NP-MRD: Showing NP-Card for Maltoheptaose (NP0333933)

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Record Information

Version

2.0

Created at

2024-09-09 21:19:41 UTC

Updated at

2024-09-09 21:19:42 UTC

NP-MRD ID

NP0333933

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Maltoheptaose

Description

Maltooligosaccharide mixtures are important food additives (sweeteners, gelling agents and viscosity modifiers)

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05242323512D          

 78 84  0  0  0  0            999 V2000
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M  END


  Mrv2104 05242323512D          

 78 84  0  0  0  0            999 V2000
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  9 30  1  0  0  0  0
  9 66  1  0  0  0  0
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 11 68  1  0  0  0  0
 12 33  1  0  0  0  0
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 13 34  1  0  0  0  0
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 15 16  1  0  0  0  0
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 20 28  1  0  0  0  0
 20 33  1  0  0  0  0
 20 55  1  0  0  0  0
 21 27  1  0  0  0  0
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 22 29  1  0  0  0  0
 22 35  1  0  0  0  0
 22 57  1  0  0  0  0
 23 36  1  0  0  0  0
 23 58  1  0  0  0  0
 24 37  1  0  0  0  0
 24 59  1  0  0  0  0
 25 38  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0333933

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4C(O)C(O)C(OC5C(O)C(O)C(OC6C(O)C(O)C(OC7C(O)C(O)C(O)OC7CO)OC6CO)OC5CO)OC4CO)OC3CO)OC2CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2

> <INCHI_KEY>
BNABBHGYYMZMOA-UHFFFAOYNA-N

> <FORMULA>
C42H72O36

> <MOLECULAR_WEIGHT>
1153.002

> <EXACT_MASS>
1152.380328638

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
109.86832440170356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-13.557553092

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.684720883658816

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.13165058484601

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9445085978922863

> <JCHEM_POLAR_SURFACE_AREA>
585.2800000000003

> <JCHEM_REFRACTIVITY>
230.40320000000028

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -13.337   4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -17.338   2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      20.005   2.310   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    8   43                                                       
CONECT    2    9   44                                                       
CONECT    3   10   45                                                       
CONECT    4   11   46                                                       
CONECT    5   12   47                                                       
CONECT    6   13   48                                                       
CONECT    7   14   49                                                       
CONECT    8    1   15   67                                                  
CONECT    9    2   30   66                                                  
CONECT   10    3   31   69                                                  
CONECT   11    4   32   68                                                  
CONECT   12    5   33   71                                                  
CONECT   13    6   34   70                                                  
CONECT   14    7   35   72                                                  
CONECT   15    8   16   50                                                  
CONECT   16   15   24   51                                                  
CONECT   17   23   30   52                                                  
CONECT   18   26   31   53                                                  
CONECT   19   25   32   54                                                  
CONECT   20   28   33   55                                                  
CONECT   21   27   34   56                                                  
CONECT   22   29   35   57                                                  
CONECT   23   17   36   58                                                  
CONECT   24   16   37   59                                                  
CONECT   25   19   38   60                                                  
CONECT   26   18   39   61                                                  
CONECT   27   21   40   62                                                  
CONECT   28   20   41   63                                                  
CONECT   29   22   42   64                                                  
CONECT   30    9   17   73                                                  
CONECT   31   10   18   74                                                  
CONECT   32   11   19   75                                                  
CONECT   33   12   20   76                                                  
CONECT   34   13   21   77                                                  
CONECT   35   14   22   78                                                  
CONECT   36   23   65   66                                                  
CONECT   37   24   67   74                                                  
CONECT   38   25   68   73                                                  
CONECT   39   26   69   76                                                  
CONECT   40   27   70   75                                                  
CONECT   41   28   71   78                                                  
CONECT   42   29   72   77                                                  
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   36                                                            
CONECT   66    9   36                                                       
CONECT   67    8   37                                                       
CONECT   68   11   38                                                       
CONECT   69   10   39                                                       
CONECT   70   13   40                                                       
CONECT   71   12   41                                                       
CONECT   72   14   42                                                       
CONECT   73   30   38                                                       
CONECT   74   31   37                                                       
CONECT   75   32   40                                                       
CONECT   76   33   39                                                       
CONECT   77   34   42                                                       
CONECT   78   35   41                                                       
MASTER        0    0    0    0    0    0    0    0   78    0  168    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₂O₃₆

