NP-MRD: Showing NP-Card for globulusin B (NP0025287)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:26:59 UTC

Updated at

2021-06-29 23:50:09 UTC

NP-MRD ID

NP0025287

Secondary Accession Numbers

None

Natural Product Identification

Common Name

globulusin B

Provided By

JEOL Database JEOL Logo

Description

globulusin B is found in Eucalyptus globulus. globulusin B was first documented in 2008 (Hasegawa, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119273D          

 65 67  0  0  0  0            999 V2000
    3.6680   -1.6452   -3.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -1.0839   -4.3811 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8093   -2.2382   -5.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -0.2550   -5.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -0.2054   -3.5841 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1375    1.1220   -3.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2479    1.8912   -2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    1.3673   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    2.2421   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    3.3603   -0.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    1.6427   -0.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    2.3422    0.5885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5245    1.3582    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    1.8940    2.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2155    0.7352    2.7552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3355   -0.2548    3.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    0.0609    4.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673    1.0899    5.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851   -1.0283    4.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -0.9104    6.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822   -1.9041    6.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -1.8431    7.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -3.0038    5.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -3.9863    6.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -3.1190    4.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -4.2003    3.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -2.1406    4.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596    2.9042    1.4635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2697    3.4774    2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    4.0151    0.8332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3951    4.9133    0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    3.4600   -0.1155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6875    4.5940   -0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -0.0641   -1.7721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8421   -0.9280   -2.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2662   -0.8472   -3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -2.2218   -4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -2.3047   -2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -2.7638   -5.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -1.8611   -5.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -2.9720   -4.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -0.7982   -5.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    0.0808   -4.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    1.7604   -3.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    0.9442   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    2.9249   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    2.7467    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    2.3784    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302    1.0799    3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838    0.2117    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -0.0447    6.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -1.0257    8.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -3.6915    7.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -4.7434    4.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -2.2523    3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596    2.4165    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676    4.2436    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529    4.6230    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952    5.4840   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352    3.0540   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313    4.3843   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -0.5208   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -0.0863   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -1.8759   -2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -1.1675   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 35  1  0  0  0  0
  2  3  1  0  0  0  0
 12 32  1  0  0  0  0
 32 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 35 34  1  0  0  0  0
 15 16  1  0  0  0  0
  9 10  2  0  0  0  0
 34  8  1  0  0  0  0
 25 23  2  0  0  0  0
  9 11  1  0  0  0  0
 23 21  1  0  0  0  0
 21 20  2  0  0  0  0
  5  2  1  0  0  0  0
 20 19  1  0  0  0  0
  7  6  1  0  0  0  0
 19 27  2  0  0  0  0
 27 25  1  0  0  0  0
  7  8  2  0  0  0  0
 21 22  1  0  0  0  0
  8  9  1  0  0  0  0
 23 24  1  0  0  0  0
  2  4  1  6  0  0  0
 25 26  1  0  0  0  0
  6  5  1  0  0  0  0
 19 17  1  0  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  2  0  0  0  0
 14 15  1  0  0  0  0
 12 11  1  0  0  0  0
  7 46  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 43  1  6  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
  4 42  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 12 47  1  1  0  0  0
 28 56  1  6  0  0  0
 29 57  1  0  0  0  0
 30 58  1  1  0  0  0
 31 59  1  0  0  0  0
 32 60  1  6  0  0  0
 33 61  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 14 48  1  1  0  0  0
 20 51  1  0  0  0  0
 27 55  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
    3.6680   -1.6452   -3.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -1.0839   -4.3811 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8093   -2.2382   -5.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -0.2550   -5.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -0.2054   -3.5841 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1375    1.1220   -3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    1.8912   -2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    1.3673   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    2.2421   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    3.3603   -0.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    1.6427   -0.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    2.3422    0.5885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5245    1.3582    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    1.8940    2.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2155    0.7352    2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355   -0.2548    3.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    0.0609    4.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673    1.0899    5.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851   -1.0283    4.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -0.9104    6.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822   -1.9041    6.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -1.8431    7.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -3.0038    5.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -3.9863    6.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -3.1190    4.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -4.2003    3.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -2.1406    4.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596    2.9042    1.4635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2697    3.4774    2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    4.0151    0.8332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3951    4.9133    0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    3.4600   -0.1155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6875    4.5940   -0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -0.0641   -1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -0.9280   -2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662   -0.8472   -3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -2.2218   -4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -2.3047   -2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -2.7638   -5.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -1.8611   -5.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -2.9720   -4.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -0.7982   -5.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    0.0808   -4.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    1.7604   -3.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    0.9442   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    2.9249   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    2.7467    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    2.3784    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302    1.0799    3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838    0.2117    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -0.0447    6.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -1.0257    8.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -3.6915    7.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -4.7434    4.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -2.2523    3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596    2.4165    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676    4.2436    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529    4.6230    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952    5.4840   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352    3.0540   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313    4.3843   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -0.5208   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -0.0863   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -1.8759   -2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -1.1675   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 35  1  0
  2  3  1  0
 12 32  1  0
 32 30  1  0
 30 28  1  0
 28 14  1  0
 14 13  1  0
 13 12  1  0
 28 29  1  0
 30 31  1  0
 32 33  1  0
 35 34  1  0
 15 16  1  0
  9 10  2  0
 34  8  1  0
 25 23  2  0
  9 11  1  0
 23 21  1  0
 21 20  2  0
  5  2  1  0
 20 19  1  0
  7  6  1  0
 19 27  2  0
 27 25  1  0
  7  8  2  0
 21 22  1  0
  8  9  1  0
 23 24  1  0
  2  4  1  6
 25 26  1  0
  6  5  1  0
 19 17  1  0
 17 16  1  0
  2  1  1  0
 17 18  2  0
 14 15  1  0
 12 11  1  0
  7 46  1  0
  6 44  1  0
  6 45  1  0
  5 43  1  6
 35 64  1  0
 35 65  1  0
 34 62  1  0
 34 63  1  0
  4 42  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 12 47  1  1
 28 56  1  6
 29 57  1  0
 30 58  1  1
 31 59  1  0
 32 60  1  6
 33 61  1  0
 15 49  1  0
 15 50  1  0
 14 48  1  1
 20 51  1  0
 27 55  1  0
 22 52  1  0
 24 53  1  0
 26 54  1  0
M  END


