NP-MRD: Showing NP-Card for 3beta,7beta,15beta-trihydroxy-11-oxo-lanosta-8-en-24->20 lactone (NP0141285)

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Record Information

Version

2.0

Created at

2022-06-29 22:42:56 UTC

Updated at

2022-06-29 22:42:56 UTC

NP-MRD ID

NP0141285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta,7beta,15beta-trihydroxy-11-oxo-lanosta-8-en-24->20 lactone

Description

1694587-15-9 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 1694587-15-9.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200432D          

 33 37  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306302200432D          

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M  END
> <DATABASE_ID>
NP0141285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CCC(=O)O1)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O6/c1-23(2)16-11-14(28)22-21(24(16,3)9-7-18(23)30)15(29)13-25(4)17(12-19(31)27(22,25)6)26(5)10-8-20(32)33-26/h14,16-19,28,30-31H,7-13H2,1-6H3

> <INCHI_KEY>
SRCUJKNQZOLYMY-UHFFFAOYSA-N

> <FORMULA>
C27H40O6

> <MOLECULAR_WEIGHT>
460.611

> <EXACT_MASS>
460.282489008

$$$$

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      10.519   3.664   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.306  -2.866   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.219  -2.655   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.490  -1.139   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.876  -0.467   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.868  -0.413   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.286  -2.293   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.820   3.618   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.355   2.629   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.032   4.031   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.381   2.992   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   33                                             
CONECT    3    2    4   32                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11   31                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   19   29                                             
CONECT   16   15   10   17   28                                             
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21   25   26                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   20                                                       
CONECT   26   20                                                            
CONECT   27   17                                                            
CONECT   28   16                                                            
CONECT   29   15                                                            
CONECT   30    9                                                            
CONECT   31    6                                                            
CONECT   32    3                                                            
CONECT   33    2                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₆

Average Mass

460.6110 Da

Monoisotopic Mass

460.28249 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(CCC(=O)O1)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O

InChI Identifier

InChI=1S/C27H40O6/c1-23(2)16-11-14(28)22-21(24(16,3)9-7-18(23)30)15(29)13-25(4)17(12-19(31)27(22,25)6)26(5)10-8-20(32)33-26/h14,16-19,28,30-31H,7-13H2,1-6H3

InChI Key

SRCUJKNQZOLYMY-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 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 lactone
7-hydroxysteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
15-hydroxysteroid
3-hydroxysteroid
Steroid
Cyclohexenone
Gamma butyrolactone
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

72391201

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146160885

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3beta,7beta,15beta-trihydroxy-11-oxo-lanosta-8-en-24->20 lactone (NP0141285)

MOL for NP0141285 (3beta,7beta,15beta-trihydroxy-11-oxo-lanosta-8-en-24->20 lactone)

3D MOL for NP0141285 (3beta,7beta,15beta-trihydroxy-11-oxo-lanosta-8-en-24->20 lactone)

3D SDF for NP0141285 (3beta,7beta,15beta-trihydroxy-11-oxo-lanosta-8-en-24->20 lactone)

3D-SDF for NP0141285 (3beta,7beta,15beta-trihydroxy-11-oxo-lanosta-8-en-24->20 lactone)

PDB for NP0141285 (3beta,7beta,15beta-trihydroxy-11-oxo-lanosta-8-en-24->20 lactone)

3D PDB for NP0141285 (3beta,7beta,15beta-trihydroxy-11-oxo-lanosta-8-en-24->20 lactone)

SMILES for NP0141285 (3beta,7beta,15beta-trihydroxy-11-oxo-lanosta-8-en-24->20 lactone)

INCHI for NP0141285 (3beta,7beta,15beta-trihydroxy-11-oxo-lanosta-8-en-24->20 lactone)

Structure for NP0141285 (3beta,7beta,15beta-trihydroxy-11-oxo-lanosta-8-en-24->20 lactone)

3D Structure for NP0141285 (3beta,7beta,15beta-trihydroxy-11-oxo-lanosta-8-en-24->20 lactone)