NP-MRD: Showing NP-Card for Alisol K 23-acetate (NP0140772)

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Record Information

Version

2.0

Created at

2022-06-29 21:51:09 UTC

Updated at

2022-06-29 21:51:09 UTC

NP-MRD ID

NP0140772

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alisol K 23-acetate

Description

Alisol K 23-acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Alisol K 23-acetate is found in Alisma plantago-aquatica. Based on a literature review very few articles have been published on Alisol K 23-acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223512D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292223512D          

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    1.0337   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224    0.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438    1.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497    1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    1.5825    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  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14  2  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  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
 31 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 28 36  1  6  0  0  0
 24 37  1  1  0  0  0
 18 38  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0140772

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@H](OC(C)=O)[C@H]1OC1(C)C)[C@]12O[C@H]1C[C@@]1(C)C2=CC(=O)[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O6/c1-17(14-20(36-18(2)33)26-28(5,6)38-26)32-22-15-19(34)25-29(7)12-11-23(35)27(3,4)21(29)10-13-30(25,8)31(22,9)16-24(32)37-32/h15,17,20-21,24-26H,10-14,16H2,1-9H3/t17-,20+,21+,24+,25+,26-,29+,30+,31+,32-/m1/s1

> <INCHI_KEY>
UUJREHQYYSZHDT-URRJHNPRSA-N

> <FORMULA>
C32H46O6

> <MOLECULAR_WEIGHT>
526.714

> <EXACT_MASS>
526.329439201

$$$$

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       8.101  -2.396   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.267  -1.391   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.721  -1.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.009  -3.411   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.463  -3.918   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.976  -3.631   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.468  -5.085   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.354  -2.138   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.508  -3.476   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.842  -4.416   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.130  -5.929   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.584  -6.437   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.964  -6.935   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.979   0.122   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.332   1.621   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.454   0.566   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.015   2.420   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.849   1.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.445  -0.006   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.513  -1.232   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.985  -1.038   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.053  -2.264   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.389   0.382   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.321   1.608   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.725   3.028   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.197   3.222   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.265   1.996   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.861   0.576   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.930  -0.650   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.402  -0.456   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.194   0.964   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.722   1.158   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.738   2.190   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.455   3.164   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.878   3.724   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.457  -0.844   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.253   2.834   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.882   2.954   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6    5                                                       
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2   15   16   19                                             
CONECT   15   14   16   17                                                  
CONECT   16   15   14                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   24   38                                             
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   18   25   37                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   23   29   36                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   27   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   28                                                            
CONECT   37   24                                                            
CONECT   38   18                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Value	Source
Alisol K 23-acetic acid	Generator

Chemical Formula

C₃₂H₄₆O₆

Average Mass

526.7140 Da

Monoisotopic Mass

526.32944 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](OC(C)=O)[C@H]1OC1(C)C)[C@]12O[C@H]1C[C@@]1(C)C2=CC(=O)[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C

InChI Identifier

InChI=1S/C32H46O6/c1-17(14-20(36-18(2)33)26-28(5,6)38-26)32-22-15-19(34)25-29(7)12-11-23(35)27(3,4)21(29)10-13-30(25,8)31(22,9)16-24(32)37-32/h15,17,20-21,24-26H,10-14,16H2,1-9H3/t17-,20+,21+,24+,25+,26-,29+,30+,31+,32-/m1/s1

InChI Key

UUJREHQYYSZHDT-URRJHNPRSA-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
Alisma plantago-aquatica	LOTUS Database	35616633

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 ester
3-oxo-5-alpha-steroid
Oxosteroid
11-oxosteroid
3-oxosteroid
Steroid
Naphthopyran
Naphthalene
Cyclohexenone
Pyran
Oxane
Cyclic ketone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

57257058

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100936565

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Alisol K 23-acetate (NP0140772)

MOL for NP0140772 (Alisol K 23-acetate)

3D MOL for NP0140772 (Alisol K 23-acetate)

3D SDF for NP0140772 (Alisol K 23-acetate)

3D-SDF for NP0140772 (Alisol K 23-acetate)

PDB for NP0140772 (Alisol K 23-acetate)

3D PDB for NP0140772 (Alisol K 23-acetate)

SMILES for NP0140772 (Alisol K 23-acetate)

INCHI for NP0140772 (Alisol K 23-acetate)

Structure for NP0140772 (Alisol K 23-acetate)

3D Structure for NP0140772 (Alisol K 23-acetate)