NP-MRD: Showing NP-Card for Lysidiside O (NP0001732)

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Record Information

Version

2.0

Created at

2020-10-02 22:32:09 UTC

Updated at

2020-11-24 22:27:30 UTC

NP-MRD ID

NP0001732

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lysidiside O

Description

Lysidiside O is found in Lysidice brevicalyx. Based on a literature review very few articles have been published on (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310032000322D          

 70 73  0  0  1  0            999 V2000
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M  END

NP0001732
     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652310032000322D          

 70 73  0  0  1  0            999 V2000
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   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   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
   -0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   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
   -0.5009    2.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   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
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   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
   -2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 H   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  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  6  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  6  0  0  0
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 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
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  3 69  1  0  0  0  0
 69 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(\[H])C2=C([H])C(O[H])=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O12/c1-12-19(30)21(32)23(34)25(35-12)38-24-22(33)20(31)18(11-27)37-26(24)36-17-9-14(8-16(29)10-17)3-2-13-4-6-15(28)7-5-13/h2-10,12,18-34H,11H2,1H3/b3-2-/t12-,18+,19-,20+,21+,22-,23+,24+,25-,26+/m0/s1

> <INCHI_KEY>
MASPJNQRZIRSFR-MTVVTEEYSA-N

> <FORMULA>
C26H32O12

> <MOLECULAR_WEIGHT>
536.53

> <EXACT_MASS>
536.18937647

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.90464700107222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
0.41039711400000095

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.719827656231496

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.101877372052625

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569311346

> <JCHEM_POLAR_SURFACE_AREA>
198.75999999999996

> <JCHEM_REFRACTIVITY>
130.46950000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001732
     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
   -2.8410    2.3151   -2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    2.6255   -1.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1970    1.5974   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    0.6750    0.1435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5682    0.6720    1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -0.5066    1.9440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6278   -0.3828    2.4181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2760   -1.1175    1.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -0.7009    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.5789    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    0.9501    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    2.2645    0.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815   -0.0094   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -1.2979   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   -2.3269   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927   -2.1621   -2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865   -0.9603   -2.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060   -0.8110   -3.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5446    0.2306   -4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    1.2397   -4.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297    2.2993   -5.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    1.1347   -3.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708    0.0489   -3.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -1.6250    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -0.6971    3.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -1.8640    4.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2291   -2.9384    3.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801   -4.1610    4.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -2.3184    3.6609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9426   -2.9105    4.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -1.2463    2.9448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0081   -1.8770    2.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971    0.8786   -0.0635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7309    0.5652   -1.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211    2.3136    0.2935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0814    2.5574    0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    3.2272   -0.6809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8252    4.5054   -0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383    1.2667   -2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    2.9361   -3.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641    2.5531   -3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691    3.4792   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -0.3138   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -1.1779    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.7064    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    1.3503    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    2.4724    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207    0.3247   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -3.4020   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354   -3.0971   -2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467   -1.5940   -3.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4967    0.3233   -4.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    3.0383   -5.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    1.9186   -4.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.0096   -2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -2.6445    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -1.8626    5.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -3.0757    2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -2.6768    4.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -4.8822    3.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -3.1539    2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -2.7798    4.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -0.5778    3.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -2.8182    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    0.1644    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7213    0.3799   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119    2.4979    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743    1.9330    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824    3.3657   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104    4.5710    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 14 24  2  0
  7 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  4 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  2  1  0
 31  6  1  0
 24  9  1  0
 23 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  6
  4 43  1  6
  6 44  1  6
  7 45  1  1
 10 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 26 57  1  1
 27 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  6
 30 62  1  0
 31 63  1  1
 32 64  1  0
 33 65  1  1
 34 66  1  0
 35 67  1  1
 36 68  1  0
 37 69  1  6
 38 70  1  0
M  END

HEADER    PROTEIN                                 03-OCT-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-OCT-20         0                                  
HETATM    1  H   UNK     0      -6.668   6.930   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -5.335   4.620   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -6.668   0.770   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -9.336  -0.770   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      -6.668  -2.310   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -5.335   3.080   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   18  H   UNK     0      -2.667   4.620   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -4.847  -4.103   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.538  -5.300   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      -4.771  -8.264   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      -0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   35  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      -1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   39  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      -1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   43  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   46  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0      -0.935   3.798   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.104   3.644   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.821   2.709   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   55  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   56  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM   57  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   59  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   60  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
HETATM   61  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   62  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   63  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   64  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   65  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0      -4.001  -2.310   0.000  0.00  0.00           H+0
HETATM   67  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0     -10.669   1.540   0.000  0.00  0.00           H+0
HETATM   69  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   70  H   UNK     0     -10.669   4.620   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   69                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   67                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   65                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   65                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   41                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   33                                             
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31                                                            
CONECT   33   26   34   35   37                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   33   38   39   41                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   37   23   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46   61                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49   53                                             
CONECT   48   47                                                            
CONECT   49   47   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49                                                            
CONECT   53   47   54   55   57                                             
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   53   58   59   61                                             
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59                                                            
CONECT   61   57   44   62   63                                             
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63                                                            
CONECT   65   21   13   66                                                  
CONECT   66   65                                                            
CONECT   67    8   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67    3   70                                                  
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  146    0
END

