NP-MRD: Showing NP-Card for 6,11-Di-O-acetylalbrassitriol (NP0139226)

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Record Information

Version

2.0

Created at

2022-06-29 19:44:53 UTC

Updated at

2022-06-29 19:44:53 UTC

NP-MRD ID

NP0139226

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,11-Di-O-acetylalbrassitriol

Description

6,11-Di-O-acetylalbrassitriol belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on 6,11-Di-O-acetylalbrassitriol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
    6.2648    0.1223    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765   -0.6204    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -1.8704    0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566   -0.0071    0.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -0.7950   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    0.0033   -0.1136 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2085    0.6726    1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    0.9947   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442    1.3253   -2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164    1.6482   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    1.3255   -0.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2108    1.9189   -0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    2.8523   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505    3.4245   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172    3.1666    1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -0.1819   -0.4110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2880   -0.6986    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -0.0520    1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247   -0.4074   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -2.1818    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -2.5210    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -1.8369    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -0.9200   -0.2405 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4079   -1.6888   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2055    1.1569    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521   -0.4297   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    0.1229    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -1.5046   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -1.4320    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876    0.9545    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    0.5116   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    1.6324   -3.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    2.2008   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432    2.4092   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    1.7276    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590    4.2252    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    3.9191   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332    2.6567   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -0.3333   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884    0.4085    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975    0.6670    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -0.8178    2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -0.0149   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    0.3142    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124   -1.3345   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -2.4605    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -2.7532   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893   -2.2893    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806   -3.6480    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350   -1.3351    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -2.6438    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793   -1.0442   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647   -1.8805   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -2.6584   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23  6  1  0
 23 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  1
 14 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  6
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END


  Mrv1652306292221442D          

 24 25  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -3.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664   -3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -4.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -3.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  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
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139226

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1(O)C(C)=CC(OC(C)=O)C2C(C)(C)CCCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5/c1-12-10-15(24-14(3)21)16-17(4,5)8-7-9-18(16,6)19(12,22)11-23-13(2)20/h10,15-16,22H,7-9,11H2,1-6H3

> <INCHI_KEY>
FFFMHWNOQJZHOI-UHFFFAOYSA-N

> <FORMULA>
C19H30O5

> <MOLECULAR_WEIGHT>
338.444

> <EXACT_MASS>
338.209324066

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.39661052022464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(acetyloxy)-1-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl acetate

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.323571139666668

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.057792629964432

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483215036535572

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
90.28529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(acetyloxy)-1-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.574  -5.746   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.297  -7.105   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.481  -8.411   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.836  -7.159   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.944  -4.440   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.612   1.360   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.058   1.360   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7   19   20                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11   18                                             
CONECT   11   10    2   12   17                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11                                                            
CONECT   18   10                                                            
CONECT   19    6                                                            
CONECT   20    6                                                            
CONECT   21    4   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₀O₅

Average Mass

338.4440 Da

Monoisotopic Mass

338.20932 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1(O)C(C)=CC(OC(C)=O)C2C(C)(C)CCCC12C

InChI Identifier

InChI=1S/C19H30O5/c1-12-10-15(24-14(3)21)16-17(4,5)8-7-9-18(16,6)19(12,22)11-23-13(2)20/h10,15-16,22H,7-9,11H2,1-6H3

InChI Key

FFFMHWNOQJZHOI-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Tertiary alcohol
Carboxylic acid ester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

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

74786429

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13890779

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6,11-Di-O-acetylalbrassitriol (NP0139226)

MOL for NP0139226 (6,11-Di-O-acetylalbrassitriol)

3D MOL for NP0139226 (6,11-Di-O-acetylalbrassitriol)

3D SDF for NP0139226 (6,11-Di-O-acetylalbrassitriol)

3D-SDF for NP0139226 (6,11-Di-O-acetylalbrassitriol)

PDB for NP0139226 (6,11-Di-O-acetylalbrassitriol)

3D PDB for NP0139226 (6,11-Di-O-acetylalbrassitriol)

SMILES for NP0139226 (6,11-Di-O-acetylalbrassitriol)

INCHI for NP0139226 (6,11-Di-O-acetylalbrassitriol)

Structure for NP0139226 (6,11-Di-O-acetylalbrassitriol)

3D Structure for NP0139226 (6,11-Di-O-acetylalbrassitriol)