NP-MRD: Showing NP-Card for Methyl 6-acetoxyangolensate (NP0139813)

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Record Information

Version

2.0

Created at

2022-06-29 20:11:53 UTC

Updated at

2022-06-29 20:11:53 UTC

NP-MRD ID

NP0139813

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methyl 6-acetoxyangolensate

Description

Based on a literature review very few articles have been published on methyl (2S)-2-(acetyloxy)-2-[(1S,3S,7R,8R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]Heptadecan-7-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222112D          

 38 42  0  0  1  0            999 V2000
    6.9584   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738   -1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606   -1.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024   -0.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -0.1247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0465    0.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2619    0.9374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6133    0.3559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0217   -0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    0.7400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1262    0.8141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7914    1.5646    0.0000 O   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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  2  4  1  0  0  0  0
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  6  5  1  6  0  0  0
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  9 10  1  0  0  0  0
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 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 20  1  1  0  0  0
  7 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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  7 34  1  6  0  0  0
  5 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652306292222112D          

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 10 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
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  6  0  0  0
  8 18  1  1  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 20  1  1  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 12 28  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
 11 33  1  6  0  0  0
  7 34  1  6  0  0  0
  5 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139813

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@]34CC(=O)O[C@@H](C5=COC=C5)[C@]3(C)CC[C@@H](C4=C)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O9/c1-15-18-8-10-27(5)24(17-9-11-35-14-17)37-21(32)13-29(15,27)38-20-12-19(31)26(3,4)23(28(18,20)6)22(25(33)34-7)36-16(2)30/h9,11,14,18,20,22-24H,1,8,10,12-13H2,2-7H3/t18?,20-,22-,23-,24-,27-,28-,29-/m0/s1

> <INCHI_KEY>
QSQFOIMEVMOMIJ-FJUMVTKZSA-N

> <FORMULA>
C29H36O9

> <MOLECULAR_WEIGHT>
528.598

> <EXACT_MASS>
528.235932739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.322187249847545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-(acetyloxy)-2-[(1S,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.466368481

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.01061886927755

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8695518211773687

> <JCHEM_POLAR_SURFACE_AREA>
118.34000000000002

> <JCHEM_REFRACTIVITY>
131.96279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-(methyl (acetyloxy)[(1S,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]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      12.989  -2.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.524  -2.215   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.380  -3.246   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      11.205  -0.709   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.740  -0.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.420   1.274   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.956   1.750   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.745   0.664   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.641  -0.495   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.076  -0.179   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.673   1.381   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.102   1.520   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.477   2.921   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.380   4.182   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.746   5.585   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.934   4.023   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.756   2.654   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.737   1.663   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.648   0.574   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.068   3.721   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.636   3.256   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.780   4.287   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.245   3.810   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.389   4.841   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.565   2.304   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.081   2.571   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.634   1.196   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.208   0.266   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.697  -1.195   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.459  -2.111   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.795  -1.217   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.332   0.252   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.678   0.206   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.274   0.243   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.595  -1.263   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.131  -0.787   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.915  -2.769   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.771  -3.800   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8   21   34                                             
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17   33                                             
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11   18   20                                             
CONECT   18   17    8   19                                                  
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20    7   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    6   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   12   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28                                                       
CONECT   33   11                                                            
CONECT   34    7                                                            
CONECT   35    5   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2S)-2-(acetyloxy)-2-[(1S,3S,7R,8R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0,.0,]heptadecan-7-yl]acetic acid	Generator

Chemical Formula

C₂₉H₃₆O₉

Average Mass

528.5980 Da

Monoisotopic Mass

528.23593 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@]34CC(=O)O[C@@H](C5=COC=C5)[C@]3(C)CC[C@@H](C4=C)[C@]12C

InChI Identifier

InChI=1S/C29H36O9/c1-15-18-8-10-27(5)24(17-9-11-35-14-17)37-21(32)13-29(15,27)38-20-12-19(31)26(3,4)23(28(18,20)6)22(25(33)34-7)36-16(2)30/h9,11,14,18,20,22-24H,1,8,10,12-13H2,2-7H3/t18?,20-,22-,23-,24-,27-,28-,29-/m0/s1

InChI Key

QSQFOIMEVMOMIJ-FJUMVTKZSA-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

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

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

81368777

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163016587

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Methyl 6-acetoxyangolensate (NP0139813)

MOL for NP0139813 (Methyl 6-acetoxyangolensate)

3D MOL for NP0139813 (Methyl 6-acetoxyangolensate)

3D SDF for NP0139813 (Methyl 6-acetoxyangolensate)

3D-SDF for NP0139813 (Methyl 6-acetoxyangolensate)

PDB for NP0139813 (Methyl 6-acetoxyangolensate)

3D PDB for NP0139813 (Methyl 6-acetoxyangolensate)

SMILES for NP0139813 (Methyl 6-acetoxyangolensate)

INCHI for NP0139813 (Methyl 6-acetoxyangolensate)

Structure for NP0139813 (Methyl 6-acetoxyangolensate)

3D Structure for NP0139813 (Methyl 6-acetoxyangolensate)