NP-MRD: Showing NP-Card for 2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol (NP0204210)

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Record Information

Version

2.0

Created at

2022-09-04 23:50:50 UTC

Updated at

2022-09-04 23:50:50 UTC

NP-MRD ID

NP0204210

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol

Description

Melilotoside A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Melilotoside A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Melilotoside A has been detected, but not quantified in, herbs and spices and pulses. 2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol is found in Melilotus albus and Melilotus officinalis. This could make melilotoside a a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241210162D          

 42 47  0  0  0  0            999 V2000
    4.2866    2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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 37 92  1  0
 38 93  1  0
 38 94  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  1
 42 99  1  0
 42100  1  0
M  END


  Mrv0541 02241210162D          

 42 47  0  0  0  0            999 V2000
    4.2866    2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -0.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -1.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -2.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -3.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    3.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    2.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    3.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  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
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  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
 25 30  1  0  0  0  0
 25 32  1  0  0  0  0
 25 42  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204210

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O7/c1-30(2)16-21-20-8-9-24-32(4)12-11-26(42-29-28(40)27(39)22(37)18-41-29)33(5,19-36)23(32)10-13-35(24,7)34(20,6)15-14-31(21,3)25(38)17-30/h8,21-29,36-40H,9-19H2,1-7H3

> <INCHI_KEY>
SYUYZPNEOBRDLE-UHFFFAOYSA-N

> <FORMULA>
C35H58O7

> <MOLECULAR_WEIGHT>
590.8308

> <EXACT_MASS>
590.41825421

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.85471176635224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.751057906999999

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.393796269697063

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.245548828806267

> <JCHEM_PKA_STRONGEST_BASIC>
-0.39624697288381505

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
161.64830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.002   3.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   2.263   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.336   1.492   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -9.336  -0.047   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.002  -0.817   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.670  -0.047   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335  -0.817   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.335  -2.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.670  -3.128   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -2.357   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.336  -3.128   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.000  -3.128   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.668  -2.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.668  -0.817   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.333  -0.047   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.001  -0.817   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.001   0.723   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.670  -4.667   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335   3.803   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   2.263   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.000   1.492   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.668   2.263   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.333   1.492   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.333  -0.047   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.668  -0.817   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   0.723   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.670   1.492   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.670  -0.047   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -0.817   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.000  -0.047   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.000  -1.587   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.668  -2.357   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.333  -3.128   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.001  -2.357   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.333  -3.128   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.343  -4.308   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.324  -4.308   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.798  -5.753   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.658   5.753   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.670   4.573   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.679   5.753   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.438  -2.152   0.000  0.00  0.00           C+0
CONECT    1    2   40                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   18                                                  
CONECT   10    5    9   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24   34                                             
CONECT   17   16                                                            
CONECT   18    9                                                            
CONECT   19   20   40                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   16   23   25                                                  
CONECT   25   24   30   32   42                                             
CONECT   26   27                                                            
CONECT   27    2   20   26   28                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   21   25   29   31                                             
CONECT   31   30                                                            
CONECT   32   25   33                                                       
CONECT   33   32   34                                                       
CONECT   34   16   33   35                                                  
CONECT   35   13   34   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40    1   19   39   41                                             
CONECT   41   40                                                            
CONECT   42   25                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈O₇

Average Mass

590.8308 Da

Monoisotopic Mass

590.41825 Da

IUPAC Name

2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-3,4,5-triol

Traditional Name

2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1

InChI Identifier

InChI=1S/C35H58O7/c1-30(2)16-21-20-8-9-24-32(4)12-11-26(42-29-28(40)27(39)22(37)18-41-29)33(5,19-36)23(32)10-13-35(24,7)34(20,6)15-14-31(21,3)25(38)17-30/h8,21-29,36-40H,9-19H2,1-7H3

InChI Key

SYUYZPNEOBRDLE-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
Melilotus albus	LOTUS Database	35616633
Melilotus officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Glycosyl compound
O-glycosyl compound
Pentose monosaccharide
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Organooxygen compound
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	4.42	ALOGPS
logP	3.75	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	161.65 m³·mol⁻¹	ChemAxon
Polarizability	68.85 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0041464

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021422

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

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PubChem Compound

73813305

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol (NP0204210)

MOL for NP0204210 (2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0204210 (2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0204210 (2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0204210 (2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol)

PDB for NP0204210 (2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0204210 (2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0204210 (2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0204210 (2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol)

Structure for NP0204210 (2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0204210 (2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol)