NP-MRD: Showing NP-Card for Lysidiside Q (NP0001734)

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Record Information

Version

1.0

Created at

2020-10-02 23:19:50 UTC

Updated at

2020-11-24 22:27:32 UTC

NP-MRD ID

NP0001734

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lysidiside Q

Description

(2R,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Lysidiside Q is found in Lysidice brevicalyx and Lysidice brevicalyx Wei. Based on a literature review very few articles have been published on (2R,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol.

Structure

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


  Mrv1652310032001192D          

 90 94  0  0  1  0            999 V2000
   -5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    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
   -4.2868   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5737   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0026   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4314   -2.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9201   -2.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7322    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4315   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2881   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469   -6.7709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469   -5.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -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
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    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
 32 31  1  6  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  6  0  0  0
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 45 47  1  1  0  0  0
 47 48  1  0  0  0  0
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 32 49  1  0  0  0  0
 49 50  1  6  0  0  0
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 51 52  1  0  0  0  0
 26 53  1  0  0  0  0
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 21 85  2  0  0  0  0
 13 85  1  0  0  0  0
 85 86  1  0  0  0  0
  8 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  2  0  0  0  0
  3 89  1  0  0  0  0
 89 90  1  0  0  0  0
M  END

NP0001734
     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
    2.6126    4.6508    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    4.6591   -0.1910 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8132    3.3927   -0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    3.2396   -0.8236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0182    2.6515    0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229    1.3737    0.1648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6678    0.3328    0.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4777   -0.0053    0.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.0966    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    0.1392    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    0.0453    2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    0.2934    3.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -0.2924    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439   -0.5402    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -0.9066   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -1.0550   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4395   -1.4211   -1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848   -1.6269   -2.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1824   -1.9786   -3.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795   -2.1296   -3.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5378   -2.4833   -4.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7580   -1.9285   -1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7390   -1.5749   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102   -0.4285   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -0.8356    0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -0.6650    2.1112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9401   -1.8895    2.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705   -2.5969    1.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335   -2.2164    1.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9682   -2.9469    1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514   -4.3063    1.6232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5513   -5.1564    2.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045   -4.4305    0.2100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5680   -5.7279   -0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4153   -3.7121   -0.6786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0659   -3.5899   -1.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0203   -2.3632   -0.1978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9351   -1.4437   -0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678    0.6314    2.1023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4324    1.5354    3.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    1.3198    0.7395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6947    0.5818   -0.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    4.5484   -1.1682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3841    4.4231   -1.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330    5.2760   -2.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1340    4.3860   -3.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    5.7195   -1.2580 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5855    6.9045   -0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    5.1659    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    3.6093    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351    5.1491   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    4.9391    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    2.5561   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    1.1256   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0001734

> <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[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([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/C32H42O16/c1-13-21(35)24(38)27(41)30(44-13)43-12-20-23(37)26(40)29(48-31-28(42)25(39)22(36)14(2)45-31)32(47-20)46-19-10-16(9-18(34)11-19)4-3-15-5-7-17(33)8-6-15/h3-11,13-14,20-42H,12H2,1-2H3/b4-3+/t13-,14-,20+,21-,22-,23+,24+,25+,26-,27+,28+,29+,30+,31-,32+/m0/s1

> <INCHI_KEY>
OBHAZHJCJUWHRN-IVUAMTHTSA-N

> <FORMULA>
C32H42O16

> <MOLECULAR_WEIGHT>
682.672

> <EXACT_MASS>
682.247285272

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.34820559023714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-0.31352856500000065

