NP-MRD: Showing NP-Card for sodium emodin-1-O-beta-gentiobioside (NP0040679)

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Record Information

Version

2.0

Created at

2021-06-20 22:46:36 UTC

Updated at

2021-06-30 00:14:43 UTC

NP-MRD ID

NP0040679

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sodium emodin-1-O-beta-gentiobioside

Provided By

JEOL Database JEOL Logo

Description

sodium emodin-1-O-beta-gentiobioside is found in Cassia obtusifolia. sodium emodin-1-O-beta-gentiobioside was first documented in 2011 (Zhang, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100463D          

 72 75  0  0  0  0            999 V2000
   -3.1505   -3.2822   -4.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -2.5909   -2.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.2333   -2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -0.6027   -1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    0.7395   -1.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    1.5397   -1.6624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8623    0.8992   -1.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    1.7219   -1.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5697    0.9259   -1.2448 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6368    0.5697    0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    0.6310    0.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8077   -0.3639    0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639   -1.7257    0.4727 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7404    1.6278    2.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5818    0.6091    3.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -1.3681    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.7055    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    0.3517    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -4.6029   -4.5771 Na  0  3  0  0  0 15  0  0  0  0  0  0
   -2.4168   -4.0811   -4.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2795    2.8193    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0765    4.1325   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3881    2.6072    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    2.9038   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 47  1  0  0  0  0
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 39 72  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
M  CHG  2  36  -1  43   1
M  END

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
   -3.1505   -3.2822   -4.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 63  1  1
  6 48  1  6
  9 50  1  0
  9 51  1  0
  8 49  1  6
 26 67  1  1
 27 68  1  0
 24 65  1  6
 25 66  1  0
 30 69  1  0
  3 47  1  0
 37 71  1  0
 34 70  1  0
 39 72  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  CHG  2  36  -1  43   1
M  END


  Mrv1652306212100463D          

 72 75  0  0  0  0            999 V2000
   -3.1505   -3.2822   -4.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -2.5909   -2.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.2333   -2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -0.6027   -1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    0.7395   -1.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    1.5397   -1.6624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8623    0.8992   -1.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    1.7219   -1.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5697    0.9259   -1.2448 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6368    0.5697    0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    0.6310    0.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8077   -0.3639    0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639   -1.7257    0.4727 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7273   -2.4443   -0.5950 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3137   -2.2426   -1.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -1.8818    1.8675 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2649   -3.1681    2.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -0.7584    2.7496 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1229   -0.8416    4.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    0.5714    2.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7404    1.6278    2.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    3.0231   -0.7425 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3109    3.8894   -1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    3.7513   -1.0520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1951    4.9170   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849    2.8302   -0.8410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4785    3.5364   -1.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.3296   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -2.6724   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -3.3064   -1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -3.4305    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -4.6458    0.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -2.6828    1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -3.2794    2.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -2.5797    3.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -3.0627    4.4650 O   0  5  0  0  0  1  0  0  0  0  0  0
   -0.2977   -1.2787    3.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -0.6768    3.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    0.6091    3.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -1.3681    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.7055    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    0.3517    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -4.6029   -4.5771 Na  0  3  0  0  0 15  0  0  0  0  0  0
   -2.4168   -4.0811   -4.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -2.5818   -5.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -3.7136   -4.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -0.6565   -3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    1.7764   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    1.9565   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.5078   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -0.0044   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    1.6039    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -2.1971    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -2.0513   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -3.5204   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -1.3629   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   -1.8068    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -3.3119    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737   -0.7668    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -1.5789    4.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246    0.7523    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487    1.4078    3.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    2.8193    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    4.7125   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    4.1325   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    5.1911   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    2.6072    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    2.9038   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   -4.3613   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -4.3010    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   -0.7011    4.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    0.8600    2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 26 27  1  0  0  0  0
 24 25  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 40 41  1  0  0  0  0
 33 31  1  0  0  0  0
 31 29  1  0  0  0  0
 28 41  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 28 29  2  0  0  0  0
 20 11  1  0  0  0  0
 29 30  1  0  0  0  0
 11 12  1  0  0  0  0
 30  2  2  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
 13 16  1  0  0  0  0
  3  4  2  0  0  0  0
  4 28  1  0  0  0  0
 11 10  1  0  0  0  0
 33 40  2  0  0  0  0
 40 38  1  0  0  0  0
 20 21  1  0  0  0  0
 38 37  2  0  0  0  0
 18 19  1  0  0  0  0
 37 35  1  0  0  0  0
 22 24  1  0  0  0  0
 35 34  2  0  0  0  0
 34 33  1  0  0  0  0
  4  5  1  0  0  0  0
 24 26  1  0  0  0  0
 41 42  2  0  0  0  0
 26  6  1  0  0  0  0
 31 32  2  0  0  0  0
  6  7  1  0  0  0  0
 38 39  1  0  0  0  0
  7  8  1  0  0  0  0
 35 36  1  0  0  0  0
  8 22  1  0  0  0  0
  2  1  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
 22 23  1  0  0  0  0
  8  9  1  0  0  0  0
 17 58  1  0  0  0  0
 16 57  1  6  0  0  0
 11 52  1  1  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 13 53  1  1  0  0  0
 20 61  1  1  0  0  0
 21 62  1  0  0  0  0
 18 59  1  1  0  0  0
 19 60  1  0  0  0  0
 15 56  1  0  0  0  0
 23 64  1  0  0  0  0
 22 63  1  1  0  0  0
  6 48  1  6  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  8 49  1  6  0  0  0
 26 67  1  1  0  0  0
 27 68  1  0  0  0  0
 24 65  1  6  0  0  0
 25 66  1  0  0  0  0
 30 69  1  0  0  0  0
  3 47  1  0  0  0  0
 37 71  1  0  0  0  0
 34 70  1  0  0  0  0
 39 72  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
M  CHG  2  36  -1  43   1
M  END
> <DATABASE_ID>
NP0040679

