NP-MRD: Showing NP-Card for (carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydropyrano[3,2-d][1,3]dioxin-2-yl})methanone (NP0223230)

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Record Information

Version

2.0

Created at

2022-09-06 01:15:51 UTC

Updated at

2022-09-06 01:15:51 UTC

NP-MRD ID

NP0223230

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydropyrano[3,2-d][1,3]dioxin-2-yl})methanone

Description

(Carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-2-yl})methanone 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. Based on a literature review very few articles have been published on (carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-2-yl})methanone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062203152D          

 41 44  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -2.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   -0.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -1.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
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 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

     RDKit          3D

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    4.9585   -0.0777    0.5016 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0744   -0.8860    1.0568 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0951   -0.8916    2.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   -2.2867    0.5023 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9570   -3.0329    1.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -2.9052    0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797   -2.1850   -0.2939 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490   -1.9182   -1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670   -0.8425    0.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8756   -0.1406   -0.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2419    3.4194    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8505    2.2007   -0.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7217   -0.7972   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446   -1.1444   -1.1239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6050   -2.4984   -1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212   -3.3342   -0.4489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5409   -3.1475    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511   -4.0640    1.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081   -3.2592   -0.4531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1541   -3.7872    0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -1.8875   -0.7187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7966   -1.8664   -1.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -0.7850   -0.6212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5885    0.2649   -1.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.5131   -0.8244 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4958   -1.8452   -0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523    1.4182    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606    0.7512    2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    1.9503    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011    0.3866   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0379   -0.3840    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399   -0.9813    2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560   -2.3098   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3648   -1.3171   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3781    2.9444    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 62  1  0
M  END


  Mrv1652309062203152D          

 41 44  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6670   -2.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9151   -0.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223230

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(O)C(O)C(C)C1OC1OC2COC(C)(OC2C(OC2OC(CO)C(O)C(O)C2O)C1O)C(=O)OC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O18/c1-6-10(25)18(30)35-7(2)15(6)38-20-14(29)17(39-19-13(28)12(27)11(26)8(4-24)36-19)16-9(37-20)5-34-23(3,41-16)21(31)40-22(32)33/h6-20,24-30H,4-5H2,1-3H3,(H,32,33)

> <INCHI_KEY>
FOAPRBCMXZQJRS-UHFFFAOYSA-N

> <FORMULA>
C23H36O18

> <MOLECULAR_WEIGHT>
600.523

> <EXACT_MASS>
600.190164319

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.227678079563475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-2-yl})methanone

> <JCHEM_LOGP>
-2.4024283226666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.315692429639002

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.2389394195589265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653432886

> <JCHEM_POLAR_SURFACE_AREA>
269.81999999999994

> <JCHEM_REFRACTIVITY>
122.34600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydropyrano[3,2-d][1,3]dioxin-2-yl})methanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.185  -2.043   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.195  -3.757   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.205  -4.937   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.712  -4.025   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.702  -2.845   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.175  -1.398   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.218  -3.112   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   25                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   17   26                                                       
CONECT   26   25   14   27                                                  
CONECT   27   26   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38                                                            
CONECT   40   27   12   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₆O₁₈

Average Mass

600.5230 Da

Monoisotopic Mass

600.19016 Da

IUPAC Name

(carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-2-yl})methanone

Traditional Name

(carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydropyrano[3,2-d][1,3]dioxin-2-yl})methanone

CAS Registry Number

Not Available

SMILES

CC1OC(O)C(O)C(C)C1OC1OC2COC(C)(OC2C(OC2OC(CO)C(O)C(O)C2O)C1O)C(=O)OC(O)=O

InChI Identifier

InChI=1S/C23H36O18/c1-6-10(25)18(30)35-7(2)15(6)38-20-14(29)17(39-19-13(28)12(27)11(26)8(4-24)36-19)16-9(37-20)5-34-23(3,41-16)21(31)40-22(32)33/h6-20,24-30H,4-5H2,1-3H3,(H,32,33)

InChI Key

FOAPRBCMXZQJRS-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

Not Available

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

Disaccharide
O-glycosyl compound
Pyranodioxin
Ketal
Meta-dioxane
Oxane
Hemiacetal
Carbonic acid derivative
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	-2.4	ChemAxon
pKa (Strongest Acidic)	6.24	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.35 m³·mol⁻¹	ChemAxon
Polarizability	56.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

78299073

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydropyrano[3,2-d][1,3]dioxin-2-yl})methanone (NP0223230)

MOL for NP0223230 ((carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydropyrano[3,2-d][1,3]dioxin-2-yl})methanone)

3D MOL for NP0223230 ((carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydropyrano[3,2-d][1,3]dioxin-2-yl})methanone)

3D SDF for NP0223230 ((carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydropyrano[3,2-d][1,3]dioxin-2-yl})methanone)

3D-SDF for NP0223230 ((carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydropyrano[3,2-d][1,3]dioxin-2-yl})methanone)

PDB for NP0223230 ((carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydropyrano[3,2-d][1,3]dioxin-2-yl})methanone)

3D PDB for NP0223230 ((carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydropyrano[3,2-d][1,3]dioxin-2-yl})methanone)

SMILES for NP0223230 ((carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydropyrano[3,2-d][1,3]dioxin-2-yl})methanone)

INCHI for NP0223230 ((carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydropyrano[3,2-d][1,3]dioxin-2-yl})methanone)

Structure for NP0223230 ((carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydropyrano[3,2-d][1,3]dioxin-2-yl})methanone)

3D Structure for NP0223230 ((carboxyoxy)({6-[(5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy]-7-hydroxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydropyrano[3,2-d][1,3]dioxin-2-yl})methanone)