NP-MRD: Showing NP-Card for gallomyrtucommulone A (NP0031871)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:49:40 UTC

Updated at

2021-06-30 00:00:43 UTC

NP-MRD ID

NP0031871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gallomyrtucommulone A

Provided By

JEOL Database JEOL Logo

Description

Gallomyrtucommulone A belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. gallomyrtucommulone A is found in Myrtus communis. gallomyrtucommulone A was first documented in 2006 (Appendino, G., et al.). Based on a literature review very few articles have been published on Gallomyrtucommulone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100493D          

 78 80  0  0  0  0            999 V2000
    6.1813   -2.3866    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736   -1.2052    0.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1623   -0.7750   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840   -1.5064   -0.3677 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3536   -1.7869    0.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0847   -0.9092    1.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -3.2264    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -3.4673    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -4.3248   -0.4233 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6663   -5.0585   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -5.3015   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -3.8139   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -4.5258   -2.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -2.4512   -2.1858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9373   -2.7055   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -1.7966   -3.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -1.5518   -0.9218 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2395   -0.1671   -1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.6001   -0.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0561    0.2399   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    0.9738   -0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4470    0.4209   -1.3077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6293    0.9704   -0.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.4643    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841   -0.4478    1.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    1.1745    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697    0.5551    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771    1.2010    2.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6925    0.5983    3.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3576    2.4511    2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4530    3.0626    2.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6308    3.0731    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461    4.3077    0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194    2.4449    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    2.4830   -0.9508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9946    3.2684   -0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    2.9444   -0.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5813    4.3213   -0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    2.0799   -0.9813 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7462    2.4958   -0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -2.5874    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567   -2.1767    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -3.2948    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512   -0.3603    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511   -1.5775   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9855    0.1032   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395   -0.5100    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -0.6170   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -2.3295   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -1.4249    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -4.3602   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -5.7833   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -5.6000    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -4.8265   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -5.6499    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -6.1863   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -3.3883   -3.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -3.1619   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -1.7735   -3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -0.8322   -3.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -1.6401   -3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -2.4296   -4.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -1.7758   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    0.4142    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    0.7942    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -0.6757   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    0.6571   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794   -0.4210    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4073    1.2323    3.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5179    3.9145    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4314    4.6221    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    2.9323   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361    2.6896   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    4.1897   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    2.9264    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    4.5018   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    2.2505   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    1.7683   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  6  0  0  0
 30 28  1  0  0  0  0
 12  9  1  0  0  0  0
 28 27  2  0  0  0  0
 17 18  1  0  0  0  0
 27 26  1  0  0  0  0
  9  7  1  0  0  0  0
 26 34  2  0  0  0  0
 34 32  1  0  0  0  0
  5  4  1  0  0  0  0
 26 24  1  0  0  0  0
  7  5  1  0  0  0  0
 24 23  1  0  0  0  0
  5  6  1  1  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 14 16  1  0  0  0  0
 32 33  1  0  0  0  0
  7  8  2  0  0  0  0
 24 25  2  0  0  0  0
  9 11  1  6  0  0  0
 23 22  1  0  0  0  0
 17 14  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
  4  2  1  0  0  0  0
 12 13  2  0  0  0  0
  2  1  1  0  0  0  0
 17  5  1  0  0  0  0
  2  3  1  0  0  0  0
 21 20  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  1  0  0  0  0
 39 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 37 38  1  0  0  0  0
 19 18  1  0  0  0  0
 14 12  1  0  0  0  0
 35 36  1  0  0  0  0
 32 30  2  0  0  0  0
 39 40  1  0  0  0  0
 17 63  1  1  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  6 50  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
  2 44  1  1  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
 27 68  1  0  0  0  0
 34 72  1  0  0  0  0
 29 69  1  0  0  0  0
 31 70  1  0  0  0  0
 33 71  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 21 65  1  1  0  0  0
 35 73  1  6  0  0  0
 37 75  1  1  0  0  0
 39 77  1  6  0  0  0
 19 64  1  1  0  0  0
 38 76  1  0  0  0  0
 36 74  1  0  0  0  0
 40 78  1  0  0  0  0
M  END

