NP-MRD: Showing NP-Card for 4beta-D-Glucopyranosyloxy-5-methylcoumarin peracetate (NP0030312)

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Record Information

Version

2.0

Created at

2021-06-19 21:42:11 UTC

Updated at

2021-06-29 23:58:12 UTC

NP-MRD ID

NP0030312

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4beta-D-Glucopyranosyloxy-5-methylcoumarin peracetate

Provided By

JEOL Database JEOL Logo

Description

4beta-D-Glucopyranosyloxy-5-methylcoumarin peracetate is found in Perezia hebeclada. 4beta-D-Glucopyranosyloxy-5-methylcoumarin peracetate was first documented in 2003 (Hernandez-Carlos, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123423D          

 62 64  0  0  0  0            999 V2000
    4.8743   -2.4132    2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -1.0028    2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1413   -0.8907    2.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    0.4344    2.6330 C   0  0  1  0  0  0  0  0  0  0  0  0
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 29 31  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192123423D          

 62 64  0  0  0  0            999 V2000
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   -0.0983    1.3048   -0.6672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3769    1.4247   -2.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    2.0027   -2.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907    2.0223   -3.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    2.4503   -1.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255    2.4494   -0.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0693    3.6856   -0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    4.5084   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    5.7210   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    4.2954   -2.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    2.1939    1.1745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4527    3.1957    1.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    3.7728    2.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    4.8332    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    3.4588    3.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624   -2.6890    3.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8600   -2.4941    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883   -3.0873    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    0.4167    3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101    1.1539    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    0.6989    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -0.1562   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -2.2177   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -6.7697   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -6.1736   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -3.8195   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -1.5968   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.1650   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -1.0216   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    1.3270   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    0.9998   -4.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    2.4873   -4.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    2.6082   -4.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    2.5849   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    6.2634   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    5.4238   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    6.3813   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    2.2936    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    4.3801    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    5.5807    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    5.3299    3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 32  1  0  0  0  0
 29 31  2  0  0  0  0
  4  5  1  0  0  0  0
 32  6  1  0  0  0  0
 22 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 24 25  1  0  0  0  0
 32 33  1  0  0  0  0
 24 26  2  0  0  0  0
 23 24  1  0  0  0  0
 27 28  1  0  0  0  0
 18 17  2  0  0  0  0
  6  5  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  2  0  0  0  0
  2  3  2  0  0  0  0
 21 19  2  0  0  0  0
 19 18  1  0  0  0  0
 21 15  1  0  0  0  0
 33 34  1  0  0  0  0
  2  1  1  0  0  0  0
 34 35  1  0  0  0  0
  2  4  1  0  0  0  0
 28 29  1  0  0  0  0
  8 22  1  0  0  0  0
 21 10  1  0  0  0  0
 15 14  1  0  0  0  0
 14 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 29 30  1  0  0  0  0
 19 20  1  0  0  0  0
 22 27  1  0  0  0  0
 10  9  1  0  0  0  0
 34 36  2  0  0  0  0
 12 13  2  0  0  0  0
  8  9  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  8 43  1  6  0  0  0
 32 59  1  1  0  0  0
 27 55  1  6  0  0  0
 22 51  1  1  0  0  0
  6 42  1  6  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 18 47  1  0  0  0  0
 17 46  1  0  0  0  0
 16 45  1  0  0  0  0
 11 44  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030312

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C2C(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])=C([H])C(=O)OC2=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O12/c1-11-7-6-8-16-20(11)17(9-19(29)34-16)35-24-23(33-15(5)28)22(32-14(4)27)21(31-13(3)26)18(36-24)10-30-12(2)25/h6-9,18,21-24H,10H2,1-5H3/t18-,21-,22+,23-,24-/m1/s1

> <INCHI_KEY>
ZFCGXTPSRDPXML-REXJZNOJSA-N

> <FORMULA>
C24H26O12

> <MOLECULAR_WEIGHT>
506.46

> <EXACT_MASS>
506.142426277

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.603098506118535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(5-methyl-2-oxo-2H-chromen-4-yl)oxy]oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.0066009870000001