COMPND    NP0001732
HETATM    1  C1  UNL     1      -2.841   2.315  -2.644  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.727   2.626  -1.179  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.197   1.597  -0.515  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.919   0.675   0.144  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.568   0.672   1.483  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.052  -0.507   1.944  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.628  -0.383   2.418  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.276  -1.118   1.664  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.431  -0.701   1.063  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.913   0.579   1.135  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.075   0.950   0.518  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.570   2.265   0.589  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.782  -0.009  -0.198  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.373  -1.298  -0.319  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.007  -2.327  -1.101  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.693  -2.162  -2.164  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.987  -0.960  -2.866  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.206  -0.811  -3.505  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.545   0.231  -4.325  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.604   1.240  -4.554  1.00  0.00           C  
HETATM   21  O5  UNL     1       5.930   2.299  -5.377  1.00  0.00           O  
HETATM   22  C17 UNL     1       4.389   1.135  -3.947  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.071   0.049  -3.109  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.175  -1.625   0.332  1.00  0.00           C  
HETATM   25  O6  UNL     1      -0.434  -0.697   3.723  1.00  0.00           O  
HETATM   26  C20 UNL     1      -0.828  -1.864   4.246  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.229  -2.938   3.943  1.00  0.00           C  
HETATM   28  O7  UNL     1      -0.180  -4.161   4.501  1.00  0.00           O  
HETATM   29  C22 UNL     1      -2.127  -2.318   3.661  1.00  0.00           C  
HETATM   30  O8  UNL     1      -2.943  -2.911   4.657  1.00  0.00           O  
HETATM   31  C23 UNL     1      -2.914  -1.246   2.945  1.00  0.00           C  
HETATM   32  O9  UNL     1      -4.008  -1.877   2.349  1.00  0.00           O  
HETATM   33  C24 UNL     1      -4.397   0.879  -0.064  1.00  0.00           C  
HETATM   34  O10 UNL     1      -4.731   0.565  -1.378  1.00  0.00           O  
HETATM   35  C25 UNL     1      -4.721   2.314   0.293  1.00  0.00           C  
HETATM   36  O11 UNL     1      -6.081   2.557   0.325  1.00  0.00           O  
HETATM   37  C26 UNL     1      -4.006   3.227  -0.681  1.00  0.00           C  
HETATM   38  O12 UNL     1      -3.825   4.505  -0.137  1.00  0.00           O  
HETATM   39  H1  UNL     1      -2.538   1.267  -2.863  1.00  0.00           H  
HETATM   40  H2  UNL     1      -2.161   2.936  -3.285  1.00  0.00           H  
HETATM   41  H3  UNL     1      -3.864   2.553  -3.042  1.00  0.00           H  
HETATM   42  H4  UNL     1      -1.969   3.479  -1.126  1.00  0.00           H  
HETATM   43  H5  UNL     1      -2.707  -0.314  -0.342  1.00  0.00           H  
HETATM   44  H6  UNL     1      -2.021  -1.178   1.057  1.00  0.00           H  
HETATM   45  H7  UNL     1      -0.346   0.706   2.318  1.00  0.00           H  
HETATM   46  H8  UNL     1       1.389   1.350   1.688  1.00  0.00           H  
HETATM   47  H9  UNL     1       4.196   2.472   1.363  1.00  0.00           H  
HETATM   48  H10 UNL     1       4.721   0.325  -0.615  1.00  0.00           H  
HETATM   49  H11 UNL     1       3.893  -3.402  -0.742  1.00  0.00           H  
HETATM   50  H12 UNL     1       5.135  -3.097  -2.625  1.00  0.00           H  
HETATM   51  H13 UNL     1       6.947  -1.594  -3.336  1.00  0.00           H  
HETATM   52  H14 UNL     1       7.497   0.323  -4.806  1.00  0.00           H  
HETATM   53  H15 UNL     1       5.274   3.038  -5.561  1.00  0.00           H  
HETATM   54  H16 UNL     1       3.660   1.919  -4.126  1.00  0.00           H  
HETATM   55  H17 UNL     1       3.082   0.010  -2.708  1.00  0.00           H  
HETATM   56  H18 UNL     1       1.821  -2.644   0.257  1.00  0.00           H  
HETATM   57  H19 UNL     1      -0.865  -1.863   5.374  1.00  0.00           H  
HETATM   58  H20 UNL     1       0.395  -3.076   2.859  1.00  0.00           H  
HETATM   59  H21 UNL     1       1.201  -2.677   4.398  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.247  -4.882   3.968  1.00  0.00           H  
HETATM   61  H23 UNL     1      -1.909  -3.154   2.961  1.00  0.00           H  
HETATM   62  H24 UNL     1      -3.908  -2.780   4.475  1.00  0.00           H  
HETATM   63  H25 UNL     1      -3.341  -0.578   3.717  1.00  0.00           H  
HETATM   64  H26 UNL     1      -3.781  -2.818   2.161  1.00  0.00           H  
HETATM   65  H27 UNL     1      -4.972   0.164   0.565  1.00  0.00           H  
HETATM   66  H28 UNL     1      -5.721   0.380  -1.383  1.00  0.00           H  
HETATM   67  H29 UNL     1      -4.312   2.498   1.306  1.00  0.00           H  
HETATM   68  H30 UNL     1      -6.574   1.933   0.912  1.00  0.00           H  
HETATM   69  H31 UNL     1      -4.682   3.366  -1.544  1.00  0.00           H  
HETATM   70  H32 UNL     1      -2.910   4.571   0.227  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   37   42
CONECT    3    4
CONECT    4    5   33   43
CONECT    5    6
CONECT    6    7   31   44
CONECT    7    8   25   45
CONECT    8    9
CONECT    9   10   10   24
CONECT   10   11   46
CONECT   11   12   13   13
CONECT   12   47
CONECT   13   14   48
CONECT   14   15   24   24
CONECT   15   16   16   49
CONECT   16   17   50
CONECT   17   18   18   23
CONECT   18   19   51
CONECT   19   20   20   52
CONECT   20   21   22
CONECT   21   53
CONECT   22   23   23   54
CONECT   23   55
CONECT   24   56
CONECT   25   26
CONECT   26   27   29   57
CONECT   27   28   58   59
CONECT   28   60
CONECT   29   30   31   61
CONECT   30   62
CONECT   31   32   63
CONECT   32   64
CONECT   33   34   35   65
CONECT   34   66
CONECT   35   36   37   67
CONECT   36   68
CONECT   37   38   69
CONECT   38   70
END