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
    6.1813   -2.3866    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736   -1.2052    0.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1623   -0.7750   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840   -1.5064   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -1.7869    0.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0847   -0.9092    1.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -3.2264    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -3.4673    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -4.3248   -0.4233 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6663   -5.0585   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -5.3015   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -3.8139   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -4.5258   -2.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -2.4512   -2.1858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9373   -2.7055   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -1.7966   -3.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -1.5518   -0.9218 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2395   -0.1671   -1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.6001   -0.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0561    0.2399   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    0.9738   -0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4470    0.4209   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    0.9704   -0.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.4643    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841   -0.4478    1.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    1.1745    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697    0.5551    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771    1.2010    2.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6925    0.5983    3.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3576    2.4511    2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4530    3.0626    2.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6308    3.0731    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461    4.3077    0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194    2.4449    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    2.4830   -0.9508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9946    3.2684   -0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    2.9444   -0.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5813    4.3213   -0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    2.0799   -0.9813 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7462    2.4958   -0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -2.5874    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567   -2.1767    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -3.2948    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512   -0.3603    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511   -1.5775   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9855    0.1032   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395   -0.5100    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -0.6170   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -2.3295   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -1.4249    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -4.3602   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -5.7833   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -5.6000    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -4.8265   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -5.6499    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -6.1863   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -3.3883   -3.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -3.1619   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -1.7735   -3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -0.8322   -3.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -1.6401   -3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -2.4296   -4.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -1.7758   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    0.4142    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    0.7942    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -0.6757   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    0.6571   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794   -0.4210    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4073    1.2323    3.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5179    3.9145    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4314    4.6221    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    2.9323   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361    2.6896   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    4.1897   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    2.9264    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    4.5018   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    2.2505   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    1.7683   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  6
 30 28  1  0
 12  9  1  0
 28 27  2  0
 17 18  1  0
 27 26  1  0
  9  7  1  0
 26 34  2  0
 34 32  1  0
  5  4  1  0
 26 24  1  0
  7  5  1  0
 24 23  1  0
  5  6  1  1
 28 29  1  0
 30 31  1  0
 14 16  1  0
 32 33  1  0
  7  8  2  0
 24 25  2  0
  9 11  1  6
 23 22  1  0
 17 14  1  0
 21 22  1  0
 21 35  1  0
  4  2  1  0
 12 13  2  0
  2  1  1  0
 17  5  1  0
  2  3  1  0
 21 20  1  0
 35 37  1  0
 37 39  1  0
 39 19  1  0
 19 20  1  0
  9 10  1  0
 37 38  1  0
 19 18  1  0
 14 12  1  0
 35 36  1  0
 32 30  2  0
 39 40  1  0
 17 63  1  1
 10 51  1  0
 10 52  1  0
 10 53  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
  4 48  1  0
  4 49  1  0
  6 50  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 11 54  1  0
 11 55  1  0
 11 56  1  0
  2 44  1  1
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
 27 68  1  0
 34 72  1  0
 29 69  1  0
 31 70  1  0
 33 71  1  0
 22 66  1  0
 22 67  1  0
 21 65  1  1
 35 73  1  6
 37 75  1  1
 39 77  1  6
 19 64  1  1
 38 76  1  0
 36 74  1  0
 40 78  1  0
M  END


