NP-MRD: Showing NP-Card for Lentztrehalose (NP0012436)

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Record Information

Version

2.0

Created at

2021-01-05 21:49:05 UTC

Updated at

2021-07-15 17:11:45 UTC

NP-MRD ID

NP0012436

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lentztrehalose

Provided By

NPAtlas

Description

Lentztrehalose is found in Lentzea sp. Lentztrehalose was first documented in 2014 (PMID: 24448628). Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117083D          

 62 63  0  0  0  0            999 V2000
    6.4187   -1.0446    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1487    0.1779    0.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8690    0.1497   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    1.2987    1.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    0.4519    0.3305 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1225    0.5537    1.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -0.5602   -0.5310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6786   -0.2868   -0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -0.3167    0.2970 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6169   -1.2383    0.0896 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9642   -2.6896    0.3498 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9179   -3.1743   -0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -0.8942    1.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    0.2685    0.6608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1199   -0.0233   -0.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936    0.3972    0.4500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9474    1.3811   -0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390    0.9365   -0.9722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6230    2.1502   -1.7041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7490    1.7877   -2.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1466    0.4165   -0.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8150   -0.5941   -0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2500    0.9080    2.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070   -0.7744    0.7763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3644   -1.5811   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864    1.2356   -0.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1016    1.1016   -1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    1.0777    0.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0968    1.2208    1.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880   -1.3393    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -0.7862    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -1.8628    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476   -0.8691   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3268    0.8508   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9023    0.5445   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6196    1.1149    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    1.4403   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -0.1501    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -0.6058   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636   -1.5696   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -0.6501    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -1.1618   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -2.8356    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -3.3352    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2248    0.3772    2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 29 61  1  6  0  0  0
 30 62  1  0  0  0  0
M  END

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
    6.4187   -1.0446    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1487    0.1779    0.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8690    0.1497   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    1.2987    1.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    0.4519    0.3305 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1225    0.5537    1.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -0.5602   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.2868   -0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -0.3167    0.2970 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6169   -1.2383    0.0896 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9642   -2.6896    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -3.1743   -0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9023    0.5445   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242117083D          

 62 63  0  0  0  0            999 V2000
    6.4187   -1.0446    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1487    0.1779    0.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8690    0.1497   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    1.2987    1.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    0.4519    0.3305 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1225    0.5537    1.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -0.5602   -0.5310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6786   -0.2868   -0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -0.3167    0.2970 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6169   -1.2383    0.0896 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0968    1.2208    1.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9023    0.5445   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6196    1.1149    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    1.4403   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -0.1501    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -0.6058   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636   -1.5696   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -0.6501    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -1.1618   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -2.8356    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -3.3352    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -3.2982   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7716   -1.3489    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0001    0.8190   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256    1.8745    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    0.3772    2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29  9  1  0  0  0  0
 25 16  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  6  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
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  9 42  1  1  0  0  0
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 27 59  1  6  0  0  0
 28 60  1  0  0  0  0
 29 61  1  6  0  0  0
 30 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012436

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O13/c1-17(2,26)8(20)5-27-14-7(4-19)29-16(13(25)11(14)23)30-15-12(24)10(22)9(21)6(3-18)28-15/h6-16,18-26H,3-5H2,1-2H3/t6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-/m1/s1

> <INCHI_KEY>
JQXMCRHNXBMTMR-AOTIWLIOSA-N

> <FORMULA>
C17H32O13

> <MOLECULAR_WEIGHT>
444.43

> <EXACT_MASS>
444.18429109

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.83196026251942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.00