NP0001732
     RDKit          3D

70 73  0  0  0  0  0  0  0  0999 V2000
   -2.8410    2.3151   -2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    2.6255   -1.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1970    1.5974   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    0.6750    0.1435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5682    0.6720    1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -0.5066    1.9440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6278   -0.3828    2.4181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2760   -1.1175    1.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -0.7009    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.5789    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    0.9501    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    2.2645    0.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815   -0.0094   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -1.2979   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   -2.3269   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927   -2.1621   -2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865   -0.9603   -2.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060   -0.8110   -3.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5446    0.2306   -4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    1.2397   -4.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297    2.2993   -5.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    1.1347   -3.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708    0.0489   -3.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -1.6250    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -0.6971    3.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -1.8640    4.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2291   -2.9384    3.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801   -4.1610    4.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -2.3184    3.6609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9426   -2.9105    4.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -1.2463    2.9448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0081   -1.8770    2.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971    0.8786   -0.0635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7309    0.5652   -1.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211    2.3136    0.2935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0814    2.5574    0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    3.2272   -0.6809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8252    4.5054   -0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383    1.2667   -2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    2.9361   -3.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641    2.5531   -3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691    3.4792   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -0.3138   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -1.1779    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.7064    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    1.3503    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    2.4724    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207    0.3247   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -3.4020   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354   -3.0971   -2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467   -1.5940   -3.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4967    0.3233   -4.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    3.0383   -5.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    1.9186   -4.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.0096   -2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -2.6445    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -1.8626    5.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -3.0757    2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -2.6768    4.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -4.8822    3.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -3.1539    2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -2.7798    4.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -0.5778    3.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -2.8182    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    0.1644    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7213    0.3799   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119    2.4979    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743    1.9330    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824    3.3657   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104    4.5710    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  4 33  1  0
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  1 39  1  0
  1 40  1  0
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  2 42  1  6
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 37 69  1  6
 38 70  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₁₂

Average Mass

536.5300 Da

Monoisotopic Mass

536.18938 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(\[H])C2=C([H])C(O[H])=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C26H32O12/c1-12-19(30)21(32)23(34)25(35-12)38-24-22(33)20(31)18(11-27)37-26(24)36-17-9-14(8-16(29)10-17)3-2-13-4-6-15(28)7-5-13/h2-10,12,18-34H,11H2,1H3/b3-2-/t12-,18+,19-,20+,21+,22-,23+,24+,25-,26+/m0/s1

InChI Key

MASPJNQRZIRSFR-MTVVTEEYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600Mz MHz, DMSO, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600Mz, DMSO, simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-10-02	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Lysidice brevicalyx	LOTUS Database	35616633
Lysidice brevicalyx Wei	KNApSAcK Database	22123792

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	0.11	ALOGPS
logP	0.41	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	130.47 m³·mol⁻¹	ChemAxon
Polarizability	52.9 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

24636430

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25155597

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Lysidiside O (NP0001732)

MOL for NP0001732 (Lysidiside O)

3D MOL for NP0001732 (Lysidiside O)

3D SDF for NP0001732 (Lysidiside O)

3D-SDF for NP0001732 (Lysidiside O)

PDB for NP0001732 (Lysidiside O)

3D PDB for NP0001732 (Lysidiside O)

SMILES for NP0001732 (Lysidiside O)

INCHI for NP0001732 (Lysidiside O)

Structure for NP0001732 (Lysidiside O)

3D Structure for NP0001732 (Lysidiside O)