NP-MRD: Showing NP-Card for 4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-hexahydro-3h-azulen-2-one (NP0249933)

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Record Information

Version

2.0

Created at

2022-09-07 12:37:49 UTC

Updated at

2022-09-07 12:37:49 UTC

NP-MRD ID

NP0249933

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-hexahydro-3h-azulen-2-one

Description

4-({[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-decahydroazulen-2-one 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. 4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-hexahydro-3h-azulen-2-one is found in Atractylodes lancea. 4-({[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-decahydroazulen-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191519522D          

 42 45  0  0  0  0            999 V2000
    4.0263    2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004191519522D          

 42 45  0  0  0  0            999 V2000
    4.0263    2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6499    5.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815    5.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    6.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    5.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116    5.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987    4.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144    4.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106   -0.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    0.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -1.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936   -1.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -3.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -2.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755   -0.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    2.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249933

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(O)(COC2(CO)OC(CO)C(O)C2O)C2CC(=O)C(C)(O)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O15/c1-24(2,42-23-21(35)20(34)18(32)15(8-28)40-23)12-4-5-26(38,14-7-17(31)25(3,37)13(14)6-12)11-39-27(10-30)22(36)19(33)16(9-29)41-27/h12-16,18-23,28-30,32-38H,4-11H2,1-3H3

> <INCHI_KEY>
DOVPOPWCZBPBQQ-UHFFFAOYSA-N

> <FORMULA>
C27H46O15

> <MOLECULAR_WEIGHT>
610.65

> <EXACT_MASS>
610.283670781

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
61.081785494871255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-decahydroazulen-2-one

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-3.6894860040000017

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.326957611744138

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.814550786088478

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3420062266826323

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
139.3686

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-hexahydro-3H-azulen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       7.516   5.475   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.720   4.515   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.924   3.555   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.680   5.719   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.117   7.153   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.595   7.382   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.032   8.816   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.509   9.045   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.946  10.479   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.992  10.020   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.429  11.453   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.515   9.790   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.475  10.994   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.077   8.357   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.600   8.127   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.760   3.311   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.428   1.924   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.760   0.536   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258   0.193   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.926  -1.194   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.054  -0.767   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.621  -0.204   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.417  -1.164   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.588   0.133   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.049   0.064   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.497  -2.261   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.788  -3.628   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.477  -5.006   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.628  -6.291   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.269  -3.376   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.172  -4.457   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.039  -1.853   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.328  -1.144   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.054   1.154   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.590   0.678   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.684   1.924   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.144   1.924   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.590   3.169   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.256   3.939   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.216   4.576   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.054   2.694   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.258   3.654   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   16                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14                                                            
CONECT   16    2   17   42                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   34                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26   32                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32                                                            
CONECT   34   19   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   34   42                                                  
CONECT   42   41   16                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₆O₁₅

Average Mass

610.6500 Da

Monoisotopic Mass

610.28367 Da

IUPAC Name

4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-decahydroazulen-2-one

Traditional Name

4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-hexahydro-3H-azulen-2-one

CAS Registry Number

Not Available

SMILES

CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(O)(COC2(CO)OC(CO)C(O)C2O)C2CC(=O)C(C)(O)C2C1

InChI Identifier

InChI=1S/C27H46O15/c1-24(2,42-23-21(35)20(34)18(32)15(8-28)40-23)12-4-5-26(38,14-7-17(31)25(3,37)13(14)6-12)11-39-27(10-30)22(36)19(33)16(9-29)41-27/h12-16,18-23,28-30,32-38H,4-11H2,1-3H3

InChI Key

DOVPOPWCZBPBQQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Atractylodes lancea	LOTUS Database	35616633

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
Guaiane sesquiterpenoid
Sesquiterpenoid
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Acyloin
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-3.7	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	11.81	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	256.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	139.37 m³·mol⁻¹	ChemAxon
Polarizability	61.08 Å³	ChemAxon
Number of Rings	4	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-hexahydro-3h-azulen-2-one (NP0249933)

MOL for NP0249933 (4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-hexahydro-3h-azulen-2-one)

3D MOL for NP0249933 (4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-hexahydro-3h-azulen-2-one)

3D SDF for NP0249933 (4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-hexahydro-3h-azulen-2-one)

3D-SDF for NP0249933 (4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-hexahydro-3h-azulen-2-one)

PDB for NP0249933 (4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-hexahydro-3h-azulen-2-one)

3D PDB for NP0249933 (4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-hexahydro-3h-azulen-2-one)

SMILES for NP0249933 (4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-hexahydro-3h-azulen-2-one)

INCHI for NP0249933 (4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-hexahydro-3h-azulen-2-one)

Structure for NP0249933 (4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-hexahydro-3h-azulen-2-one)

3D Structure for NP0249933 (4-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-1,4-dihydroxy-1-methyl-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-hexahydro-3h-azulen-2-one)