Np mrd loader

Showing NP-Card for Neotrehalose (NP0341760)

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Record Information
Version2.0
Created at2024-09-12 10:44:14 UTC
Updated at2024-09-12 10:44:15 UTC
NP-MRD IDNP0341760
Secondary Accession NumbersNone
Natural Product Identification
Common NameNeotrehalose
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0341760 (Neotrehalose)


  Mrv2104 05272313162D          

 24 25  0  0  0  0            999 V2000
 9998.7820 9997.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.210610000.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.926410000.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.2106 9996.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.6423 9997.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.6423 9999.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7820 9998.5918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.354910000.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.640410000.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3549 9996.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9237 9997.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9237 9999.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3536 9999.4163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.6392 9999.0039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.6392 9998.1789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.3536 9997.7665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.0680 9998.1789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.0680 9999.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.2120 9999.4163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.4975 9999.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4975 9998.1789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.2120 9997.7665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.9264 9998.1789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.9264 9999.0039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 18  1  0  0  0  0
 17 18  1  0  0  0  0
  1 21  1  0  0  0  0
 21  7  1  1  0  0  0
 19  2  1  6  0  0  0
 24  6  1  1  0  0  0
 23  5  1  6  0  0  0
 22  4  1  1  0  0  0
 17  1  1  6  0  0  0
 13  8  1  1  0  0  0
 14 12  1  6  0  0  0
 15 11  1  1  0  0  0
 16 10  1  6  0  0  0
M  END
Download

3D MOL for NP0341760 (Neotrehalose)

Download
3D SDF for NP0341760 (Neotrehalose)

  Mrv2104 05272313162D          

 24 25  0  0  0  0            999 V2000
 9998.7820 9997.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.210610000.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.926410000.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.2106 9996.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.6423 9997.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.6423 9999.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7820 9998.5918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.354910000.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.640410000.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3549 9996.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9237 9997.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9237 9999.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3536 9999.4163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.6392 9999.0039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.6392 9998.1789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.3536 9997.7665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.0680 9998.1789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.0680 9999.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.2120 9999.4163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.4975 9999.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4975 9998.1789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.2120 9997.7665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.9264 9998.1789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.9264 9999.0039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 18  1  0  0  0  0
 17 18  1  0  0  0  0
  1 21  1  0  0  0  0
 21  7  1  1  0  0  0
 19  2  1  6  0  0  0
 24  6  1  1  0  0  0
 23  5  1  6  0  0  0
 22  4  1  1  0  0  0
 17  1  1  6  0  0  0
 13  8  1  1  0  0  0
 14 12  1  6  0  0  0
 15 11  1  1  0  0  0
 16 10  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0341760

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/s2

> <INCHI_KEY>
HDTRYLNUVZCQOY-GQNXUWPWNA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.297

> <EXACT_MASS>
342.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.808367767490637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-4.703374863666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.427499300678097

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.905896476873203

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084769765199

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.33670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
α,β-trehalose

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0341760 (Neotrehalose)
Download
PDB for NP0341760 (Neotrehalose)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  O   UNK     0    8664.3938662.498   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8667.0608667.118   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8668.3968667.888   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8667.0608660.958   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8669.7328662.498   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8669.7328665.578   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0    8664.3938664.038   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0    8661.7298667.118   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8660.3958667.888   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8661.7298660.958   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8659.0588662.498   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8659.0588665.578   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8661.7278665.577   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8660.3938664.807   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8660.3938663.267   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8661.7278662.498   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8663.0608663.267   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0    8663.0608664.807   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    8667.0628665.577   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0    8665.7298664.807   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0    8665.7298663.267   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8667.0628662.498   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.3968663.267   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.3968664.807   0.000  0.00  0.00           C+0
CONECT    1   21   17                                                       
CONECT    2    3   19                                                       
CONECT    3    2                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   21                                                            
CONECT    8    9   13                                                       
CONECT    9    8                                                            
CONECT   10   16                                                            
CONECT   11   15                                                            
CONECT   12   14                                                            
CONECT   13   14   18    8                                                  
CONECT   14   13   15   12                                                  
CONECT   15   14   16   11                                                  
CONECT   16   15   17   10                                                  
CONECT   17   16   18    1                                                  
CONECT   18   13   17                                                       
CONECT   19   24   20    2                                                  
CONECT   20   19   21                                                       
CONECT   21   22   20    1    7                                             
CONECT   22   21   23    4                                                  
CONECT   23   22   24    5                                                  
CONECT   24   19   23    6                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

Download
3D PDB for NP0341760 (Neotrehalose)
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SMILES for NP0341760 (Neotrehalose)
[H][C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Download
INCHI for NP0341760 (Neotrehalose)
InChI=1/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/s2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC12H22O11
Average Mass342.2970 Da
Monoisotopic Mass342.11621 Da
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol
Traditional Nameα,β-trehalose
CAS Registry NumberNot Available
SMILES
[H][C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/s2
InChI KeyHDTRYLNUVZCQOY-GQNXUWPWNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-4.7ChemAxon
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area189.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.34 m³·mol⁻¹ChemAxon
Polarizability30.81 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available