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.300070790382576

> <JCHEM_POLAR_SURFACE_AREA>
149.96

> <JCHEM_REFRACTIVITY>
117.5014

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(5-methyl-2-oxochromen-4-yl)oxy]oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
    4.8743   -2.4132    2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -1.0028    2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132   -0.0867    1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -0.8907    2.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    0.4344    2.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.7866    1.2331 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0323   -0.1788    0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -0.0555   -0.4536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3762   -1.0730   -0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -2.3977   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -2.8581   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -4.2784   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -4.6401   -0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   -5.1641   -0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -4.7178   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -5.7312   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -5.3982   -1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -4.0607   -1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -3.0308   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -1.6219   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -3.3582   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    1.3048   -0.6672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3769    1.4247   -2.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    2.0027   -2.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907    2.0223   -3.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    2.4503   -1.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255    2.4494   -0.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0693    3.6856   -0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    4.5084   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    5.7210   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    4.2954   -2.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    2.1939    1.1745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4527    3.1957    1.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    3.7728    2.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    4.8332    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    3.4588    3.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624   -2.6890    3.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8600   -2.4941    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883   -3.0873    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    0.4167    3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101    1.1539    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    0.6989    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -0.1562   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -2.2177   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -6.7697   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -6.1736   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -3.8195   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -1.5968   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.1650   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -1.0216   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    1.3270   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    0.9998   -4.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    2.4873   -4.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    2.6082   -4.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    2.5849   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    6.2634   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    5.4238   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    6.3813   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    2.2936    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    4.3801    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    5.5807    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    5.3299    3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 32  1  0
 29 31  2  0
  4  5  1  0
 32  6  1  0
 22 23  1  0
  6  7  1  0
  7  8  1  0
 24 25  1  0
 32 33  1  0
 24 26  2  0
 23 24  1  0
 27 28  1  0
 18 17  2  0
  6  5  1  0
 17 16  1  0
 16 15  2  0
  2  3  2  0
 21 19  2  0
 19 18  1  0
 21 15  1  0
 33 34  1  0
  2  1  1  0
 34 35  1  0
  2  4  1  0
 28 29  1  0
  8 22  1  0
 21 10  1  0
 15 14  1  0
 14 12  1  0
 12 11  1  0
 11 10  2  0
 29 30  1  0
 19 20  1  0
 22 27  1  0
 10  9  1  0
 34 36  2  0
 12 13  2  0
  8  9  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  8 43  1  6
 32 59  1  1
 27 55  1  6
 22 51  1  1
  6 42  1  6
  5 40  1  0
  5 41  1  0
 35 60  1  0
 35 61  1  0
 35 62  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 18 47  1  0
 17 46  1  0
 16 45  1  0
 11 44  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.874  -2.413   2.233  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.385  -1.003   2.118  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.013  -0.087   1.605  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.141  -0.891   2.655  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.567   0.434   2.633  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.037   0.787   1.233  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.032  -0.179   0.896  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.589  -0.056  -0.454  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.376  -1.073  -0.759  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.005  -2.398  -0.777  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.222  -2.858  -0.497  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.575  -4.278  -0.518  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.715  -4.640  -0.248  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.577  -5.164  -0.860  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.726  -4.718  -1.159  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.632  -5.731  -1.481  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.941  -5.398  -1.788  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.329  -4.061  -1.770  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.418  -3.031  -1.446  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.953  -1.622  -1.456  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.076  -3.358  -1.132  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.098   1.305  -0.667  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.377   1.425  -2.085  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.555   2.003  -2.437  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.691   2.022  -3.929  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.386   2.450  -1.661  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.826   2.449  -0.218  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.069   3.686  -0.115  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.069   4.508  -1.196  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.765   5.721  -0.918  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.653   4.295  -2.249  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.430   2.194   1.175  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.453   3.196   1.380  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.507   3.773   2.610  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.564   4.833   2.636  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.813   3.459   3.565  0.00  0.00           O+0
HETATM   37  H   UNK     0       4.962  -2.689   3.287  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.860  -2.494   1.766  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.188  -3.087   1.715  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.742   0.417   3.353  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.310   1.154   2.993  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.859   0.699   0.511  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.433  -0.156  -1.151  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.047  -2.218  -0.219  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.313  -6.770  -1.488  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.660  -6.174  -2.040  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.364  -3.820  -2.013  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.019  -1.597  -1.712  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.858  -1.165  -0.466  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.435  -1.022  -2.210  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.033   1.327  -0.091  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.681   1.000  -4.314  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.643   2.487  -4.199  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.879   2.608  -4.367  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.642   2.585  -0.940  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.356   6.263  -0.062  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.799   5.424  -0.728  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.746   6.381  -1.790  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.623   2.294   1.913  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.546   4.380   2.481  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.358   5.581   1.865  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.555   5.330   3.610  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1    4                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   40   41                                             
CONECT    6   32    7    5   42                                             
CONECT    7    6    8                                                       
CONECT    8    7   22    9   43                                             
CONECT    9   10    8                                                       
CONECT   10   21   11    9                                                  
CONECT   11   12   10   44                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   12                                                       
CONECT   15   16   21   14                                                  
CONECT   16   17   15   45                                                  
CONECT   17   18   16   46                                                  
CONECT   18   17   19   47                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19   48   49   50                                             
CONECT   21   19   15   10                                                  
CONECT   22   23    8   27   51                                             
CONECT   23   22   24                                                       
CONECT   24   25   26   23                                                  
CONECT   25   24   52   53   54                                             
CONECT   26   24                                                            
CONECT   27   32   28   22   55                                             
CONECT   28   27   29                                                       
CONECT   29   31   28   30                                                  
CONECT   30   29   56   57   58                                             
CONECT   31   29                                                            
CONECT   32   27    6   33   59                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   60   61   62                                             
CONECT   36   34                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44   11                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   22                                                            
CONECT   52   25                                                            
CONECT   53   25                                                            
CONECT   54   25                                                            
CONECT   55   27                                                            
CONECT   56   30                                                            
CONECT   57   30                                                            
CONECT   58   30                                                            
CONECT   59   32                                                            
CONECT   60   35                                                            
CONECT   61   35                                                            
CONECT   62   35                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