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[H]OC1=C([H])C([O-])=C([H])C2=C1C(=O)C1=C(C([H])=C(C([H])=C1O[C@]1([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])[H])C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15.Na/c1-8-2-10-17(21(34)16-11(18(10)31)4-9(29)5-12(16)30)13(3-8)40-27-25(38)23(36)20(33)15(42-27)7-39-26-24(37)22(35)19(32)14(6-28)41-26;/h2-5,14-15,19-20,22-30,32-33,35-38H,6-7H2,1H3;/q;+1/p-1/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-;/m1./s1

> <INCHI_KEY>
FKSUGMCJRHDUSA-DERSJYEBSA-M

> <FORMULA>
C27H29NaO15

> <MOLECULAR_WEIGHT>
616.504

> <EXACT_MASS>
616.14041451

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.30654931147855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 4-hydroxy-7-methyl-9,10-dioxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-2-olate

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.86747224

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.932388479948434

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.328662446290598

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
255.95999999999998

> <JCHEM_REFRACTIVITY>
147.24290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 4-hydroxy-7-methyl-9,10-dioxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracen-2-olate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
   -3.1505   -3.2822   -4.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -2.5909   -2.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.2333   -2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -0.6027   -1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    0.7395   -1.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    1.5397   -1.6624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8623    0.8992   -1.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    1.7219   -1.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5697    0.9259   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    0.5697    0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    0.6310    0.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8077   -0.3639    0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639   -1.7257    0.4727 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7273   -2.4443   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -2.2426   -1.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -1.8818    1.8675 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2649   -3.1681    2.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -0.7584    2.7496 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1229   -0.8416    4.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    0.5714    2.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7404    1.6278    2.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    3.0231   -0.7425 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3109    3.8894   -1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    3.7513   -1.0520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1951    4.9170   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849    2.8302   -0.8410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4785    3.5364   -1.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.3296   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -2.6724   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -3.3064   -1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -3.4305    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -4.6458    0.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -2.6828    1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -3.2794    2.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -2.5797    3.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -3.0627    4.4650 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2977   -1.2787    3.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -0.6768    3.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    0.6091    3.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -1.3681    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.7055    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    0.3517    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -4.6029   -4.5771 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -2.4168   -4.0811   -4.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -2.5818   -5.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -3.7136   -4.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -0.6565   -3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    1.7764   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    1.9565   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.5078   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -0.0044   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    1.6039    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -2.1971    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -2.0513   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -3.5204   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -1.3629   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   -1.8068    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -3.3119    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737   -0.7668    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -1.5789    4.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246    0.7523    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487    1.4078    3.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    2.8193    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    4.7125   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    4.1325   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    5.1911   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    2.6072    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    2.9038   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   -4.3613   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -4.3010    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   -0.7011    4.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    0.8600    2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 26 27  1  0
 24 25  1  0
  9 10  1  0
 14 15  1  0
 40 41  1  0
 33 31  1  0
 31 29  1  0
 28 41  1  0
 16 18  1  0
 18 20  1  0
 28 29  2  0
 20 11  1  0
 29 30  1  0
 11 12  1  0
 30  2  2  0
 12 13  1  0
  2  3  1  0
 13 16  1  0
  3  4  2  0
  4 28  1  0
 11 10  1  0
 33 40  2  0
 40 38  1  0
 20 21  1  0
 38 37  2  0
 18 19  1  0
 37 35  1  0
 22 24  1  0
 35 34  2  0
 34 33  1  0
  4  5  1  0
 24 26  1  0
 41 42  2  0
 26  6  1  0
 31 32  2  0
  6  7  1  0
 38 39  1  0
  7  8  1  0
 35 36  1  0
  8 22  1  0
  2  1  1  0
 16 17  1  0
 13 14  1  0
 22 23  1  0
  8  9  1  0
 17 58  1  0
 16 57  1  6
 11 52  1  1
 14 54  1  0
 14 55  1  0
 13 53  1  1
 20 61  1  1
 21 62  1  0
 18 59  1  1
 19 60  1  0
 15 56  1  0
 23 64  1  0
 22 63  1  1
  6 48  1  6
  9 50  1  0
  9 51  1  0
  8 49  1  6
 26 67  1  1
 27 68  1  0
 24 65  1  6
 25 66  1  0
 30 69  1  0
  3 47  1  0
 37 71  1  0
 34 70  1  0
 39 72  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  CHG  2  36  -1  43   1