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.220521321606675

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.602097613789972

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648982847884204

> <JCHEM_POLAR_SURFACE_AREA>
257.67999999999995

> <JCHEM_REFRACTIVITY>
161.33910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001734
     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
    2.6126    4.6508    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    4.6591   -0.1910 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8132    3.3927   -0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    3.2396   -0.8236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0182    2.6515    0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229    1.3737    0.1648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6678    0.3328    0.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4777   -0.0053    0.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.0966    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    0.1392    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    0.0453    2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    0.2934    3.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -0.2924    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439   -0.5402    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -0.9066   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -1.0550   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4395   -1.4211   -1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848   -1.6269   -2.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1824   -1.9786   -3.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795   -2.1296   -3.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5378   -2.4833   -4.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7580   -1.9285   -1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7390   -1.5749   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102   -0.4285   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -0.8356    0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -0.6650    2.1112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9401   -1.8895    2.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705   -2.5969    1.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335   -2.2164    1.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9682   -2.9469    1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514   -4.3063    1.6232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5513   -5.1564    2.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045   -4.4305    0.2100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5680   -5.7279   -0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4153   -3.7121   -0.6786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0659   -3.5899   -1.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0203   -2.3632   -0.1978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9351   -1.4437   -0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678    0.6314    2.1023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4324    1.5354    3.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    1.3198    0.7395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6947    0.5818   -0.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    4.5484   -1.1682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3841    4.4231   -1.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330    5.2760   -2.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1340    4.3860   -3.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    5.7195   -1.2580 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5855    6.9045   -0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    5.1659    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    3.6093    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351    5.1491   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    4.9391    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    2.5561   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    1.1256   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.6456    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    0.4101    2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468   -0.5373    4.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175   -0.3613    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362   -1.0597   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -0.8918    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889   -1.5225   -3.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877   -2.1430   -4.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7099   -3.4932   -4.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7928   -2.0536   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0462   -1.4344   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -0.6204   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -0.5077    2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489   -1.6801    3.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -2.6154    2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -1.1725    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -4.5083    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5601   -5.4363    2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9864   -6.1087    2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5964   -4.7019    3.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3546   -3.8303    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4479   -5.7708   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262   -4.3535   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668   -3.0140   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301   -2.1021   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071   -1.3469   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    0.5486    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468    2.4222    2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265    2.3437    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    1.0194   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357    5.1861   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    5.0253   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    6.1254   -2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    4.0999   -3.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    5.8431   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    7.2948   -1.0473 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
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 26 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  4 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47  2  1  0
 41  6  1  0
 24  9  1  0
 37 29  1  0
 23 17  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  1
  4 53  1  6
  6 54  1  6
  7 55  1  1
 10 56  1  0
 12 57  1  0
 13 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 19 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 26 67  1  1
 27 68  1  0
 27 69  1  0
 29 70  1  6
 31 71  1  6
 32 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  1
 34 76  1  0
 35 77  1  6
 36 78  1  0
 37 79  1  6
 38 80  1  0
 39 81  1  1
 40 82  1  0
 41 83  1  1
 42 84  1  0
 43 85  1  1
 44 86  1  0
 45 87  1  6
 46 88  1  0
 47 89  1  6
 48 90  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      -9.336   2.310   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -8.002  -0.000   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -8.002  -3.080   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -9.336  -5.390   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0     -13.337  -4.620   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -9.336  -6.930   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   18  H   UNK     0      -9.336 -11.550   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0     -13.337 -10.780   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0     -16.004 -10.780   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0     -16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0     -18.672  -6.160   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0     -17.605  -3.873   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0     -18.518  -4.400   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0     -16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0     -14.670  -3.850   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0     -17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0     -17.338   0.770   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0     -18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0     -19.070   1.488   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0     -20.212  -0.000   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0     -19.070  -1.488   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0     -14.670   0.770   0.000  0.00  0.00           H+0
HETATM   43  O   UNK     0     -16.004   1.540   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0     -16.004   3.080   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0     -13.337  -1.540   0.000  0.00  0.00           H+0
HETATM   47  O   UNK     0     -13.337   0.000   0.000  0.00  0.00           O+0
HETATM   48  H   UNK     0     -12.567   1.334   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0     -16.004  -1.540   0.000  0.00  0.00           H+0
HETATM   51  O   UNK     0     -13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0     -12.003  -3.850   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0     -18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0     -20.005  -8.470   0.000  0.00  0.00           H+0
HETATM   55  O   UNK     0     -20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   56  H   UNK     0     -21.339  -6.160   0.000  0.00  0.00           H+0
HETATM   57  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0     -18.672 -10.780   0.000  0.00  0.00           H+0
HETATM   59  O   UNK     0     -20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   60  H   UNK     0     -21.339 -10.780   0.000  0.00  0.00           H+0
HETATM   61  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   62  H   UNK     0     -17.338  -8.470   0.000  0.00  0.00           H+0
HETATM   63  O   UNK     0     -17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   65  H   UNK     0     -17.338 -13.090   0.000  0.00  0.00           H+0
HETATM   66  O   UNK     0     -14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0     -12.003 -13.090   0.000  0.00  0.00           H+0
HETATM   69  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   70  H   UNK     0     -10.914 -12.639   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0     -10.463 -11.550   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.914 -10.461   0.000  0.00  0.00           H+0
HETATM   73  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   74  H   UNK     0     -13.337 -15.400   0.000  0.00  0.00           H+0
HETATM   75  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   76  H   UNK     0     -10.669 -15.400   0.000  0.00  0.00           H+0
HETATM   77  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   78  H   UNK     0     -16.004 -15.400   0.000  0.00  0.00           H+0
HETATM   79  O   UNK     0     -14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   80  H   UNK     0     -14.670 -17.710   0.000  0.00  0.00           H+0
HETATM   81  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   82  H   UNK     0     -14.670 -13.090   0.000  0.00  0.00           H+0
HETATM   83  O   UNK     0     -17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   84  H   UNK     0     -18.672 -15.400   0.000  0.00  0.00           H+0
HETATM   85  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   86  H   UNK     0     -14.670  -6.930   0.000  0.00  0.00           H+0
HETATM   87  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   88  H   UNK     0     -10.669  -1.540   0.000  0.00  0.00           H+0
HETATM   89  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   90  H   UNK     0     -12.003   0.770   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   89                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   87                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   85                                                  
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   85                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   61                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   53                                             
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   34   49                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37   41                                             
CONECT   36   35                                                            
CONECT   37   35   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   35   42   43   45                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   41   46   47   49                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   45   32   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   26   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   23   62   63                                             
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65   66   81                                             
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68   69   73                                             
CONECT   68   67                                                            
CONECT   69   67   70   71   72                                             
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   69                                                            
CONECT   73   67   74   75   77                                             
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75                                                            
CONECT   77   73   78   79   81                                             
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79                                                            
CONECT   81   77   64   82   83                                             
CONECT   82   81                                                            
CONECT   83   81   84                                                       
CONECT   84   83                                                            
CONECT   85   21   13   86                                                  
CONECT   86   85                                                            
CONECT   87    8   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87    3   90                                                  
CONECT   90   89                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  188    0
END

