NP-MRD: Showing NP-Card for leucrose (NP0189470)

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Record Information

Version

2.0

Created at

2022-09-04 05:57:15 UTC

Updated at

2022-09-04 05:57:15 UTC

NP-MRD ID

NP0189470

Secondary Accession Numbers

None

Natural Product Identification

Common Name

leucrose

Description

Leucrose belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. leucrose is found in Pogostemon cablin. Leucrose is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 09041213502D          

 31 31  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    5.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750    5.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    5.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572    5.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  1  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  2  0  0  0  0
  7 17  1  6  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 10 20  1  1  0  0  0
 11 21  1  6  0  0  0
  5 22  1  6  0  0  0
 12 22  1  6  0  0  0
 23  6  1  0  0  0  0
 23 12  1  0  0  0  0
  5 24  1  6  0  0  0
  6 25  1  6  0  0  0
  7 26  1  6  0  0  0
  8 27  1  6  0  0  0
  9 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  1  0  0  0
 12 31  1  1  0  0  0
M  END

     RDKit          3D

 45 45  0  0  0  0  0  0  0  0999 V2000
    5.3534    0.4897    0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163    0.8375    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    2.1508    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    2.8378    1.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.0836   -0.6473 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0397   -1.2379   -0.9291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857   -0.2494   -0.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0630   -1.0175    1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -0.6488   -1.0239 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0808   -2.0308   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -2.1273   -2.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -0.4739   -0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    0.4837   -0.7149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2733   -0.2257   -1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -0.8316   -0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0717   -1.7240   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593   -2.3267    0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370    0.1473    0.8968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2090   -0.4643    1.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    0.7419    1.4851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4200    1.5829    2.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    1.5137    0.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5312    2.2818    0.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    2.7563   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    1.9726    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081    2.6167    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    0.4384   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725   -0.9842   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    0.7947    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -1.5857    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    0.0847   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186   -2.4672   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -2.7650   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -1.4539   -3.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650    1.0173   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -1.4933    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -2.5156   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -1.0707   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025   -2.6976    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980    0.9623    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -0.1252    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -0.0653    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    1.9818    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    2.1576   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    2.8158    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  5  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 13  1  0
  5 27  1  6
  6 28  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  7 29  1  1
  8 30  1  0
  9 31  1  6
 10 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  6
 15 36  1  1
 16 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  6
 19 41  1  0
 20 42  1  1
 21 43  1  0
 22 44  1  6
 23 45  1  0
M  END


  Mrv0541 09041213502D          

 31 31  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    5.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750    5.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    5.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572    5.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  1  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  2  0  0  0  0
  7 17  1  6  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 10 20  1  1  0  0  0
 11 21  1  6  0  0  0
  5 22  1  6  0  0  0
 12 22  1  6  0  0  0
 23  6  1  0  0  0  0
 23 12  1  0  0  0  0
  5 24  1  6  0  0  0
  6 25  1  6  0  0  0
  7 26  1  6  0  0  0
  8 27  1  6  0  0  0
  9 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  1  0  0  0
 12 31  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0189470

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h5-15,17-21H,1-3H2/t5-,6-,7-,8-,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
DXALOGXSFLZLLN-WTZPKTTFSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
30.68480808958775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5R)-1,3,4,6-tetrahydroxy-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-5.037867537666667

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.442079352827061

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.898053364730506

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835639020468

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999995

> <JCHEM_REFRACTIVITY>
69.9751

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5R)-1,3,4,6-tetrahydroxy-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    4   13                                                       
CONECT    2    5   14                                                       
CONECT    3    6   15                                                       
CONECT    4    1    7   16                                                  
CONECT    5    2    8   22   24                                             
CONECT    6    3    9   23   25                                             
CONECT    7    4    8   17   26                                             
CONECT    8    5    7   18   27                                             
CONECT    9    6   10   19   28                                             
CONECT   10    9   11   20   29                                             
CONECT   11   10   12   21   30                                             
CONECT   12   11   22   23   31                                             
CONECT   13    1                                                            
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22    5   12                                                       
CONECT   23    6   12                                                       
CONECT   24    5                                                            
CONECT   25    6                                                            
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

View in JSmol

Synonyms

Value	Source
D-Glucopyranosyl-alpha(1-5)-D-fructopyranose	MeSH

Chemical Formula

C₁₂H₂₂O₁₁

Average Mass

342.2965 Da

Monoisotopic Mass

342.11621 Da

IUPAC Name

(3S,4S,5R)-1,3,4,6-tetrahydroxy-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one

Traditional Name

(3S,4S,5R)-1,3,4,6-tetrahydroxy-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(C(=O)CO)[C@]([H])(O)[C@@]([H])(CO)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h5-15,17-21H,1-3H2/t5-,6-,7-,8-,9-,10+,11-,12+/m1/s1

InChI Key

DXALOGXSFLZLLN-WTZPKTTFSA-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
Pogostemon cablin	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Acyloin
Beta-hydroxy ketone
Oxane
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
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
logP	-2.8	ALOGPS
logP	-5	ChemAxon
logS	-0.11	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	69.98 m³·mol⁻¹	ChemAxon
Polarizability	30.68 Å³	ChemAxon
Number of Rings	1	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

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

165577

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for leucrose (NP0189470)

MOL for NP0189470 (leucrose)

3D MOL for NP0189470 (leucrose)

3D SDF for NP0189470 (leucrose)

3D-SDF for NP0189470 (leucrose)

PDB for NP0189470 (leucrose)

3D PDB for NP0189470 (leucrose)

SMILES for NP0189470 (leucrose)

INCHI for NP0189470 (leucrose)

Structure for NP0189470 (leucrose)

3D Structure for NP0189470 (leucrose)