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.151  -3.282  -4.219  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.926  -2.591  -2.908  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.227  -1.233  -2.755  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.032  -0.603  -1.523  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.287   0.740  -1.453  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.095   1.540  -1.662  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.862   0.899  -1.308  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.290   1.722  -1.555  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.570   0.926  -1.245  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.637   0.570   0.142  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.973   0.631   0.659  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.808  -0.364   0.058  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.564  -1.726   0.473  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.727  -2.444  -0.595  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.314  -2.243  -1.888  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.946  -1.882   1.867  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.265  -3.168   2.396  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.477  -0.758   2.750  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.123  -0.842   4.137  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.946   0.571   2.208  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.740   1.628   2.791  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.221   3.023  -0.743  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.311   3.889  -1.079  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.088   3.751  -1.052  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.195   4.917  -0.218  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.285   2.830  -0.841  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.478   3.536  -1.226  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.597  -1.330  -0.407  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.264  -2.672  -0.565  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.444  -3.306  -1.805  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.677  -3.430   0.558  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.550  -4.646   0.468  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.224  -2.683   1.749  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.337  -3.279   2.654  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.208  -2.580   3.750  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.145  -3.063   4.465  0.00  0.00           O-1
HETATM   37  C   UNK     0      -0.298  -1.279   3.950  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.197  -0.677   3.071  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.582   0.609   3.351  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.630  -1.368   1.941  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.467  -0.706   0.927  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.026   0.352   1.209  0.00  0.00           O+0
HETATM   43 Na   UNK     0      -3.171  -4.603  -4.577  0.00  0.00          Na+1
HETATM   44  H   UNK     0      -2.417  -4.081  -4.370  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.043  -2.582  -5.054  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.156  -3.714  -4.248  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.600  -0.657  -3.598  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.080   1.776  -2.735  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.318   1.956  -2.627  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.446   1.508  -1.555  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.559  -0.004  -1.821  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.395   1.604   0.378  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.555  -2.197   0.463  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.708  -2.051  -0.636  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.674  -3.520  -0.405  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.736  -1.363  -1.837  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.860  -1.807   1.784  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.631  -3.312   3.148  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.574  -0.767   2.742  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.470  -1.579   4.257  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.925   0.752   2.566  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.749   1.408   3.746  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.280   2.819   0.334  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.136   4.713  -0.579  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.077   4.133  -2.081  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.132   5.191  -0.284  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.388   2.607   0.227  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.207   2.904  -1.058  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.189  -4.361  -1.907  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.002  -4.301   2.471  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.063  -0.701   4.801  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.257   0.860   2.685  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2   30    3    1                                                  
CONECT    3    2    4   47                                                  
CONECT    4    3   28    5                                                  
CONECT    5    6    4                                                       
CONECT    6    5   26    7   48                                             
CONECT    7    6    8                                                       
CONECT    8    7   22    9   49                                             
CONECT    9   10    8   50   51                                             
CONECT   10    9   11                                                       
CONECT   11   20   12   10   52                                             
CONECT   12   11   13                                                       
CONECT   13   12   16   14   53                                             
CONECT   14   15   13   54   55                                             
CONECT   15   14   56                                                       
CONECT   16   18   13   17   57                                             
CONECT   17   16   58                                                       
CONECT   18   16   20   19   59                                             
CONECT   19   18   60                                                       
CONECT   20   18   11   21   61                                             
CONECT   21   20   62                                                       
CONECT   22   24    8   23   63                                             
CONECT   23   22   64                                                       
CONECT   24   25   22   26   65                                             
CONECT   25   24   66                                                       
CONECT   26   27   24    6   67                                             
CONECT   27   26   68                                                       
CONECT   28   41   29    4                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29    2   69                                                  
CONECT   31   33   29   32                                                  
CONECT   32   31                                                            
CONECT   33   31   40   34                                                  
CONECT   34   35   33   70                                                  
CONECT   35   37   34   36                                                  
CONECT   36   35                                                            
CONECT   37   38   35   71                                                  
CONECT   38   40   37   39                                                  
CONECT   39   38   72                                                       
CONECT   40   41   33   38                                                  
CONECT   41   40   28   42                                                  
CONECT   42   41                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    6                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   11                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   30                                                            
CONECT   70   34                                                            
CONECT   71   37                                                            
CONECT   72   39                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