Average Mass

1153.0020 Da

Monoisotopic Mass

1152.38033 Da

IUPAC Name

2-[(6-{[6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4C(O)C(O)C(OC5C(O)C(O)C(OC6C(O)C(O)C(OC7C(O)C(O)C(O)OC7CO)OC6CO)OC5CO)OC4CO)OC3CO)OC2CO)C(O)C(O)C1O

InChI Identifier

InChI=1/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2

InChI Key

BNABBHGYYMZMOA-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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
logP	-14	ChemAxon
pKa (Strongest Acidic)	11.13	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	585.28 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	230.4 m³·mol⁻¹	ChemAxon
Polarizability	109.87 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mulia T, Ercan E, Mumtaz M, Lin YC, Borsali R, Chen WC: Carbohydrate-based block copolymers with sub-10 nm face-centered cubic nanostructures for low-power-consuming and ultraviolet light-triggered synaptic phototransistors. Carbohydr Polym. 2024 Nov 15;344:122476. doi: 10.1016/j.carbpol.2024.122476. Epub 2024 Jul 14. [PubMed:39218535 ]
Miki T, Yamamoto S, Liu C, Torikai K, Kinoshita M, Matsumori N, Kawai T: Highly sensitive two-dimensional profiling of N-linked glycans by hydrophilic interaction liquid chromatography and dual stacking capillary gel electrophoresis. Anal Chim Acta. 2024 Sep 1;1320:342990. doi: 10.1016/j.aca.2024.342990. Epub 2024 Jul 19. [PubMed:39142768 ]
Zhou Z, Sarwar A, Xue R, Hu G, Wu J, Aziz T, Alasmari AF, Yang Z, Yang Z: Metabolomics analysis of potential functional metabolites in synbiotic ice cream made with probiotic Saccharomyces cerevisiae var. boulardii CNCM I-745 and prebiotic inulin. Food Chem. 2024 Oct 1;454:139839. doi: 10.1016/j.foodchem.2024.139839. Epub 2024 May 25. [PubMed:38810444 ]
Totani M, Nakamichi A, Kadokawa JI: Enzymatic Assembly of Chitosan-Based Network Polysaccharides and Their Encapsulation and Release of Fluorescent Dye. Molecules. 2024 Apr 16;29(8):1804. doi: 10.3390/molecules29081804. [PubMed:38675624 ]
Takemiya K, Wang S, Liu Y, Murthy N, Goodman MM, Taylor WR: Isothermal titration calorimetry analysis of the binding between the maltodextrin binding protein malE of Staphylococcus aureus with maltodextrins of various lengths. Biochem Biophys Res Commun. 2024 Feb 5;695:149467. doi: 10.1016/j.bbrc.2023.149467. Epub 2024 Jan 4. [PubMed:38211531 ]

Showing NP-Card for Maltoheptaose (NP0333933)

MOL for NP0333933 (Maltoheptaose)

3D MOL for NP0333933 (Maltoheptaose)

3D SDF for NP0333933 (Maltoheptaose)

3D-SDF for NP0333933 (Maltoheptaose)

PDB for NP0333933 (Maltoheptaose)

3D PDB for NP0333933 (Maltoheptaose)

SMILES for NP0333933 (Maltoheptaose)

INCHI for NP0333933 (Maltoheptaose)

Structure for NP0333933 (Maltoheptaose)

3D Structure for NP0333933 (Maltoheptaose)