NP-MRD: Showing NP-Card for {6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate (NP0172142)

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Record Information

Version

2.0

Created at

2022-09-03 08:57:41 UTC

Updated at

2022-09-03 08:57:42 UTC

NP-MRD ID

NP0172142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

Description

Calendoflavobioside, also known as Q-rha-gal, belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Calendoflavobioside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Calendoflavobioside has been detected, but not quantified in, a few different foods, such as corns, potato, and soy beans. {6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate is found in Hebeloma vinosophyllum. This could make calendoflavobioside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061308412D          

 59 64  0  0  0  0            999 V2000
   -1.3574    6.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6631   -2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 11  1  0  0  0  0
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 15 14  1  0  0  0  0
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 33 23  1  0  0  0  0
 33 29  1  0  0  0  0
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 37 35  1  0  0  0  0
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 42 27  1  0  0  0  0
 42 32  1  0  0  0  0
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 59 40  1  0  0  0  0
M  END

     RDKit          3D

131136  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061308412D          

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M  END
> <DATABASE_ID>
NP0172142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(OC(C)=O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-29(57-41-38(53)36(51)34(49)31(58-41)20-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-37(52)35(50)30(21-55-40)56-25(5)47/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3

> <INCHI_KEY>
RKJPAJOYCCHXQX-UHFFFAOYSA-N

> <FORMULA>
C45H72O14

> <MOLECULAR_WEIGHT>
837.0448

> <EXACT_MASS>
836.492207012

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
92.38159939663099

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.259622682999998

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.49048079131422

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.941473246670004

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6144914021295783

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999995

> <JCHEM_REFRACTIVITY>
215.0094

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.534  12.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.640  10.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.302   8.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.238  -4.857   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.903  -0.277   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.263   2.259   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.125   2.931   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.098   3.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.169   9.835   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.603  -0.833   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.355   0.537   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.114  11.050   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.509  -3.342   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.910  -1.454   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.871   0.265   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.575   0.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.023  -0.363   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.864   1.443   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.200   0.629   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.341   2.891   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.929   2.145   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.825   3.162   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.481   2.669   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.957  -2.818   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.434  -2.902   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.294  -1.879   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      15.380   1.172   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.649   0.106   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.333   4.069   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.107   3.138   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.332  -2.349   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.832   1.985   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.394  -1.183   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.210   4.185   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -0.304   1.676   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   42                                                            
CONECT    7   42                                                            
CONECT    8   43                                                            
CONECT    9   44                                                            
CONECT   10   45                                                            
CONECT   11   12   13                                                       
CONECT   12   11   22                                                       
CONECT   13   11   23                                                       
CONECT   14   15   26                                                       
CONECT   15   14   32                                                       
CONECT   16   17   43                                                       
CONECT   17   16   44                                                       
CONECT   18   27   28                                                       
CONECT   19   29   45                                                       
CONECT   20   31   54                                                       
CONECT   21   30   55                                                       
CONECT   22    1    2   12                                                  
CONECT   23    3   13   33                                                  
CONECT   24    4   46   54                                                  
CONECT   25    5   47   56                                                  
CONECT   26   14   27   43                                                  
CONECT   27   18   26   42                                                  
CONECT   28   18   39   48                                                  
CONECT   29   19   33   57                                                  
CONECT   30   21   35   56                                                  
CONECT   31   20   34   58                                                  
CONECT   32   15   42   59                                                  
CONECT   33   23   29   44                                                  
CONECT   34   31   36   49                                                  
CONECT   35   30   37   50                                                  
CONECT   36   34   38   51                                                  
CONECT   37   35   40   52                                                  
CONECT   38   36   41   53                                                  
CONECT   39   28   43   45                                                  
CONECT   40   37   55   59                                                  
CONECT   41   38   57   58                                                  
CONECT   42    6    7   27   32                                             
CONECT   43    8   16   26   39                                             
CONECT   44    9   17   33   45                                             
CONECT   45   10   19   39   44                                             
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   28                                                            
CONECT   49   34                                                            
CONECT   50   35                                                            
CONECT   51   36                                                            
CONECT   52   37                                                            
CONECT   53   38                                                            
CONECT   54   20   24                                                       
CONECT   55   21   40                                                       
CONECT   56   25   30                                                       
CONECT   57   29   41                                                       
CONECT   58   31   41                                                       
CONECT   59   32   40                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

View in JSmol

Synonyms

Value	Source
Q-Rha-gal	HMDB
Quercetin 3-neohesperidoside	HMDB
{6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetic acid	Generator

Chemical Formula

C₄₅H₇₂O₁₄

Average Mass

837.0448 Da

Monoisotopic Mass

836.49221 Da

IUPAC Name

{6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(OC(C)=O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-29(57-41-38(53)36(51)34(49)31(58-41)20-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-37(52)35(50)30(21-55-40)56-25(5)47/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3

InChI Key

RKJPAJOYCCHXQX-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
Hebeloma vinosophyllum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.73	ALOGPS
logP	3.26	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	215.01 m³·mol⁻¹	ChemAxon
Polarizability	92.38 Å³	ChemAxon
Number of Rings	6	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

HMDB0037933

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB017096

KNApSAcK ID

C00005412

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

14034827

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate (NP0172142)

MOL for NP0172142 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

3D MOL for NP0172142 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

3D SDF for NP0172142 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

3D-SDF for NP0172142 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

PDB for NP0172142 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

3D PDB for NP0172142 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

SMILES for NP0172142 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

INCHI for NP0172142 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

Structure for NP0172142 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

3D Structure for NP0172142 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)