COMPND    NP0001734
HETATM    1  C1  UNL     1       2.613   4.651   0.154  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.140   4.659  -0.191  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.813   3.393  -0.672  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.567   3.240  -0.824  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.018   2.652   0.337  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.523   1.374   0.165  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.668   0.333   0.876  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.478  -0.005   0.168  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.778  -0.097   0.617  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.098   0.139   1.931  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.406   0.045   2.380  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.690   0.293   3.724  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.398  -0.292   1.478  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.144  -0.540   0.150  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.155  -0.907  -0.839  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.421  -1.055  -0.544  1.00  0.00           C  
HETATM   17  C13 UNL     1       7.440  -1.421  -1.535  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.185  -1.627  -2.864  1.00  0.00           C  
HETATM   19  C15 UNL     1       8.182  -1.979  -3.765  1.00  0.00           C  
HETATM   20  C16 UNL     1       9.479  -2.130  -3.323  1.00  0.00           C  
HETATM   21  O5  UNL     1      10.538  -2.483  -4.183  1.00  0.00           O  
HETATM   22  C17 UNL     1       9.758  -1.929  -1.996  1.00  0.00           C  
HETATM   23  C18 UNL     1       8.739  -1.575  -1.103  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.810  -0.428  -0.232  1.00  0.00           C  
HETATM   25  O6  UNL     1      -1.489  -0.836   0.930  1.00  0.00           O  
HETATM   26  C20 UNL     1      -2.270  -0.665   2.111  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.940  -1.890   2.568  1.00  0.00           C  
HETATM   28  O7  UNL     1      -3.771  -2.597   1.814  1.00  0.00           O  
HETATM   29  C22 UNL     1      -4.934  -2.216   1.300  1.00  0.00           C  
HETATM   30  O8  UNL     1      -5.968  -2.947   1.934  1.00  0.00           O  
HETATM   31  C23 UNL     1      -5.851  -4.306   1.623  1.00  0.00           C  
HETATM   32  C24 UNL     1      -6.551  -5.156   2.619  1.00  0.00           C  
HETATM   33  C25 UNL     1      -6.405  -4.431   0.210  1.00  0.00           C  
HETATM   34  O9  UNL     1      -6.568  -5.728  -0.193  1.00  0.00           O  
HETATM   35  C26 UNL     1      -5.415  -3.712  -0.679  1.00  0.00           C  
HETATM   36  O10 UNL     1      -6.066  -3.590  -1.930  1.00  0.00           O  
HETATM   37  C27 UNL     1      -5.020  -2.363  -0.198  1.00  0.00           C  
HETATM   38  O11 UNL     1      -5.935  -1.444  -0.750  1.00  0.00           O  
HETATM   39  C28 UNL     1      -2.968   0.631   2.102  1.00  0.00           C  
HETATM   40  O12 UNL     1      -2.432   1.535   3.078  1.00  0.00           O  
HETATM   41  C29 UNL     1      -2.908   1.320   0.739  1.00  0.00           C  
HETATM   42  O13 UNL     1      -3.695   0.582  -0.128  1.00  0.00           O  
HETATM   43  C30 UNL     1      -1.195   4.548  -1.168  1.00  0.00           C  
HETATM   44  O14 UNL     1      -2.384   4.423  -1.883  1.00  0.00           O  
HETATM   45  C31 UNL     1      -0.233   5.276  -2.118  1.00  0.00           C  
HETATM   46  O15 UNL     1       0.134   4.386  -3.098  1.00  0.00           O  
HETATM   47  C32 UNL     1       0.933   5.719  -1.258  1.00  0.00           C  
HETATM   48  O16 UNL     1       0.585   6.905  -0.653  1.00  0.00           O  
HETATM   49  H1  UNL     1       2.825   5.166   1.108  1.00  0.00           H  
HETATM   50  H2  UNL     1       3.001   3.609   0.259  1.00  0.00           H  
HETATM   51  H3  UNL     1       3.235   5.149  -0.622  1.00  0.00           H  
HETATM   52  H4  UNL     1       0.588   4.939   0.722  1.00  0.00           H  
HETATM   53  H5  UNL     1      -0.701   2.556  -1.696  1.00  0.00           H  
HETATM   54  H6  UNL     1      -1.458   1.126  -0.911  1.00  0.00           H  
HETATM   55  H7  UNL     1      -0.410   0.646   1.895  1.00  0.00           H  
HETATM   56  H8  UNL     1       1.351   0.410   2.696  1.00  0.00           H  
HETATM   57  H9  UNL     1       3.647  -0.537   4.332  1.00  0.00           H  
HETATM   58  H10 UNL     1       5.418  -0.361   1.843  1.00  0.00           H  
HETATM   59  H11 UNL     1       4.836  -1.060  -1.852  1.00  0.00           H  
HETATM   60  H12 UNL     1       6.710  -0.892   0.497  1.00  0.00           H  
HETATM   61  H13 UNL     1       6.189  -1.523  -3.260  1.00  0.00           H  
HETATM   62  H14 UNL     1       7.988  -2.143  -4.816  1.00  0.00           H  
HETATM   63  H15 UNL     1      10.710  -3.493  -4.288  1.00  0.00           H  
HETATM   64  H16 UNL     1      10.793  -2.054  -1.652  1.00  0.00           H  
HETATM   65  H17 UNL     1       9.046  -1.434  -0.077  1.00  0.00           H  
HETATM   66  H18 UNL     1       2.573  -0.620  -1.283  1.00  0.00           H  
HETATM   67  H19 UNL     1      -1.400  -0.508   2.884  1.00  0.00           H  
HETATM   68  H20 UNL     1      -3.349  -1.680   3.616  1.00  0.00           H  
HETATM   69  H21 UNL     1      -2.081  -2.615   2.847  1.00  0.00           H  
HETATM   70  H22 UNL     1      -5.185  -1.173   1.537  1.00  0.00           H  
HETATM   71  H23 UNL     1      -4.761  -4.508   1.539  1.00  0.00           H  
HETATM   72  H24 UNL     1      -7.560  -5.436   2.231  1.00  0.00           H  
HETATM   73  H25 UNL     1      -5.986  -6.109   2.718  1.00  0.00           H  
HETATM   74  H26 UNL     1      -6.596  -4.702   3.627  1.00  0.00           H  
HETATM   75  H27 UNL     1      -7.355  -3.830   0.183  1.00  0.00           H  
HETATM   76  H28 UNL     1      -7.448  -5.771  -0.684  1.00  0.00           H  
HETATM   77  H29 UNL     1      -4.526  -4.353  -0.879  1.00  0.00           H  
HETATM   78  H30 UNL     1      -6.867  -3.014  -1.848  1.00  0.00           H  
HETATM   79  H31 UNL     1      -4.030  -2.102  -0.616  1.00  0.00           H  
HETATM   80  H32 UNL     1      -5.707  -1.347  -1.715  1.00  0.00           H  
HETATM   81  H33 UNL     1      -4.011   0.549   2.386  1.00  0.00           H  
HETATM   82  H34 UNL     1      -2.847   2.422   2.851  1.00  0.00           H  
HETATM   83  H35 UNL     1      -3.326   2.344   0.915  1.00  0.00           H  
HETATM   84  H36 UNL     1      -3.831   1.019  -1.006  1.00  0.00           H  
HETATM   85  H37 UNL     1      -1.436   5.186  -0.289  1.00  0.00           H  
HETATM   86  H38 UNL     1      -3.093   5.025  -1.559  1.00  0.00           H  
HETATM   87  H39 UNL     1      -0.763   6.125  -2.596  1.00  0.00           H  
HETATM   88  H40 UNL     1       1.072   4.100  -3.050  1.00  0.00           H  
HETATM   89  H41 UNL     1       1.854   5.843  -1.825  1.00  0.00           H  
HETATM   90  H42 UNL     1      -0.250   7.295  -1.047  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   47   52
CONECT    3    4
CONECT    4    5   43   53
CONECT    5    6
CONECT    6    7   41   54
CONECT    7    8   25   55
CONECT    8    9
CONECT    9   10   10   24
CONECT   10   11   56
CONECT   11   12   13   13
CONECT   12   57
CONECT   13   14   58
CONECT   14   15   24   24
CONECT   15   16   16   59
CONECT   16   17   60
CONECT   17   18   18   23
CONECT   18   19   61
CONECT   19   20   20   62
CONECT   20   21   22
CONECT   21   63
CONECT   22   23   23   64
CONECT   23   65
CONECT   24   66
CONECT   25   26
CONECT   26   27   39   67
CONECT   27   28   68   69
CONECT   28   29
CONECT   29   30   37   70
CONECT   30   31
CONECT   31   32   33   71
CONECT   32   72   73   74
CONECT   33   34   35   75
CONECT   34   76
CONECT   35   36   37   77
CONECT   36   78
CONECT   37   38   79
CONECT   38   80
CONECT   39   40   41   81
CONECT   40   82
CONECT   41   42   83
CONECT   42   84
CONECT   43   44   45   85
CONECT   44   86
CONECT   45   46   47   87
CONECT   46   88
CONECT   47   48   89
CONECT   48   90
END