  Mrv1652306202100493D          

 78 80  0  0  0  0            999 V2000
    6.1813   -2.3866    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736   -1.2052    0.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1623   -0.7750   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840   -1.5064   -0.3677 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3536   -1.7869    0.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0847   -0.9092    1.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -3.2264    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -3.4673    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -4.3248   -0.4233 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6663   -5.0585   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -5.3015   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -3.8139   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -4.5258   -2.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -2.4512   -2.1858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9373   -2.7055   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -1.7966   -3.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -1.5518   -0.9218 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2395   -0.1671   -1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.6001   -0.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0561    0.2399   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    0.9738   -0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4470    0.4209   -1.3077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6293    0.9704   -0.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.4643    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841   -0.4478    1.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    1.1745    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697    0.5551    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771    1.2010    2.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6925    0.5983    3.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3576    2.4511    2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4530    3.0626    2.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6308    3.0731    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461    4.3077    0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194    2.4449    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    2.4830   -0.9508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9946    3.2684   -0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    2.9444   -0.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5813    4.3213   -0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    2.0799   -0.9813 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7462    2.4958   -0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -2.5874    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567   -2.1767    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -3.2948    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512   -0.3603    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511   -1.5775   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9855    0.1032   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395   -0.5100    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -0.6170   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -2.3295   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -1.4249    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -4.3602   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -5.7833   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -5.6000    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -4.8265   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -5.6499    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -6.1863   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -3.3883   -3.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -3.1619   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -1.7735   -3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -0.8322   -3.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -1.6401   -3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -2.4296   -4.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -1.7758   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    0.4142    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    0.7942    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -0.6757   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    0.6571   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794   -0.4210    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4073    1.2323    3.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5179    3.9145    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4314    4.6221    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    2.9323   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361    2.6896   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    4.1897   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    2.9264    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    4.5018   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    2.2505   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    1.7683   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  6  0  0  0
 30 28  1  0  0  0  0
 12  9  1  0  0  0  0
 28 27  2  0  0  0  0
 17 18  1  0  0  0  0
 27 26  1  0  0  0  0
  9  7  1  0  0  0  0
 26 34  2  0  0  0  0
 34 32  1  0  0  0  0
  5  4  1  0  0  0  0
 26 24  1  0  0  0  0
  7  5  1  0  0  0  0
 24 23  1  0  0  0  0
  5  6  1  1  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 14 16  1  0  0  0  0
 32 33  1  0  0  0  0
  7  8  2  0  0  0  0
 24 25  2  0  0  0  0
  9 11  1  6  0  0  0
 23 22  1  0  0  0  0
 17 14  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
  4  2  1  0  0  0  0
 12 13  2  0  0  0  0
  2  1  1  0  0  0  0
 17  5  1  0  0  0  0
  2  3  1  0  0  0  0
 21 20  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  1  0  0  0  0
 39 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 37 38  1  0  0  0  0
 19 18  1  0  0  0  0
 14 12  1  0  0  0  0
 35 36  1  0  0  0  0
 32 30  2  0  0  0  0
 39 40  1  0  0  0  0
 17 63  1  1  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  6 50  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
  2 44  1  1  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
 27 68  1  0  0  0  0
 34 72  1  0  0  0  0
 29 69  1  0  0  0  0
 31 70  1  0  0  0  0
 33 71  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 21 65  1  1  0  0  0
 35 73  1  6  0  0  0
 37 75  1  1  0  0  0
 39 77  1  6  0  0  0
 19 64  1  1  0  0  0
 38 76  1  0  0  0  0
 36 74  1  0  0  0  0
 40 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1O[H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@](O[H])(C(=O)C(C(=O)C2(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O13/c1-11(2)9-27(37)23(36)25(3,4)22(35)26(5,6)24(27)40-21-19(33)18(32)17(31)15(39-21)10-38-20(34)12-7-13(28)16(30)14(29)8-12/h7-8,11,15,17-19,21,24,28-33,37H,9-10H2,1-6H3/t15-,17-,18+,19-,21+,24+,27+/m1/s1

> <INCHI_KEY>
WCCHBRULTMYRJM-JWAGBJCSSA-N

> <FORMULA>
C27H38O13

> <MOLECULAR_WEIGHT>
570.588

> <EXACT_MASS>
570.231241284

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.49778524994173

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,2R)-2-hydroxy-4,4,6,6-tetramethyl-2-(2-methylpropyl)-3,5-dioxocyclohexyl]oxy}oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
2.729494276666667

