NP-MRD: Showing NP-Card for Isomogroside V (NP0140740)

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Record Information

Version

2.0

Created at

2022-06-29 21:49:36 UTC

Updated at

2022-06-29 21:49:36 UTC

NP-MRD ID

NP0140740

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isomogroside V

Description

Isomogroside V belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Isomogroside V was first documented in 2021 (PMID: 33387567). Based on a literature review very few articles have been published on Isomogroside V (PMID: 35586734).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223492D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292223492D          

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M  END
> <DATABASE_ID>
NP0140740

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C60H102O29/c1-23(9-13-35(57(4,5)79)87-55-50(89-54-47(77)42(72)38(68)29(20-63)83-54)43(73)39(69)31(85-55)22-80-51-45(75)40(70)36(66)27(18-61)81-51)24-15-16-58(6)32-12-10-25-26(60(32,8)33(65)17-59(24,58)7)11-14-34(56(25,2)3)86-52-48(78)44(74)49(30(21-64)84-52)88-53-46(76)41(71)37(67)28(19-62)82-53/h10,23-24,26-55,61-79H,9,11-22H2,1-8H3/t23-,24-,26-,27-,28-,29-,30-,31-,32+,33-,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,58+,59-,60+/m1/s1

> <INCHI_KEY>
SQKPHECGTGXVQW-MRLZYGMXSA-N

> <FORMULA>
C60H102O29

> <MOLECULAR_WEIGHT>
1287.447

> <EXACT_MASS>
1286.650677264

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
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HETATM   75  C   UNK     0      -9.694  -4.032   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -10.217  -2.584   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -9.224  -1.407   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -7.708  -1.678   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -9.748   0.042   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -11.263   0.313   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -11.733  -2.313   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -10.687  -5.210   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -7.655  -5.752   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -6.716  -0.500   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -4.730   1.854   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       3.896  -2.398   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   32                                                  
CONECT   13   12   14   31                                                  
CONECT   14   13   15   30                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22                                                            
CONECT   28   21                                                            
CONECT   29   20                                                            
CONECT   30   14                                                            
CONECT   31   13                                                            
CONECT   32   12   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   34                                                            
CONECT   44    2   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52   89                                             
CONECT   48   47   44   49   88                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   87                                                  
CONECT   51   50   52   56   86                                             
CONECT   52   51   47   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   51   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   63                                                  
CONECT   60   59   55   61   62                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   59   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66   85                                                  
CONECT   66   65   67   84                                                  
CONECT   67   66   68   72                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68   64                                                       
CONECT   70   68   71                                                       
CONECT   71   70                                                            
CONECT   72   67   73                                                       
CONECT   73   72   74   78                                                  
CONECT   74   73   75   83                                                  
CONECT   75   74   76   82                                                  
CONECT   76   75   77   81                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77   73                                                       
CONECT   79   77   80                                                       
CONECT   80   79                                                            
CONECT   81   76                                                            
CONECT   82   75                                                            
CONECT   83   74                                                            
CONECT   84   66                                                            
CONECT   85   65                                                            
CONECT   86   51                                                            
CONECT   87   50                                                            
CONECT   88   48                                                            
CONECT   89   47                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  194    0
END

View in JSmol

Synonyms

Value	Source
Iso-mogroside V	MeSH

Chemical Formula

C₆₀H₁₀₂O₂₉

Average Mass

1287.4470 Da

Monoisotopic Mass

1286.65068 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C

InChI Identifier

InChI=1S/C60H102O29/c1-23(9-13-35(57(4,5)79)87-55-50(89-54-47(77)42(72)38(68)29(20-63)83-54)43(73)39(69)31(85-55)22-80-51-45(75)40(70)36(66)27(18-61)81-51)24-15-16-58(6)32-12-10-25-26(60(32,8)33(65)17-59(24,58)7)11-14-34(56(25,2)3)86-52-48(78)44(74)49(30(21-64)84-52)88-53-46(76)41(71)37(67)28(19-62)82-53/h10,23-24,26-55,61-79H,9,11-22H2,1-8H3/t23-,24-,26-,27-,28-,29-,30-,31-,32+,33-,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,58+,59-,60+/m1/s1

InChI Key

SQKPHECGTGXVQW-MRLZYGMXSA-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 cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Triterpenoid
Cucurbitacin skeleton
Oligosaccharide
25-hydroxysteroid
14-alpha-methylsteroid
11-hydroxysteroid
11-alpha-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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

30773379

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87753664

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hong HJ, Yang Q, Liu Q, Leong F, Chen XJ: Chemical Comparison of Monk Fruit Products Processed by Different Drying Methods Using High-Performance Thin-Layer Chromatography Combined With Chemometric Analysis. Front Nutr. 2022 May 2;9:887992. doi: 10.3389/fnut.2022.887992. eCollection 2022. [PubMed:35586734 ]
Bhusari S, Rodriguez C, Tarka SM Jr, Kwok D, Pugh G, Gujral J, Tonucci D: Comparative In vitro metabolism of purified mogrosides derived from monk fruit extracts. Regul Toxicol Pharmacol. 2021 Mar;120:104856. doi: 10.1016/j.yrtph.2020.104856. Epub 2020 Dec 31. [PubMed:33387567 ]

Showing NP-Card for Isomogroside V (NP0140740)

MOL for NP0140740 (Isomogroside V)

3D MOL for NP0140740 (Isomogroside V)

3D SDF for NP0140740 (Isomogroside V)

3D-SDF for NP0140740 (Isomogroside V)

PDB for NP0140740 (Isomogroside V)

3D PDB for NP0140740 (Isomogroside V)

SMILES for NP0140740 (Isomogroside V)

INCHI for NP0140740 (Isomogroside V)

Structure for NP0140740 (Isomogroside V)

3D Structure for NP0140740 (Isomogroside V)