  Mrv1652306192119273D          

 65 67  0  0  0  0            999 V2000
    3.6680   -1.6452   -3.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -1.0839   -4.3811 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8093   -2.2382   -5.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -0.2550   -5.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -0.2054   -3.5841 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1375    1.1220   -3.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2479    1.8912   -2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    1.3673   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    2.2421   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    3.3603   -0.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    1.6427   -0.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    2.3422    0.5885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5245    1.3582    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    1.8940    2.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2155    0.7352    2.7552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3355   -0.2548    3.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    0.0609    4.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673    1.0899    5.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851   -1.0283    4.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -0.9104    6.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822   -1.9041    6.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -1.8431    7.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -3.0038    5.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -3.9863    6.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -3.1190    4.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -4.2003    3.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -2.1406    4.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596    2.9042    1.4635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2697    3.4774    2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    4.0151    0.8332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3951    4.9133    0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    3.4600   -0.1155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6875    4.5940   -0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -0.0641   -1.7721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8421   -0.9280   -2.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2662   -0.8472   -3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -2.2218   -4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -2.3047   -2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -2.7638   -5.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -1.8611   -5.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -2.9720   -4.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -0.7982   -5.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    0.0808   -4.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    1.7604   -3.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    0.9442   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    2.9249   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    2.7467    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    2.3784    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302    1.0799    3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838    0.2117    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -0.0447    6.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -1.0257    8.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -3.6915    7.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -4.7434    4.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -2.2523    3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596    2.4165    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676    4.2436    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529    4.6230    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952    5.4840   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352    3.0540   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313    4.3843   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -0.5208   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -0.0863   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -1.8759   -2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -1.1675   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 35  1  0  0  0  0
  2  3  1  0  0  0  0
 12 32  1  0  0  0  0
 32 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 35 34  1  0  0  0  0
 15 16  1  0  0  0  0
  9 10  2  0  0  0  0
 34  8  1  0  0  0  0
 25 23  2  0  0  0  0
  9 11  1  0  0  0  0
 23 21  1  0  0  0  0
 21 20  2  0  0  0  0
  5  2  1  0  0  0  0
 20 19  1  0  0  0  0
  7  6  1  0  0  0  0
 19 27  2  0  0  0  0
 27 25  1  0  0  0  0
  7  8  2  0  0  0  0
 21 22  1  0  0  0  0
  8  9  1  0  0  0  0
 23 24  1  0  0  0  0
  2  4  1  6  0  0  0
 25 26  1  0  0  0  0
  6  5  1  0  0  0  0
 19 17  1  0  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  2  0  0  0  0
 14 15  1  0  0  0  0
 12 11  1  0  0  0  0
  7 46  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 43  1  6  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
  4 42  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 12 47  1  1  0  0  0
 28 56  1  6  0  0  0
 29 57  1  0  0  0  0
 30 58  1  1  0  0  0
 31 59  1  0  0  0  0
 32 60  1  6  0  0  0
 33 61  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 14 48  1  1  0  0  0
 20 51  1  0  0  0  0
 27 55  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025287