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.176253447704122

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107817966121084

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649092701068575

> <JCHEM_POLAR_SURFACE_AREA>
220.50999999999996

> <JCHEM_REFRACTIVITY>
136.3562

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,2R)-2-hydroxy-4,4,6,6-tetramethyl-2-(2-methylpropyl)-3,5-dioxocyclohexyl]oxy}oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
    6.1813   -2.3866    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736   -1.2052    0.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1623   -0.7750   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840   -1.5064   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -1.7869    0.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0847   -0.9092    1.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -3.2264    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -3.4673    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -4.3248   -0.4233 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6663   -5.0585   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -5.3015   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -3.8139   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -4.5258   -2.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -2.4512   -2.1858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9373   -2.7055   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -1.7966   -3.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -1.5518   -0.9218 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2395   -0.1671   -1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.6001   -0.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0561    0.2399   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    0.9738   -0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4470    0.4209   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    0.9704   -0.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.4643    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841   -0.4478    1.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    1.1745    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697    0.5551    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771    1.2010    2.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6925    0.5983    3.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3576    2.4511    2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4530    3.0626    2.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6308    3.0731    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461    4.3077    0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194    2.4449    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    2.4830   -0.9508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9946    3.2684   -0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    2.9444   -0.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5813    4.3213   -0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    2.0799   -0.9813 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7462    2.4958   -0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -2.5874    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567   -2.1767    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -3.2948    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512   -0.3603    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511   -1.5775   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9855    0.1032   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395   -0.5100    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -0.6170   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -2.3295   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -1.4249    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -4.3602   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -5.7833   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -5.6000    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -4.8265   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -5.6499    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -6.1863   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -3.3883   -3.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -3.1619   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -1.7735   -3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -0.8322   -3.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -1.6401   -3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -2.4296   -4.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -1.7758   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    0.4142    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    0.7942    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -0.6757   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    0.6571   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794   -0.4210    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4073    1.2323    3.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5179    3.9145    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4314    4.6221    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    2.9323   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361    2.6896   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    4.1897   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    2.9264    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    4.5018   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    2.2505   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    1.7683   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  6
 30 28  1  0
 12  9  1  0
 28 27  2  0
 17 18  1  0
 27 26  1  0
  9  7  1  0
 26 34  2  0
 34 32  1  0
  5  4  1  0
 26 24  1  0
  7  5  1  0
 24 23  1  0
  5  6  1  1
 28 29  1  0
 30 31  1  0
 14 16  1  0
 32 33  1  0
  7  8  2  0
 24 25  2  0
  9 11  1  6
 23 22  1  0
 17 14  1  0
 21 22  1  0
 21 35  1  0
  4  2  1  0
 12 13  2  0
  2  1  1  0
 17  5  1  0
  2  3  1  0
 21 20  1  0
 35 37  1  0
 37 39  1  0
 39 19  1  0
 19 20  1  0
  9 10  1  0
 37 38  1  0
 19 18  1  0
 14 12  1  0
 35 36  1  0
 32 30  2  0
 39 40  1  0
 17 63  1  1
 10 51  1  0
 10 52  1  0
 10 53  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
  4 48  1  0
  4 49  1  0
  6 50  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 11 54  1  0
 11 55  1  0
 11 56  1  0
  2 44  1  1
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
 27 68  1  0
 34 72  1  0
 29 69  1  0
 31 70  1  0
 33 71  1  0
 22 66  1  0
 22 67  1  0
 21 65  1  1
 35 73  1  6
 37 75  1  1
 39 77  1  6
 19 64  1  1
 38 76  1  0
 36 74  1  0