> <JCHEM_LOGP>
-4.6835336210000005

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.433505986184144

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.915125570960631

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981304108276926

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999998

> <JCHEM_REFRACTIVITY>
94.39970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
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   -5.2500    0.9080    2.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0968    1.2208    1.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9023    0.5445   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6196    1.1149    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2248    0.3772    2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
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  5  7  1  0
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  9 10  1  0
 10 11  1  0
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 10 13  1  0
 13 14  1  0
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 17 18  1  0
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 18 21  1  0
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 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
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 27 29  1  0
 29 30  1  0
 29  9  1  0
 25 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  1
 10 43  1  6
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 16 48  1  1
 18 49  1  6
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 25 57  1  1
 26 58  1  0
 27 59  1  6
 28 60  1  0
 29 61  1  6
 30 62  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.419  -1.045   1.327  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.149   0.178   0.515  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.869   0.150  -0.803  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.634   1.299   1.231  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.661   0.452   0.331  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.122   0.554   1.586  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.999  -0.560  -0.531  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.679  -0.287  -0.741  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.812  -0.317   0.297  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.617  -1.238   0.090  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.964  -2.690   0.350  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.918  -3.174  -0.542  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.349  -0.894   1.037  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.033   0.269   0.661  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.120  -0.023  -0.158  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.294   0.397   0.450  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.947   1.381  -0.278  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.039   0.937  -0.972  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.623   2.150  -1.704  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.749   1.788  -2.444  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.147   0.417  -0.082  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.815  -0.594  -0.768  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.543  -0.176   1.168  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.250   0.908   2.018  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.207  -0.774   0.776  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.364  -1.581  -0.341  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.086   1.236  -0.043  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.102   1.102  -1.410  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.254   1.078   0.593  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.097   1.221   1.967  0.00  0.00           O+0
HETATM   31  H   UNK     0       7.488  -1.339   1.138  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.383  -0.786   2.418  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.741  -1.863   1.053  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.948  -0.869  -1.236  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.327   0.851  -1.490  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.902   0.545  -0.658  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.620   1.115   2.201  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.635   1.440  -0.217  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.464  -0.150   2.159  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.490  -0.606  -1.550  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.064  -1.570  -0.048  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.314  -0.650   1.220  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.172  -1.162  -0.901  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.312  -2.836   1.399  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.079  -3.335   0.242  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.465  -3.298  -1.414  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.331   0.766   1.608  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.025   0.850   1.425  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.796   0.205  -1.785  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.853   2.654  -2.321  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.961   2.861  -0.919  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.414   2.526  -2.427  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.865   1.202   0.208  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.658  -0.799  -0.263  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.207  -0.913   1.653  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.243   0.618   2.971  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.772  -1.349   1.619  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.514  -1.615  -0.884  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.442   2.274   0.187  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.000   0.819  -1.713  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.926   1.875   0.215  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.225   0.377   2.466  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3    4    5                                             
CONECT    3    2   34   35   36                                             
CONECT    4    2   37                                                       
CONECT    5    2    6    7   38                                             
CONECT    6    5   39                                                       
CONECT    7    5    8   40   41                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   29   42                                             
CONECT   10    9   11   13   43                                             
CONECT   11   10   12   44   45                                             
CONECT   12   11   46                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   27   47                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   25   48                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   21   49                                             
CONECT   19   18   20   50   51                                             
CONECT   20   19   52                                                       
CONECT   21   18   22   23   53                                             
CONECT   22   21   54                                                       
CONECT   23   21   24   25   55                                             
CONECT   24   23   56                                                       
CONECT   25   23   26   16   57                                             
CONECT   26   25   58                                                       
CONECT   27   14   28   29   59                                             
CONECT   28   27   60                                                       
CONECT   29   27   30    9   61                                             
CONECT   30   29   62                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   16                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

RDKit          3D

62 63  0  0  0  0  0  0  0  0999 V2000
    6.4187   -1.0446    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1487    0.1779    0.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8690    0.1497   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    1.2987    1.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    0.4519    0.3305 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1225    0.5537    1.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -0.5602   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.2868   -0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -0.3167    0.2970 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6169   -1.2383    0.0896 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9642   -2.6896    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -3.1743   -0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -0.8942    1.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    0.2685    0.6608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1199   -0.0233   -0.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936    0.3972    0.4500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9474    1.3811   -0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390    0.9365   -0.9722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6230    2.1502   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7490    1.7877   -2.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1466    0.4165   -0.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8150   -0.5941   -0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429   -0.1756    1.1678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2500    0.9080    2.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070   -0.7744    0.7763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3644   -1.5811   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864    1.2356   -0.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1016    1.1016   -1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    1.0777    0.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0968    1.2208    1.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880   -1.3393    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -0.7862    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -1.8628    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476   -0.8691   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3268    0.8508   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9023    0.5445   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6196    1.1149    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    1.4403   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -0.1501    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -0.6058   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636   -1.5696   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -0.6501    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -1.1618   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -2.8356    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -3.3352    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -3.2982   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    0.7660    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    0.8502    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962    0.2054   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533    2.6542   -2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9607    2.8614   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4136    2.5261   -2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8649    1.2023    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6580   -0.7986   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2069   -0.9126    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426    0.6179    2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -1.3489    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139   -1.6145   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    2.2741    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001    0.8190   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256    1.8745    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    0.3772    2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  9  1  0
 25 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  1
 10 43  1  6
 11 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  1
 16 48  1  1
 18 49  1  6
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  1
 22 54  1  0
 23 55  1  1
 24 56  1  0
 25 57  1  1
 26 58  1  0
 27 59  1  6
 28 60  1  0
 29 61  1  6
 30 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₇H₃₂O₁₃

Average Mass

444.4300 Da

Monoisotopic Mass

444.18429 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)(O)C(O)CO[C@@H]1[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C17H32O13/c1-17(2,26)8(20)5-27-14-7(4-19)29-16(13(25)11(14)23)30-15-12(24)10(22)9(21)6(3-18)28-15/h6-16,18-26H,3-5H2,1-2H3/t6-,7-,8?,9-,10+,11-,12-,13-,14-,15-,16-/m1/s1

InChI Key

JQXMCRHNXBMTMR-AOTIWLIOSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Lentzea sp.	NPAtlas	24448628

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	-3	ALOGPS
logP	-4.7	ChemAxon
logS	-0.2	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	218.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	94.4 m³·mol⁻¹	ChemAxon
Polarizability	42.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012691

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437783

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86342261

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wada S, Ohba S, Someno T, Hatano M, Nomoto A: Structure and biological properties of lentztrehalose: a novel trehalose analog. J Antibiot (Tokyo). 2014 Apr;67(4):319-22. doi: 10.1038/ja.2013.143. Epub 2014 Jan 22. [PubMed:24448628 ]

Showing NP-Card for Lentztrehalose (NP0012436)

MOL for NP0012436 (Lentztrehalose)

3D MOL for NP0012436 (Lentztrehalose)

3D SDF for NP0012436 (Lentztrehalose)

3D-SDF for NP0012436 (Lentztrehalose)

PDB for NP0012436 (Lentztrehalose)

3D PDB for NP0012436 (Lentztrehalose)

SMILES for NP0012436 (Lentztrehalose)

INCHI for NP0012436 (Lentztrehalose)

Structure for NP0012436 (Lentztrehalose)

3D Structure for NP0012436 (Lentztrehalose)