> <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])(OC(=O)C2=C([H])C([H])([H])[C@]([H])(C([H])([H])C2([H])[H])C(O[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/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)21(31)35-22-19(29)18(28)17(27)15(34-22)9-33-20(30)11-7-13(24)16(26)14(25)8-11/h3,7-8,12,15,17-19,22,24-29,32H,4-6,9H2,1-2H3/t12-,15-,17-,18+,19-,22+/m1/s1

> <INCHI_KEY>
DLZSLMKHPDKBHG-FTOMIFJJSA-N

> <FORMULA>
C23H30O12

> <MOLECULAR_WEIGHT>
498.481

> <EXACT_MASS>
498.173726406

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.03539890784043

> <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-[(4S)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.9158592303333317

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.23551308619408

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107865327023205

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8731249172517083

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
118.37500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4S)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
    3.6680   -1.6452   -3.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -1.0839   -4.3811 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8093   -2.2382   -5.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -0.2550   -5.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -0.2054   -3.5841 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1375    1.1220   -3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    1.8912   -2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    1.3673   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    2.2421   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    3.3603   -0.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    1.6427   -0.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    2.3422    0.5885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5245    1.3582    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    1.8940    2.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2155    0.7352    2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355   -0.2548    3.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    0.0609    4.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673    1.0899    5.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851   -1.0283    4.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -0.9104    6.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822   -1.9041    6.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -1.8431    7.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -3.0038    5.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -3.9863    6.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -3.1190    4.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -4.2003    3.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -2.1406    4.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596    2.9042    1.4635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2697    3.4774    2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    4.0151    0.8332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3951    4.9133    0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    3.4600   -0.1155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6875    4.5940   -0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -0.0641   -1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -0.9280   -2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662   -0.8472   -3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -2.2218   -4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -2.3047   -2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -2.7638   -5.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -1.8611   -5.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -2.9720   -4.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -0.7982   -5.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    0.0808   -4.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    1.7604   -3.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    0.9442   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    2.9249   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    2.7467    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    2.3784    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302    1.0799    3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838    0.2117    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -0.0447    6.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -1.0257    8.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -3.6915    7.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -4.7434    4.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -2.2523    3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596    2.4165    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676    4.2436    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529    4.6230    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952    5.4840   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352    3.0540   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313    4.3843   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -0.5208   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -0.0863   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -1.8759   -2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -1.1675   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 35  1  0
  2  3  1  0
 12 32  1  0
 32 30  1  0
 30 28  1  0
 28 14  1  0
 14 13  1  0
 13 12  1  0
 28 29  1  0
 30 31  1  0
 32 33  1  0
 35 34  1  0
 15 16  1  0
  9 10  2  0
 34  8  1  0
 25 23  2  0
  9 11  1  0
 23 21  1  0
 21 20  2  0
  5  2  1  0
 20 19  1  0
  7  6  1  0
 19 27  2  0
 27 25  1  0
  7  8  2  0
 21 22  1  0
  8  9  1  0
 23 24  1  0
  2  4  1  6
 25 26  1  0
  6  5  1  0
 19 17  1  0
 17 16  1  0
  2  1  1  0
 17 18  2  0
 14 15  1  0
 12 11  1  0
  7 46  1  0
  6 44  1  0
  6 45  1  0
  5 43  1  6
 35 64  1  0
 35 65  1  0
 34 62  1  0
 34 63  1  0
  4 42  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 12 47  1  1
 28 56  1  6
 29 57  1  0
 30 58  1  1
 31 59  1  0
 32 60  1  6
 33 61  1  0
 15 49  1  0
 15 50  1  0
 14 48  1  1
 20 51  1  0
 27 55  1  0
 22 52  1  0
 24 53  1  0
 26 54  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       3.668  -1.645  -3.530  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.523  -1.084  -4.381  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.809  -2.238  -5.099  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.103  -0.255  -5.398  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.514  -0.205  -3.584  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.138   1.122  -3.091  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.248   1.891  -2.154  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.155   1.367  -1.570  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.651   2.242  -0.679  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.322   3.360  -0.309  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.816   1.643  -0.356  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.645   2.342   0.589  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.525   1.358   1.147  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.423   1.894   2.132  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.215   0.735   2.755  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.335  -0.255   3.329  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.781   0.061   4.521  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.967   1.090   5.151  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.885  -1.028   4.991  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.331  -0.910   6.280  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.482  -1.904   6.755  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.917  -1.843   7.998  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.182  -3.004   5.960  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.347  -3.986   6.418  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.726  -3.119   4.688  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.423  -4.200   3.912  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.577  -2.141   4.191  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.360   2.904   1.464  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.270   3.477   2.402  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.522   4.015   0.833  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.395   4.913   0.127  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.456   3.460  -0.116  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.688   4.594  -0.556  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.257  -0.064  -1.772  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.842  -0.928  -2.404  0.00  0.00           C+0
HETATM   36  H   UNK     0       4.266  -0.847  -3.079  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.363  -2.222  -4.152  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.306  -2.305  -2.736  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.497  -2.764  -5.772  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.995  -1.861  -5.728  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.399  -2.972  -4.399  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.720  -0.798  -5.919  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.719   0.081  -4.291  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.360   1.760  -3.954  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.085   0.944  -2.571  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.535   2.925  -1.966  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.017   2.747   1.394  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.829   2.378   2.917  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.930   1.080   3.511  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.784   0.212   1.978  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.572  -0.045   6.891  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.219  -1.026   8.434  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.097  -3.692   7.318  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.825  -4.743   4.465  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.986  -2.252   3.191  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.960   2.417   0.685  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.668   4.244   1.939  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.053   4.623   1.617  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.795   5.484  -0.398  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.935   3.054  -1.015  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.731   4.384  -0.485  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.537  -0.521  -0.815  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.146  -0.086  -2.416  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.395  -1.876  -2.721  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.589  -1.167  -1.637  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    5    4    1                                             
CONECT    3    2   39   40   41                                             
CONECT    4    2   42                                                       
CONECT    5   35    2    6   43                                             
CONECT    6    7    5   44   45                                             
CONECT    7    6    8   46                                                  
CONECT    8   34    7    9                                                  
CONECT    9   10   11    8                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   32   13   11   47                                             
CONECT   13   14   12                                                       
CONECT   14   28   13   15   48                                             
CONECT   15   16   14   49   50                                             
CONECT   16   15   17                                                       
CONECT   17   19   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20   27   17                                                  
CONECT   20   21   19   51                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21   52                                                       
CONECT   23   25   21   24                                                  
CONECT   24   23   53                                                       
CONECT   25   23   27   26                                                  
CONECT   26   25   54                                                       
CONECT   27   19   25   55                                                  
CONECT   28   30   14   29   56                                             
CONECT   29   28   57                                                       
CONECT   30   32   28   31   58                                             
CONECT   31   30   59                                                       
CONECT   32   12   30   33   60                                             
CONECT   33   32   61                                                       
CONECT   34   35    8   62   63                                             
CONECT   35    5   34   64   65                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   20                                                            
CONECT   52   22                                                            
CONECT   53   24                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   34                                                            
CONECT   64   35                                                            
CONECT   65   35                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

