NP-MRD: Showing NP-Card for β-allolactose (NP0255615)

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Record Information

Version

2.0

Created at

2022-09-07 20:10:05 UTC

Updated at

2022-09-07 20:10:05 UTC

NP-MRD ID

NP0255615

Secondary Accession Numbers

None

Natural Product Identification

Common Name

β-allolactose

Description

Beta-allolactose belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. β-allolactose is found in Penicillium chrysogenum. Beta-allolactose is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05041406462D          

 33 34  0  0  1  0            999 V2000
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    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
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    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
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    0.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -3.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    0.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -3.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  4  2  1  1  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
  5 14  1  1  0  0  0
  6 15  1  6  0  0  0
  7 16  1  1  0  0  0
  8 17  1  1  0  0  0
  9 18  1  6  0  0  0
 10 19  1  6  0  0  0
 11 20  1  1  0  0  0
 21  2  1  0  0  0  0
 12 21  1  1  0  0  0
 22  4  1  0  0  0  0
 22 11  1  0  0  0  0
 23  3  1  0  0  0  0
 23 12  1  0  0  0  0
  3 24  1  6  0  0  0
  4 25  1  6  0  0  0
  5 26  1  6  0  0  0
  6 27  1  1  0  0  0
  7 28  1  6  0  0  0
  8 29  1  6  0  0  0
  9 30  1  1  0  0  0
 10 31  1  1  0  0  0
 11 32  1  6  0  0  0
 12 33  1  6  0  0  0
M  END

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.4725    3.0835   -0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997    2.4380    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    1.1567    0.2616 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1700    1.3713   -0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    0.1872   -0.4748 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1203    0.3717   -0.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    0.1555    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    0.3578   -0.3381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4573   -0.5197   -1.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377   -1.1760   -1.3605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6501   -2.4083   -0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829   -0.2938   -0.9330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7243    0.8755   -1.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676    0.0768    0.5125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0560   -0.9347    1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    0.4302    0.7956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1129    1.6980    1.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -0.9273   -1.1969 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3674   -2.0725   -1.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -1.1755   -0.4109 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1543   -2.2071   -0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    0.1546   -0.4310 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3552    0.4702   -1.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    2.8257   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    2.1969    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    3.1105    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    0.6786    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -0.0843    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    0.9084    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -0.8801    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886    1.3870   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492   -1.4182   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -2.7713   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668   -0.7512   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    0.8060   -2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2410    0.9542    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189   -1.6263    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -0.2773    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    1.7336    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -0.7066   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -2.5572   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -1.3627    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -3.0383   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545    0.0720    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932   -0.3114   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 22  1  0
 22 23  1  0
 22 20  1  0
 20 21  1  0
 20 18  1  0
 18 19  1  0
  8 16  1  0
 16 17  1  0
 16 14  1  0
 14 15  1  0
 14 12  1  0
 12 13  1  0
 12 10  1  0
 18  5  1  0
 10 32  1  6
 11 33  1  0
  8 31  1  6
  7 29  1  0
  7 30  1  0
  5 28  1  1
  3 27  1  1
  2 25  1  0
  2 26  1  0
  1 24  1  0
 22 44  1  1
 23 45  1  0
 20 42  1  1
 21 43  1  0
 18 40  1  6
 19 41  1  0
 16 38  1  1
 17 39  1  0
 14 36  1  1
 15 37  1  0
 12 34  1  1
 13 35  1  0
M  END


  Mrv0541 05041406462D          

 33 34  0  0  1  0            999 V2000
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    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
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    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
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    0.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -3.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    0.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -3.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  4  2  1  1  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
  5 14  1  1  0  0  0
  6 15  1  6  0  0  0
  7 16  1  1  0  0  0
  8 17  1  1  0  0  0
  9 18  1  6  0  0  0
 10 19  1  6  0  0  0
 11 20  1  1  0  0  0
 21  2  1  0  0  0  0
 12 21  1  1  0  0  0
 22  4  1  0  0  0  0
 22 11  1  0  0  0  0
 23  3  1  0  0  0  0
 23 12  1  0  0  0  0
  3 24  1  6  0  0  0
  4 25  1  6  0  0  0
  5 26  1  6  0  0  0
  6 27  1  1  0  0  0
  7 28  1  6  0  0  0
  8 29  1  6  0  0  0
  9 30  1  1  0  0  0
 10 31  1  1  0  0  0
 11 32  1  6  0  0  0
 12 33  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0255615

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
DLRVVLDZNNYCBX-VHBGUFLRSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
30.994260051022454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.00

> <JCHEM_LOGP>
-4.703374863666666

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.133081366054801

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.248198780146973

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-allolactose

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         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
HETATM   32  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3   13                                                       
CONECT    2    4   21                                                       
CONECT    3    1    5   23   24                                             
CONECT    4    2    6   22   25                                             
CONECT    5    3    8   14   26                                             
CONECT    6    4    7   15   27                                             
CONECT    7    6    9   16   28                                             
CONECT    8    5   10   17   29                                             
CONECT    9    7   11   18   30                                             
CONECT   10    8   12   19   31                                             
CONECT   11    9   20   22   32                                             
CONECT   12   10   21   23   33                                             
CONECT   13    1                                                            
CONECT   14    5                                                            
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21    2   12                                                       
CONECT   22    4   11                                                       
CONECT   23    3   12                                                       
CONECT   24    3                                                            
CONECT   25    4                                                            
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

View in JSmol

Synonyms

Value	Source
6-O-beta-D-Galactopyranosyl-beta-D-glucopyranose	ChEBI
beta-D-Galp-(1->6)-beta-D-GLCP	ChEBI
6-O-b-D-Galactopyranosyl-b-D-glucopyranose	Generator
6-O-Β-D-galactopyranosyl-β-D-glucopyranose	Generator
b-D-Galp-(1->6)-b-D-GLCP	Generator
Β-D-galp-(1->6)-β-D-GLCP	Generator
b-Allolactose	Generator
Β-allolactose	Generator
Allolactose	MeSH

Chemical Formula

C₁₂H₂₂O₁₁

Average Mass

342.2965 Da

Monoisotopic Mass

342.11621 Da

IUPAC Name

(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

Traditional Name

β-allolactose

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12-/m1/s1

InChI Key

DLRVVLDZNNYCBX-VHBGUFLRSA-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
Penicillium chrysogenum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

allolactose (CHEBI:36230 )

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	0.17	ALOGPS
pKa (Strongest Acidic)	11.25	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.34 m³·mol⁻¹	ChemAxon
Polarizability	30.99 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

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

446588

PDB ID

Not Available

ChEBI ID

36230

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for β-allolactose (NP0255615)

MOL for NP0255615 (β-allolactose)

3D MOL for NP0255615 (β-allolactose)

3D SDF for NP0255615 (β-allolactose)

3D-SDF for NP0255615 (β-allolactose)

PDB for NP0255615 (β-allolactose)

3D PDB for NP0255615 (β-allolactose)

SMILES for NP0255615 (β-allolactose)

INCHI for NP0255615 (β-allolactose)

Structure for NP0255615 (β-allolactose)

3D Structure for NP0255615 (β-allolactose)