 40 78  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       6.181  -2.387   1.606  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.874  -1.205   0.690  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.162  -0.775  -0.023  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.784  -1.506  -0.368  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.354  -1.787   0.137  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.085  -0.909   1.246  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.146  -3.226   0.613  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.082  -3.467   1.824  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.988  -4.325  -0.423  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.666  -5.059  -0.162  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.162  -5.301  -0.241  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.978  -3.814  -1.863  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.412  -4.526  -2.774  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.348  -2.451  -2.186  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.937  -2.705  -2.757  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.173  -1.797  -3.319  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.238  -1.552  -0.922  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.240  -0.167  -1.321  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.201   0.600  -0.698  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.056   0.240  -1.266  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.151   0.974  -0.691  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.447   0.421  -1.308  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.629   0.970  -0.714  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.957   0.464   0.500  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.384  -0.448   1.073  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.141   1.175   1.045  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.870   0.555   2.072  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.977   1.201   2.604  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.692   0.598   3.597  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.358   2.451   2.133  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.453   3.063   2.680  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.631   3.073   1.124  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.046   4.308   0.709  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.519   2.445   0.573  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.979   2.483  -0.951  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.995   3.268  -0.318  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.384   2.944  -0.424  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.581   4.321  -0.786  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.509   2.080  -0.981  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.746   2.496  -0.382  0.00  0.00           O+0
HETATM   41  H   UNK     0       5.354  -2.587   2.289  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.057  -2.177   2.231  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.391  -3.295   1.032  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.551  -0.360   1.310  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.551  -1.577  -0.660  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.986   0.103  -0.654  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.939  -0.510   0.702  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.740  -0.617  -1.010  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.133  -2.329  -1.002  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.264  -1.425   2.061  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.824  -4.360  -0.108  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.447  -5.783  -0.954  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.691  -5.600   0.791  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.114  -4.827  -0.502  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.243  -5.650   0.795  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.051  -6.186  -0.879  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.972  -3.388  -3.614  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.275  -3.162  -2.014  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.470  -1.774  -3.092  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.754  -0.832  -3.626  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.215  -1.640  -3.033  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.189  -2.430  -4.215  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.280  -1.776  -0.428  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.199   0.414   0.383  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.173   0.794   0.391  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.468  -0.676  -1.254  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.478   0.657  -2.378  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.579  -0.421   2.452  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.407   1.232   3.809  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.518   3.914   2.201  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.431   4.622   0.022  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.938   2.932  -0.205  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.036   2.690  -2.027  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.665   4.190  -0.370  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.392   2.926   0.673  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.523   4.502  -0.583  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.616   2.251  -2.060  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.378   1.768  -0.550  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    4    1    3   44                                             
CONECT    3    2   45   46   47                                             
CONECT    4    5    2   48   49                                             
CONECT    5    4    7    6   17                                             
CONECT    6    5   50                                                       
CONECT    7    9    5    8                                                  
CONECT    8    7                                                            
CONECT    9   12    7   11   10                                             
CONECT   10    9   51   52   53                                             
CONECT   11    9   54   55   56                                             
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   15   16   17   12                                             
CONECT   15   14   57   58   59                                             
CONECT   16   14   60   61   62                                             
CONECT   17   18   14    5   63                                             
CONECT   18   17   19                                                       
CONECT   19   39   20   18   64                                             
CONECT   20   21   19                                                       
CONECT   21   22   35   20   65                                             
CONECT   22   23   21   66   67                                             
CONECT   23   24   22                                                       
CONECT   24   26   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27   34   24                                                  
CONECT   27   28   26   68                                                  
CONECT   28   30   27   29                                                  
CONECT   29   28   69                                                       
CONECT   30   28   31   32                                                  
CONECT   31   30   70                                                       
CONECT   32   34   33   30                                                  
CONECT   33   32   71                                                       
CONECT   34   26   32   72                                                  
CONECT   35   21   37   36   73                                             
CONECT   36   35   74                                                       
CONECT   37   35   39   38   75                                             
CONECT   38   37   76                                                       
CONECT   39   37   19   40   77                                             
CONECT   40   39   78                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    6                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   31                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   40                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