RDKit          3D

72 75  0  0  0  0  0  0  0  0999 V2000
   -3.1505   -3.2822   -4.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -2.5909   -2.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.2333   -2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -0.6027   -1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    0.7395   -1.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    1.5397   -1.6624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8623    0.8992   -1.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    1.7219   -1.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5697    0.9259   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    0.5697    0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    0.6310    0.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8077   -0.3639    0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639   -1.7257    0.4727 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7273   -2.4443   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -2.2426   -1.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -1.8818    1.8675 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2649   -3.1681    2.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -0.7584    2.7496 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1229   -0.8416    4.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    0.5714    2.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7404    1.6278    2.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    3.0231   -0.7425 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3109    3.8894   -1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    3.7513   -1.0520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1951    4.9170   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849    2.8302   -0.8410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4785    3.5364   -1.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.3296   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -2.6724   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -3.3064   -1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -3.4305    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -4.6458    0.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -2.6828    1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -3.2794    2.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -2.5797    3.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -3.0627    4.4650 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2977   -1.2787    3.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -0.6768    3.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    0.6091    3.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -1.3681    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.7055    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    0.3517    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -4.6029   -4.5771 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -2.4168   -4.0811   -4.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -2.5818   -5.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -3.7136   -4.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -0.6565   -3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    1.7764   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    1.9565   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.5078   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -0.0044   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    1.6039    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -2.1971    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -2.0513   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -3.5204   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -1.3629   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   -1.8068    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -3.3119    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737   -0.7668    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -1.5789    4.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246    0.7523    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487    1.4078    3.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    2.8193    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    4.7125   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    4.1325   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    5.1911   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    2.6072    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    2.9038   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   -4.3613   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -4.3010    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   -0.7011    4.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    0.8600    2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 26 27  1  0
 24 25  1  0
  9 10  1  0
 14 15  1  0
 40 41  1  0
 33 31  1  0
 31 29  1  0
 28 41  1  0
 16 18  1  0
 18 20  1  0
 28 29  2  0
 20 11  1  0
 29 30  1  0
 11 12  1  0
 30  2  2  0
 12 13  1  0
  2  3  1  0
 13 16  1  0
  3  4  2  0
  4 28  1  0
 11 10  1  0
 33 40  2  0
 40 38  1  0
 20 21  1  0
 38 37  2  0
 18 19  1  0
 37 35  1  0
 22 24  1  0
 35 34  2  0
 34 33  1  0
  4  5  1  0
 24 26  1  0
 41 42  2  0
 26  6  1  0
 31 32  2  0
  6  7  1  0
 38 39  1  0
  7  8  1  0
 35 36  1  0
  8 22  1  0
  2  1  1  0
 16 17  1  0
 13 14  1  0
 22 23  1  0
  8  9  1  0
 17 58  1  0
 16 57  1  6
 11 52  1  1
 14 54  1  0
 14 55  1  0
 13 53  1  1
 20 61  1  1
 21 62  1  0
 18 59  1  1
 19 60  1  0
 15 56  1  0
 23 64  1  0
 22 63  1  1
  6 48  1  6
  9 50  1  0
  9 51  1  0
  8 49  1  6
 26 67  1  1
 27 68  1  0
 24 65  1  6
 25 66  1  0
 30 69  1  0
  3 47  1  0
 37 71  1  0
 34 70  1  0
 39 72  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  CHG  2  36  -1  43   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₉NaO₁₅