RDKit          3D

65 67  0  0  0  0  0  0  0  0999 V2000
    3.6680   -1.6452   -3.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -1.0839   -4.3811 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8093   -2.2382   -5.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -0.2550   -5.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -0.2054   -3.5841 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1375    1.1220   -3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    1.8912   -2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    1.3673   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    2.2421   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    3.3603   -0.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    1.6427   -0.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    2.3422    0.5885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5245    1.3582    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    1.8940    2.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2155    0.7352    2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355   -0.2548    3.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    0.0609    4.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673    1.0899    5.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851   -1.0283    4.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -0.9104    6.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822   -1.9041    6.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -1.8431    7.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -3.0038    5.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -3.9863    6.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -3.1190    4.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -4.2003    3.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -2.1406    4.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596    2.9042    1.4635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2697    3.4774    2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    4.0151    0.8332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3951    4.9133    0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    3.4600   -0.1155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6875    4.5940   -0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -0.0641   -1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -0.9280   -2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662   -0.8472   -3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -2.2218   -4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -2.3047   -2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -2.7638   -5.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -1.8611   -5.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -2.9720   -4.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -0.7982   -5.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    0.0808   -4.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    1.7604   -3.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    0.9442   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    2.9249   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    2.7467    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    2.3784    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302    1.0799    3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838    0.2117    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -0.0447    6.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -1.0257    8.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -3.6915    7.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -4.7434    4.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -2.2523    3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596    2.4165    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676    4.2436    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529    4.6230    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952    5.4840   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352    3.0540   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313    4.3843   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -0.5208   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -0.0863   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -1.8759   -2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -1.1675   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 35  1  0
  2  3  1  0
 12 32  1  0
 32 30  1  0
 30 28  1  0
 28 14  1  0
 14 13  1  0
 13 12  1  0
 28 29  1  0
 30 31  1  0
 32 33  1  0
 35 34  1  0
 15 16  1  0
  9 10  2  0
 34  8  1  0
 25 23  2  0
  9 11  1  0
 23 21  1  0
 21 20  2  0
  5  2  1  0
 20 19  1  0
  7  6  1  0
 19 27  2  0
 27 25  1  0
  7  8  2  0
 21 22  1  0
  8  9  1  0
 23 24  1  0
  2  4  1  6
 25 26  1  0
  6  5  1  0
 19 17  1  0
 17 16  1  0
  2  1  1  0
 17 18  2  0
 14 15  1  0
 12 11  1  0
  7 46  1  0
  6 44  1  0
  6 45  1  0
  5 43  1  6
 35 64  1  0
 35 65  1  0
 34 62  1  0
 34 63  1  0
  4 42  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 12 47  1  1
 28 56  1  6
 29 57  1  0
 30 58  1  1
 31 59  1  0
 32 60  1  6
 33 61  1  0
 15 49  1  0
 15 50  1  0
 14 48  1  1
 20 51  1  0
 27 55  1  0
 22 52  1  0
 24 53  1  0
 26 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₁₂

Average Mass

498.4810 Da

Monoisotopic Mass

498.17373 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4S)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4S)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]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])(OC(=O)C2=C([H])C([H])([H])[C@]([H])(C([H])([H])C2([H])[H])C(O[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/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)21(31)35-22-19(29)18(28)17(27)15(34-22)9-33-20(30)11-7-13(24)16(26)14(25)8-11/h3,7-8,12,15,17-19,22,24-29,32H,4-6,9H2,1-2H3/t12-,15-,17-,18+,19-,22+/m1/s1

InChI Key

DLZSLMKHPDKBHG-FTOMIFJJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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
Eucalyptus globulus	JEOL database	Hasegawa, T., et al, Phytochem. 69, 747 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.06	ALOGPS
logP	0.92	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	118.38 m³·mol⁻¹	ChemAxon
Polarizability	50.04 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

Not Available

References

General References

Hasegawa, T., et al. (2008). Hasegawa, T., et al, Phytochem. 69, 747 (2008). Phytochem..

Showing NP-Card for globulusin B (NP0025287)

MOL for NP0025287 (globulusin B)

3D MOL for NP0025287 (globulusin B)

3D SDF for NP0025287 (globulusin B)

3D-SDF for NP0025287 (globulusin B)

PDB for NP0025287 (globulusin B)

3D PDB for NP0025287 (globulusin B)

SMILES for NP0025287 (globulusin B)

INCHI for NP0025287 (globulusin B)

Structure for NP0025287 (globulusin B)

3D Structure for NP0025287 (globulusin B)