NP0001734
     RDKit          3D

90 94  0  0  0  0  0  0  0  0999 V2000
    2.6126    4.6508    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    4.6591   -0.1910 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8132    3.3927   -0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    3.2396   -0.8236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0182    2.6515    0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229    1.3737    0.1648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6678    0.3328    0.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4777   -0.0053    0.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.0966    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    0.1392    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    0.0453    2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    0.2934    3.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -0.2924    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439   -0.5402    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -0.9066   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -1.0550   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4395   -1.4211   -1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848   -1.6269   -2.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1824   -1.9786   -3.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795   -2.1296   -3.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5378   -2.4833   -4.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7580   -1.9285   -1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7390   -1.5749   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102   -0.4285   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -0.8356    0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -0.6650    2.1112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9401   -1.8895    2.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705   -2.5969    1.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335   -2.2164    1.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9682   -2.9469    1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514   -4.3063    1.6232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5513   -5.1564    2.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045   -4.4305    0.2100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5680   -5.7279   -0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4153   -3.7121   -0.6786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0659   -3.5899   -1.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0203   -2.3632   -0.1978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9351   -1.4437   -0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₁₆

Average Mass

682.6720 Da

Monoisotopic Mass

682.24729 Da

IUPAC Name

Traditional Name

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[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([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/C32H42O16/c1-13-21(35)24(38)27(41)30(44-13)43-12-20-23(37)26(40)29(48-31-28(42)25(39)22(36)14(2)45-31)32(47-20)46-19-10-16(9-18(34)11-19)4-3-15-5-7-17(33)8-6-15/h3-11,13-14,20-42H,12H2,1-2H3/b4-3+/t13-,14-,20+,21-,22-,23+,24+,25+,26-,27+,28+,29+,30+,31-,32+/m0/s1

InChI Key

OBHAZHJCJUWHRN-IVUAMTHTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500Mz MHz, DMSO, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500Mz, DMSO, simulated)	Rgf8b			2020-10-02	View Spectrum

Species

Species of Origin

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

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Stilbene glycoside
Phenolic glycoside
Stilbene
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Styrene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.09	ALOGPS
logP	-0.31	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.6	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	257.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	161.34 m³·mol⁻¹	ChemAxon
Polarizability	68.35 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24635697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25155859

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Lysidiside Q (NP0001734)

MOL for NP0001734 (Lysidiside Q)

3D MOL for NP0001734 (Lysidiside Q)

3D SDF for NP0001734 (Lysidiside Q)

3D-SDF for NP0001734 (Lysidiside Q)

PDB for NP0001734 (Lysidiside Q)

3D PDB for NP0001734 (Lysidiside Q)

SMILES for NP0001734 (Lysidiside Q)

INCHI for NP0001734 (Lysidiside Q)

Structure for NP0001734 (Lysidiside Q)

3D Structure for NP0001734 (Lysidiside Q)