Average Mass

616.5040 Da

Monoisotopic Mass

616.14041 Da

IUPAC Name

sodium 4-hydroxy-7-methyl-9,10-dioxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-2-olate

Traditional Name

sodium 4-hydroxy-7-methyl-9,10-dioxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracen-2-olate

CAS Registry Number

Not Available

SMILES

[Na+].[H]OC1=C([H])C([O-])=C([H])C2=C1C(=O)C1=C(C([H])=C(C([H])=C1O[C@]1([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])[H])C2=O

InChI Identifier

InChI=1S/C27H30O15.Na/c1-8-2-10-17(21(34)16-11(18(10)31)4-9(29)5-12(16)30)13(3-8)40-27-25(38)23(36)20(33)15(42-27)7-39-26-24(37)22(35)19(32)14(6-28)41-26;/h2-5,14-15,19-20,22-30,32-33,35-38H,6-7H2,1H3;/q;+1/p-1/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-;/m1./s1

InChI Key

FKSUGMCJRHDUSA-DERSJYEBSA-M

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Senna obtusifolia	JEOL database	Zhang, C., et al, Magn. Reson. Chem. 49, 529 (2011)

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	-0.15	ALOGPS
logP	-0.87	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	7.33	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	255.96 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	147.24 m³·mol⁻¹	ChemAxon
Polarizability	54.31 Å³	ChemAxon
Number of Rings	5	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

Zhang, C., et al. (2011). Zhang, C., et al, Magn. Reson. Chem. 49, 529 (2011). Mag. Reson. Chem..

Showing NP-Card for sodium emodin-1-O-beta-gentiobioside (NP0040679)

MOL for NP0040679 (sodium emodin-1-O-beta-gentiobioside)

3D MOL for NP0040679 (sodium emodin-1-O-beta-gentiobioside)

3D SDF for NP0040679 (sodium emodin-1-O-beta-gentiobioside)

3D-SDF for NP0040679 (sodium emodin-1-O-beta-gentiobioside)

PDB for NP0040679 (sodium emodin-1-O-beta-gentiobioside)

3D PDB for NP0040679 (sodium emodin-1-O-beta-gentiobioside)

SMILES for NP0040679 (sodium emodin-1-O-beta-gentiobioside)

INCHI for NP0040679 (sodium emodin-1-O-beta-gentiobioside)

Structure for NP0040679 (sodium emodin-1-O-beta-gentiobioside)

3D Structure for NP0040679 (sodium emodin-1-O-beta-gentiobioside)