NP-MRD: Showing NP-Card for 1,1,1-Kestopentaose (NP0138412)

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Record Information

Version

1.0

Created at

2022-05-31 17:58:12 UTC

Updated at

2022-05-31 17:58:12 UTC

NP-MRD ID

NP0138412

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,1,1-Kestopentaose

Description

1,1,1-Kestopentaose belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 1,1,1-Kestopentaose is found in Saussurea costus. It was first documented in 2003 (PMID: 13677323). Based on a literature review a significant number of articles have been published on 1,1,1-kestopentaose (PMID: 35217201) (PMID: 34056460) (PMID: 35516339) (PMID: 26106398) (PMID: 16549681) (PMID: 16051449).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312219582D          

 56 60  0  0  0  0            999 V2000
   -2.7355   -3.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2991   -0.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9863   -1.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382    0.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    2.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652305312219582D          

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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 10 51  1  0  0  0  0
 51 52  1  0  0  0  0
  5 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138412

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(CO)(OCC2(OCC3(OCC4(OC5OC(CO)C(O)C(O)C5O)OC(CO)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O26/c31-1-10-15(37)20(42)21(43)26(51-10)56-30(25(47)19(41)14(5-35)55-30)9-50-29(24(46)18(40)13(4-34)54-29)8-49-28(23(45)17(39)12(3-33)53-28)7-48-27(6-36)22(44)16(38)11(2-32)52-27/h10-26,31-47H,1-9H2

> <INCHI_KEY>
QNTKVQQLMHZOKP-UHFFFAOYSA-N

> <FORMULA>
C30H52O26

> <MOLECULAR_WEIGHT>
828.72

> <EXACT_MASS>
828.274681794

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.06243730656425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({[2-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-9.317722200666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.861904932319923

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.462615313975911

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685881675997547

> <JCHEM_POLAR_SURFACE_AREA>
426.9800000000001

> <JCHEM_REFRACTIVITY>
167.3262000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({[2-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  O   UNK     0      -5.106  -5.895   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.529  -4.387   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.957  -2.641   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.292  -1.253   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.623  -0.212   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.865  -0.447   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.708  -2.242   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -6.231   1.201   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.547   2.746   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.823   3.987   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.485   4.771   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.539   3.346   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.898   1.583   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.709   0.513   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.086   1.052   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.832   1.851   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.397   3.468   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.774   4.347   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.215   3.803   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.406   4.779   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.146   5.885   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.879   6.406   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.157   6.299   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.037   7.979   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.716   6.842   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.784   8.175   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.524   5.866   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.053   6.532   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.392   0.417   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.201  -0.559   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.589  -2.065   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.889  -3.009   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.095   0.272   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.660  -0.121   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.705   1.762   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.202   2.384   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.266   2.290   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.361   1.207   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.150   0.521   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.136  -1.058   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.670  -0.169   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.743  -1.680   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.147   0.063   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.567  -1.669   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.922   2.909   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -9.287   3.621   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.989   3.603   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -12.418   4.355   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.032   5.139   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -10.410   6.013   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.509   5.366   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.301   7.239   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.761  -0.923   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.576  -0.784   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.484  -2.438   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.445  -3.853   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   53                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   45   51                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   37   43                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29   35                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   16   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   16   36                                                  
CONECT   36   35                                                            
CONECT   37   13   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   13   44                                                  
CONECT   44   43                                                            
CONECT   45   10   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   10   52                                                  
CONECT   52   51                                                            
CONECT   53    5   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
beta-D-Fructofuranosyl(2-1)-beta-D-fructofuranosyl(2-1)-beta-D-fructofuranosyl (2-1)-beta-D-fructofuranosyl(2-1)-alpha-D-glucopyranoside	MeSH

Chemical Formula

C₃₀H₅₂O₂₆

Average Mass

828.7200 Da

Monoisotopic Mass

828.27468 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

59432-60-9

SMILES

OCC1OC(CO)(OCC2(OCC3(OCC4(OC5OC(CO)C(O)C(O)C5O)OC(CO)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C30H52O26/c31-1-10-15(37)20(42)21(43)26(51-10)56-30(25(47)19(41)14(5-35)55-30)9-50-29(24(46)18(40)13(4-34)54-29)8-49-28(23(45)17(39)12(3-33)53-28)7-48-27(6-36)22(44)16(38)11(2-32)52-27/h10-26,31-47H,1-9H2

InChI Key

QNTKVQQLMHZOKP-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

Species Name	Source	Reference
Saussurea costus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Oxolane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

14816889

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13375991

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Alvarado-Obando M, Contreras N, Leon D, Botero L, Beltran L, Diaz D, Rodriguez-Lopez A, Reyes LH, Almeciga-Diaz CJ, Sanchez OF: Engineering a heterologously expressed fructosyltransferase from Aspergillus oryzae N74 in Komagataella phaffii (Pichia pastoris) for kestose production. N Biotechnol. 2022 Jul 25;69:18-27. doi: 10.1016/j.nbt.2022.02.005. Epub 2022 Feb 22. [PubMed:35217201 ]
Hamdan DI, Fayed MAA, Adel R: Echinops taeckholmiana Amin: Optimization of a Tissue Culture Protocol, Biological Evaluation, and Chemical Profiling Using GC and LC-MS. ACS Omega. 2021 May 11;6(20):13105-13115. doi: 10.1021/acsomega.1c00837. eCollection 2021 May 25. [PubMed:34056460 ]
Charoenwongpaiboon T, Klaewkla M, Chunsrivirot S, Wangpaiboon K, Pichyangkura R, Field RA, Prousoontorn MH: Rational re-design of Lactobacillus reuteri 121 inulosucrase for product chain length control. RSC Adv. 2019 May 14;9(26):14957-14965. doi: 10.1039/c9ra02137j. eCollection 2019 May 9. [PubMed:35516339 ]
Cruz-Cardenas CI, Miranda-Ham ML, Castro-Concha LA, Ku-Cauich JR, Vergauwen R, Reijnders T, Van den Ende W, Escobedo-GraciaMedrano RM: Fructans and other water soluble carbohydrates in vegetative organs and fruits of different Musa spp. accessions. Front Plant Sci. 2015 Jun 9;6:395. doi: 10.3389/fpls.2015.00395. eCollection 2015. [PubMed:26106398 ]
Ozimek LK, Kralj S, van der Maarel MJEC, Dijkhuizen L: The levansucrase and inulosucrase enzymes of Lactobacillus reuteri 121 catalyse processive and non-processive transglycosylation reactions. Microbiology (Reading). 2006 Apr;152(Pt 4):1187-1196. doi: 10.1099/mic.0.28484-0. [PubMed:16549681 ]
Kawakami A, Yoshida M, Van den Ende W: Molecular cloning and functional analysis of a novel 6&1-FEH from wheat (Triticum aestivum L.) preferentially degrading small graminans like bifurcose. Gene. 2005 Sep 26;358:93-101. doi: 10.1016/j.gene.2005.05.029. [PubMed:16051449 ]
Kang HK, Seo MY, Seo ES, Kim D, Chung SY, Kimura A, Day DF, Robyt JF: Cloning and expression of levansucrase from Leuconostoc mesenteroides B-512 FMC in Escherichia coli. Biochim Biophys Acta. 2005 Jan 21;1727(1):5-15. doi: 10.1016/j.bbaexp.2004.10.012. Epub 2005 Jan 4. [PubMed:15652153 ]
Chatterton NJ, Hardson PA: Fructans in crested wheatgrass leaves. J Plant Physiol. 2003 Aug;160(8):843-9. doi: 10.1078/0176-1617-01127. [PubMed:13677323 ]
Johnson X, Lidgett A, Chalmers J, Guthridge K, Jones E, Cummings N, Spangenberg G: Isolation and characterisation of an invertase cDNA from perennial ryegrass (Lolium perenne). J Plant Physiol. 2003 Aug;160(8):903-11. doi: 10.1078/0176-1617-01130. [PubMed:12964866 ]

Showing NP-Card for 1,1,1-Kestopentaose (NP0138412)

MOL for NP0138412 (1,1,1-Kestopentaose)

3D MOL for NP0138412 (1,1,1-Kestopentaose)

3D SDF for NP0138412 (1,1,1-Kestopentaose)

3D-SDF for NP0138412 (1,1,1-Kestopentaose)

PDB for NP0138412 (1,1,1-Kestopentaose)

3D PDB for NP0138412 (1,1,1-Kestopentaose)

SMILES for NP0138412 (1,1,1-Kestopentaose)

INCHI for NP0138412 (1,1,1-Kestopentaose)

Structure for NP0138412 (1,1,1-Kestopentaose)

3D Structure for NP0138412 (1,1,1-Kestopentaose)