RDKit          3D

62 64  0  0  0  0  0  0  0  0999 V2000
    4.8743   -2.4132    2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -1.0028    2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0374    0.7866    1.2331 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5750   -4.2784   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9534   -1.6219   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -3.3582   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    1.3048   -0.6672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3769    1.4247   -2.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    2.0027   -2.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907    2.0223   -3.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    2.4503   -1.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255    2.4494   -0.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0693    3.6856   -0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    4.5084   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    5.7210   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    4.2954   -2.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    2.1939    1.1745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4527    3.1957    1.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    3.7728    2.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    4.8332    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    3.4588    3.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624   -2.6890    3.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8600   -2.4941    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883   -3.0873    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    0.4167    3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101    1.1539    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    0.6989    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -0.1562   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -2.2177   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -6.7697   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -6.1736   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -3.8195   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -1.5968   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.1650   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -1.0216   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    1.3270   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    0.9998   -4.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    2.4873   -4.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    2.6082   -4.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    2.5849   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    6.2634   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    5.4238   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    6.3813   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    2.2936    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    4.3801    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    5.5807    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    5.3299    3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 32  1  0
 29 31  2  0
  4  5  1  0
 32  6  1  0
 22 23  1  0
  6  7  1  0
  7  8  1  0
 24 25  1  0
 32 33  1  0
 24 26  2  0
 23 24  1  0
 27 28  1  0
 18 17  2  0
  6  5  1  0
 17 16  1  0
 16 15  2  0
  2  3  2  0
 21 19  2  0
 19 18  1  0
 21 15  1  0
 33 34  1  0
  2  1  1  0
 34 35  1  0
  2  4  1  0
 28 29  1  0
  8 22  1  0
 21 10  1  0
 15 14  1  0
 14 12  1  0
 12 11  1  0
 11 10  2  0
 29 30  1  0
 19 20  1  0
 22 27  1  0
 10  9  1  0
 34 36  2  0
 12 13  2  0
  8  9  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  8 43  1  6
 32 59  1  1
 27 55  1  6
 22 51  1  1
  6 42  1  6
  5 40  1  0
  5 41  1  0
 35 60  1  0
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 30 56  1  0
 30 57  1  0
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 25 52  1  0
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 16 45  1  0
 11 44  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆O₁₂

Average Mass

506.4600 Da

Monoisotopic Mass

506.14243 Da

IUPAC Name

[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(5-methyl-2-oxo-2H-chromen-4-yl)oxy]oxan-2-yl]methyl acetate

Traditional Name

[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(5-methyl-2-oxochromen-4-yl)oxy]oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C2C(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])=C([H])C(=O)OC2=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H26O12/c1-11-7-6-8-16-20(11)17(9-19(29)34-16)35-24-23(33-15(5)28)22(32-14(4)27)21(31-13(3)26)18(36-24)10-30-12(2)25/h6-9,18,21-24H,10H2,1-5H3/t18-,21-,22+,23-,24-/m1/s1

InChI Key

ZFCGXTPSRDPXML-REXJZNOJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Perezia hebeclada	JEOL database	Hernandez-Carlos, B., et al, Magn. Reson. Chem. 41, 962 (2003)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.16	ALOGPS
logP	1.01	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	149.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	117.5 m³·mol⁻¹	ChemAxon
Polarizability	49.6 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	Yes	ChemAxon

External Links

Not Available

References

General References

Hernandez-Carlos, B., et al. (2003). Hernandez-Carlos, B., et al, Magn. Reson. Chem. 41, 962 (2003). Mag. Reson. Chem..

Showing NP-Card for 4beta-D-Glucopyranosyloxy-5-methylcoumarin peracetate (NP0030312)

MOL for NP0030312 (4beta-D-Glucopyranosyloxy-5-methylcoumarin peracetate)

3D MOL for NP0030312 (4beta-D-Glucopyranosyloxy-5-methylcoumarin peracetate)

3D SDF for NP0030312 (4beta-D-Glucopyranosyloxy-5-methylcoumarin peracetate)

3D-SDF for NP0030312 (4beta-D-Glucopyranosyloxy-5-methylcoumarin peracetate)

PDB for NP0030312 (4beta-D-Glucopyranosyloxy-5-methylcoumarin peracetate)

3D PDB for NP0030312 (4beta-D-Glucopyranosyloxy-5-methylcoumarin peracetate)

SMILES for NP0030312 (4beta-D-Glucopyranosyloxy-5-methylcoumarin peracetate)

INCHI for NP0030312 (4beta-D-Glucopyranosyloxy-5-methylcoumarin peracetate)

Structure for NP0030312 (4beta-D-Glucopyranosyloxy-5-methylcoumarin peracetate)

3D Structure for NP0030312 (4beta-D-Glucopyranosyloxy-5-methylcoumarin peracetate)