RDKit          3D

78 80  0  0  0  0  0  0  0  0999 V2000
    6.1813   -2.3866    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736   -1.2052    0.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1623   -0.7750   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840   -1.5064   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -1.7869    0.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0847   -0.9092    1.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -3.2264    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -3.4673    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -4.3248   -0.4233 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6663   -5.0585   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -5.3015   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -3.8139   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -4.5258   -2.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -2.4512   -2.1858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9373   -2.7055   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -1.7966   -3.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -1.5518   -0.9218 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2395   -0.1671   -1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.6001   -0.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0561    0.2399   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    0.9738   -0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4470    0.4209   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    0.9704   -0.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.4643    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841   -0.4478    1.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    1.1745    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697    0.5551    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771    1.2010    2.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6925    0.5983    3.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3576    2.4511    2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4530    3.0626    2.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6308    3.0731    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461    4.3077    0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194    2.4449    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    2.4830   -0.9508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9946    3.2684   -0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    2.9444   -0.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5813    4.3213   -0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    2.0799   -0.9813 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7462    2.4958   -0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -2.5874    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567   -2.1767    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -3.2948    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512   -0.3603    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511   -1.5775   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9855    0.1032   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395   -0.5100    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -0.6170   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -2.3295   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -1.4249    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -4.3602   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -5.7833   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -5.6000    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -4.8265   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -5.6499    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -6.1863   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -3.3883   -3.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -3.1619   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -1.7735   -3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -0.8322   -3.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -1.6401   -3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -2.4296   -4.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -1.7758   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    0.4142    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    0.7942    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -0.6757   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    0.6571   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794   -0.4210    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4073    1.2323    3.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5179    3.9145    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4314    4.6221    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    2.9323   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361    2.6896   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    4.1897   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    2.9264    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    4.5018   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    2.2505   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    1.7683   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  6
 30 28  1  0
 12  9  1  0
 28 27  2  0
 17 18  1  0
 27 26  1  0
  9  7  1  0
 26 34  2  0
 34 32  1  0
  5  4  1  0
 26 24  1  0
  7  5  1  0
 24 23  1  0
  5  6  1  1
 28 29  1  0
 30 31  1  0
 14 16  1  0
 32 33  1  0
  7  8  2  0
 24 25  2  0
  9 11  1  6
 23 22  1  0
 17 14  1  0
 21 22  1  0
 21 35  1  0
  4  2  1  0
 12 13  2  0
  2  1  1  0
 17  5  1  0
  2  3  1  0
 21 20  1  0
 35 37  1  0
 37 39  1  0
 39 19  1  0
 19 20  1  0
  9 10  1  0
 37 38  1  0
 19 18  1  0
 14 12  1  0
 35 36  1  0
 32 30  2  0
 39 40  1  0
 17 63  1  1
 10 51  1  0
 10 52  1  0
 10 53  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
  4 48  1  0
  4 49  1  0
  6 50  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 11 54  1  0
 11 55  1  0
 11 56  1  0
  2 44  1  1
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
 27 68  1  0
 34 72  1  0
 29 69  1  0
 31 70  1  0
 33 71  1  0
 22 66  1  0
 22 67  1  0
 21 65  1  1
 35 73  1  6
 37 75  1  1
 39 77  1  6
 19 64  1  1
 38 76  1  0
 36 74  1  0
 40 78  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₁₃

Average Mass

570.5880 Da

Monoisotopic Mass

570.23124 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,2R)-2-hydroxy-4,4,6,6-tetramethyl-2-(2-methylpropyl)-3,5-dioxocyclohexyl]oxy}oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,2R)-2-hydroxy-4,4,6,6-tetramethyl-2-(2-methylpropyl)-3,5-dioxocyclohexyl]oxy}oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C(O[H])=C1O[H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@](O[H])(C(=O)C(C(=O)C2(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C27H38O13/c1-11(2)9-27(37)23(36)25(3,4)22(35)26(5,6)24(27)40-21-19(33)18(32)17(31)15(39-21)10-38-20(34)12-7-13(28)16(30)14(29)8-12/h7-8,11,15,17-19,21,24,28-33,37H,9-10H2,1-6H3/t15-,17-,18+,19-,21+,24+,27+/m1/s1

InChI Key

WCCHBRULTMYRJM-JWAGBJCSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, 10% CD₃OD in CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, 10% CD₃OD in CDCl₃, 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
Myrtus communis	JEOL database	Appendino, G., et al, J. Nat. Prod. 69, 251 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
Glycosyl compound
O-glycosyl compound
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Monocyclic monoterpenoid
Monoterpenoid
Aromatic monoterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzenetriol
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Benzenoid
Monosaccharide
Acyloin
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Carboxylic acid ester
Ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organooxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	1.56	ALOGPS
logP	2.73	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	136.36 m³·mol⁻¹	ChemAxon
Polarizability	57.5 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

9679910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11505110

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Appendino, G., et al. (2006). Appendino, G., et al, J. Nat. Prod. 69, 251 (2006). J. Nat. Prod..

Showing NP-Card for gallomyrtucommulone A (NP0031871)

MOL for NP0031871 (gallomyrtucommulone A)

3D MOL for NP0031871 (gallomyrtucommulone A)

3D SDF for NP0031871 (gallomyrtucommulone A)

3D-SDF for NP0031871 (gallomyrtucommulone A)

PDB for NP0031871 (gallomyrtucommulone A)

3D PDB for NP0031871 (gallomyrtucommulone A)

SMILES for NP0031871 (gallomyrtucommulone A)

INCHI for NP0031871 (gallomyrtucommulone A)

Structure for NP0031871 (gallomyrtucommulone A)

3D Structure for NP0031871 (gallomyrtucommulone A)