NP-MRD: Showing NP-Card for Amooracetal (NP0141069)

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Record Information

Version

2.0

Created at

2022-06-29 22:09:30 UTC

Updated at

2022-06-29 22:09:31 UTC

NP-MRD ID

NP0141069

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amooracetal

Description

Amooracetal belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Amooracetal.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200092D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306302200092D          

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   -3.0071   -0.7301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8317   -0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    0.0191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4607    0.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    0.0624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0019    0.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150   -0.1702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5158   -0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7050    0.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2573   -1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1636   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899    0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  1  0  0  0
 10 18  1  6  0  0  0
  6 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 25 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  1  0  0  0
 35 36  1  0  0  0  0
 19 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0141069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1O[C@@](C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)(OC)[C@H]1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O5/c1-27(2)23-11-10-22-21(29(23,5)15-14-24(27)33)13-17-30(6)20(12-16-31(22,30)7)19-18-32(35-9,36-25(19)34-8)26-28(3,4)37-26/h10,19-21,23-26,33H,11-18H2,1-9H3/t19-,20-,21-,23-,24+,25+,26-,29+,30-,31+,32+/m0/s1

> <INCHI_KEY>
LUGXHMKUSQNWEN-RYZUBBMNSA-N

> <FORMULA>
C32H52O5

> <MOLECULAR_WEIGHT>
516.763

> <EXACT_MASS>
516.381474774

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.153  -1.413   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.676   0.036   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.460   0.981   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.185   0.117   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.737   0.640   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.466   2.156   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.175  -0.318   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.296  -1.373   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.649   0.126   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.814  -2.836   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.505  -2.327   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.754   1.135   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.342   2.618   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19   22                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    5   11   18                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13    9   15   16                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13                                                            
CONECT   18   10                                                            
CONECT   19    6    2   20   37                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    2   23                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30   35                                             
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   25   31   32                                                  
CONECT   31   30   32   33   34                                             
CONECT   32   31   30                                                       
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   25   36                                                       
CONECT   36   35                                                            
CONECT   37   19                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₅

Average Mass

516.7630 Da

Monoisotopic Mass

516.38147 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H]1O[C@@](C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)(OC)[C@H]1OC1(C)C

InChI Identifier

InChI=1S/C32H52O5/c1-27(2)23-11-10-22-21(29(23,5)15-14-24(27)33)13-17-30(6)20(12-16-31(22,30)7)19-18-32(35-9,36-25(19)34-8)26-28(3,4)37-26/h10,19-21,23-26,33H,11-18H2,1-9H3/t19-,20-,21-,23-,24+,25+,26-,29+,30-,31+,32+/m0/s1

InChI Key

LUGXHMKUSQNWEN-RYZUBBMNSA-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 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
Cholesterol-skeleton
Cholestane-skeleton
3-hydroxy-delta-7-steroid
3-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Steroid
Ketal
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
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

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

62788126

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56838492

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Amooracetal (NP0141069)

MOL for NP0141069 (Amooracetal)

3D MOL for NP0141069 (Amooracetal)

3D SDF for NP0141069 (Amooracetal)

3D-SDF for NP0141069 (Amooracetal)

PDB for NP0141069 (Amooracetal)

3D PDB for NP0141069 (Amooracetal)

SMILES for NP0141069 (Amooracetal)

INCHI for NP0141069 (Amooracetal)

Structure for NP0141069 (Amooracetal)

3D Structure for NP0141069 (Amooracetal)