NP-MRD: Showing NP-Card for 5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol (NP0220673)

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Record Information

Version

2.0

Created at

2022-09-05 22:03:14 UTC

Updated at

2022-09-05 22:03:14 UTC

NP-MRD ID

NP0220673

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol

Description

A-L-Arabinofuranosyl-(1->3)-b-D-xylopyranosyl-(1->4)-D-xylose 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. 5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol is found in Litsea monopetala. A-L-Arabinofuranosyl-(1->3)-b-D-xylopyranosyl-(1->4)-D-xylose is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061310422D          

 28 30  0  0  0  0            999 V2000
   -0.5846   -4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -7.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768   -9.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -6.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -9.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -9.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467  -10.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -6.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262  -10.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -7.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -3.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -5.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -2.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -9.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316  -11.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -7.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906  -11.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413  -10.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -7.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -5.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -8.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -5.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16  1  1  0  0  0  0
 17  4  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 13  1  0  0  0  0
 24  3  1  0  0  0  0
 24 13  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  1  0  0  0  0
 26  5  1  0  0  0  0
 26 15  1  0  0  0  0
 27  6  1  0  0  0  0
 27 14  1  0  0  0  0
 28 12  1  0  0  0  0
 28 15  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.4070    2.9740   -1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644    2.0558   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556    0.8270   -1.6359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0972    0.2751   -1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -0.3855   -0.3812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0919   -1.4387   -0.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964   -1.3971    0.5644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0574   -2.5271    1.5249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6346   -2.1506    2.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -2.8299    1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -1.5618    2.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -1.2066    0.7356 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0778   -0.0103    0.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -0.1185    0.2798 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3766    0.2963    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704    0.6258    0.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    1.7701   -0.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8348    2.9179    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    2.0022   -0.6457 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3070    2.7657   -1.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    0.6341   -1.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5628    0.0258   -1.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -1.1996   -0.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1246    0.0796   -0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -0.8933   -0.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7864   -0.4559    1.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2412   -0.2588   -1.0892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3444    0.3653   -0.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    3.4632   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134    1.7589    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    2.5738   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625    1.1185   -2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655    0.3255    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.4412    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714   -3.4774    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -1.1762    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -3.2932    2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -3.4424    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -2.0255    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -1.1939    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526   -0.5669    2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    1.1710    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345    1.6745   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8031    2.8337    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824    2.5136    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    3.3190   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    0.6916   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459   -0.9429   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   -1.9341   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    0.0423   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -2.0046   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434   -1.0836    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5456   -0.9740   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1775   -0.1105   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 12 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 23  7  1  0
 21 14  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  6
  5 33  1  1
  7 34  1  1
  8 35  1  6
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  6
 14 40  1  6
 15 41  1  0
 15 42  1  0
 17 43  1  6
 18 44  1  0
 19 45  1  1
 20 46  1  0
 21 47  1  6
 22 48  1  0
 23 49  1  6
 24 50  1  0
 25 51  1  1
 26 52  1  0
 27 53  1  6
 28 54  1  0
M  END


  Mrv0541 05061310422D          

 28 30  0  0  0  0            999 V2000
   -0.5846   -4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -7.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768   -9.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -6.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -9.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -9.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467  -10.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -6.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262  -10.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -7.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -3.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -5.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -2.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -9.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316  -11.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -7.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906  -11.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413  -10.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -7.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -5.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -8.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -5.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16  1  1  0  0  0  0
 17  4  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 13  1  0  0  0  0
 24  3  1  0  0  0  0
 24 13  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  1  0  0  0  0
 26  5  1  0  0  0  0
 26 15  1  0  0  0  0
 27  6  1  0  0  0  0
 27 14  1  0  0  0  0
 28 12  1  0  0  0  0
 28 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220673

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2C(O)COC(OC3COC(O)C(O)C3O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O13/c16-1-5-7(18)10(21)15(26-5)28-12-4(17)2-25-14(11(12)22)27-6-3-24-13(23)9(20)8(6)19/h4-23H,1-3H2

> <INCHI_KEY>
FUDXMJHOJWYSEJ-UHFFFAOYSA-N

> <FORMULA>
C15H26O13

> <MOLECULAR_WEIGHT>
414.3591

> <EXACT_MASS>
414.137340918

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52161879222403

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-4.583205683333333

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.004492494284074

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.231859989384539

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811434808997

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999995

> <JCHEM_REFRACTIVITY>
82.86250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.091  -7.474   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.693 -13.635   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.877 -17.534   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.319 -12.229   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.556  -7.950   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.408 -17.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.802  -7.045   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.313 -18.619   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.687 -20.026   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.048  -7.950   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.756 -13.313   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.851 -12.068   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.156 -20.187   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.129 -14.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.572  -9.415   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.771  -5.968   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.414 -10.983   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.802  -5.505   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.845 -18.458   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.592 -21.272   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.512  -7.474   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.287 -13.153   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.529 -21.594   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.250 -18.941   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.598 -14.881   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.032  -9.415   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.035 -15.966   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.477 -10.661   0.000  0.00  0.00           O+0
CONECT    1    5   16                                                       
CONECT    2    4   25                                                       
CONECT    3    6   24                                                       
CONECT    4    2   12   17                                                  
CONECT    5    1    7   26                                                  
CONECT    6    3    8   27                                                  
CONECT    7    5   10   18                                                  
CONECT    8    6    9   19                                                  
CONECT    9    8   13   20                                                  
CONECT   10    7   15   21                                                  
CONECT   11   12   14   22                                                  
CONECT   12    4   11   28                                                  
CONECT   13    9   23   24                                                  
CONECT   14   11   25   27                                                  
CONECT   15   10   26   28                                                  
CONECT   16    1                                                            
CONECT   17    4                                                            
CONECT   18    7                                                            
CONECT   19    8                                                            
CONECT   20    9                                                            
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   13                                                            
CONECT   24    3   13                                                       
CONECT   25    2   14                                                       
CONECT   26    5   15                                                       
CONECT   27    6   14                                                       
CONECT   28   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆O₁₃

Average Mass

414.3591 Da

Monoisotopic Mass

414.13734 Da

IUPAC Name

5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol

Traditional Name

5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C(O)COC(OC3COC(O)C(O)C3O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C15H26O13/c16-1-5-7(18)10(21)15(26-5)28-12-4(17)2-25-14(11(12)22)27-6-3-24-13(23)9(20)8(6)19/h4-23H,1-3H2

InChI Key

FUDXMJHOJWYSEJ-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
Litsea monopetala	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
O-glycosyl compound
Glycosyl compound
Oxane
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
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
logP	-2.8	ALOGPS
logP	-4.6	ChemAxon
logS	0.17	ALOGPS
pKa (Strongest Acidic)	11.23	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	82.86 m³·mol⁻¹	ChemAxon
Polarizability	38.52 Å³	ChemAxon
Number of Rings	3	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

HMDB0038865

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018305

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

78382559

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol (NP0220673)

MOL for NP0220673 (5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol)

3D MOL for NP0220673 (5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol)

3D SDF for NP0220673 (5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol)

3D-SDF for NP0220673 (5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol)

PDB for NP0220673 (5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol)

3D PDB for NP0220673 (5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol)

SMILES for NP0220673 (5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol)

INCHI for NP0220673 (5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol)

Structure for NP0220673 (5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol)

3D Structure for NP0220673 (5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol)