Structure for NP0026632 (Ilicifolioside C)

3D Structure for NP0026632 (Ilicifolioside C)