NP-MRD: Showing NP-Card for cleistrioside 6 (NP0031963)

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Record Information

Version

2.0

Created at

2021-06-19 22:53:56 UTC

Updated at

2021-06-30 00:00:52 UTC

NP-MRD ID

NP0031963

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cleistrioside 6

Provided By

JEOL Database JEOL Logo

Description

Cleistrioside 6 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. cleistrioside 6 is found in Cleistopholis glauca and Cleistopholis patens. cleistrioside 6 was first documented in 2006 (Hu, J. -F., et al.). Based on a literature review very few articles have been published on Cleistrioside 6.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100533D          

114116  0  0  0  0            999 V2000
    4.8931   -1.0215    4.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748   -1.5045    2.9495 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5107   -0.7018    1.9538 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4358   -1.2393    0.5220 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0309   -1.1758   -0.0797 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0481   -1.5292   -1.5700 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6415   -1.4444   -2.1639 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5960   -1.6342   -3.6846 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3752   -0.6084   -4.5217 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1421    0.8329   -4.0739 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6741    1.8692   -5.0681 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6860    3.2721   -4.4555 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3934    3.5580   -3.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    4.6992   -3.0773 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1329    4.5191   -1.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    3.3940   -1.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6273    3.2894    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    3.5100   -0.6567 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8238    2.2300   -0.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    2.3042    0.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3298    2.2386    2.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    0.9853    2.4502 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4616    1.0824    3.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -0.2060    2.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7302   -1.4496    2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -2.2026    3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219   -3.5368    3.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -1.8496    4.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871   -0.1843    0.8432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4950   -1.2979    0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -1.5819   -0.5924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0896   -0.8212   -0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092   -1.0848   -0.0875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3409   -0.1690   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -2.5680   -0.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6677   -2.8391    0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -3.4531    0.1938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7943   -4.8382    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -5.7615    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -7.1347    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959   -5.5222    1.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -3.0911   -0.7162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5788   -3.4383   -2.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -3.5103   -2.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -3.8844   -4.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -3.2962   -2.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    1.1781    0.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3972    1.3477    1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    3.8820   -1.8572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9751    4.2766   -1.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    5.0283   -2.6829 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8566    6.2336   -1.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    0.0370    4.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -1.5929    5.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6115   -1.4111    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -2.5675    2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613   -0.7161    2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    0.3478    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -0.6481   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -2.2735    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -0.1661    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -1.8667    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443   -2.5420   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272   -0.8445   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -0.4868   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -2.2181   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -2.6397   -3.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -1.5959   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -0.7257   -5.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -0.8331   -4.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.9850   -3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    0.9988   -3.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    1.8637   -5.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877    1.6096   -5.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    4.0162   -5.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    3.3128   -3.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    5.5589   -3.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    2.4784   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    4.1900    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    2.4197    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    3.2066   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    4.2759    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    3.2613    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    0.8596    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311    1.2335    4.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    1.9466    3.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119    0.1864    4.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -0.1513    2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -3.4203    3.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -3.9909    2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -4.1987    4.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325   -0.3587    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -1.3041   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612   -0.8012    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427   -0.4042   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2162   -0.2476    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0072    0.8747   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -2.8368   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4893   -2.4579    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -3.3107    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5881   -7.1908    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376   -7.3729   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -7.8649    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1780    2.9969   -2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3079    5.1931   -3.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    6.3169   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
 51 14  1  0  0  0  0
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 14 13  1  0  0  0  0
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  4  3  1  0  0  0  0
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  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
 22 24  1  0  0  0  0
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M  END

     RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
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    4.6748   -1.5045    2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4358   -1.2393    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1329    4.5191   -1.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2249    3.5100   -0.6567 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8238    2.2300   -0.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    2.3042    0.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9535    0.9853    2.4502 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4616    1.0824    3.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -0.2060    2.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7302   -1.4496    2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -2.2026    3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202100533D          

114116  0  0  0  0            999 V2000
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    4.6684    3.2066   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    4.2759    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6311    1.2335    4.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    1.9466    3.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8302   -0.1513    2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8890   -3.9909    2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9547   -7.8649    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464   -3.6803   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -4.8601   -4.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1780    2.9969   -2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    5.2484   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    5.1931   -3.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    6.3169   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031963

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])[C@@]2([H])O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O16/c1-8-9-10-11-12-13-14-15-16-17-18-44-34-27(42)26(41)29(20(3)46-34)51-35-28(43)32(30(21(4)47-35)48-22(5)37)52-36-33(50-24(7)39)31(49-23(6)38)25(40)19(2)45-36/h19-21,25-36,40-43H,8-18H2,1-7H3/t19-,20-,21-,25-,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-,36-/m0/s1

> <INCHI_KEY>
PNOWIUNLBMXYKN-VVELKMDFSA-N

> <FORMULA>
C36H62O16

> <MOLECULAR_WEIGHT>
750.876

> <EXACT_MASS>
750.403785916

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
78.37246627886532

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-4-{[(2S,3R,4R,5S,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-{[(2S,3R,4S,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.513470459999998

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.521395004797668

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.980190119215532

> <JCHEM_PKA_STRONGEST_BASIC>
-3.627691278833396

> <JCHEM_POLAR_SURFACE_AREA>
215.19999999999996

> <JCHEM_REFRACTIVITY>
179.00620000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-4-{[(2S,3R,4R,5S,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-{[(2S,3R,4S,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
    4.8931   -1.0215    4.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748   -1.5045    2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107   -0.7018    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358   -1.2393    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -1.1758   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -1.5292   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -1.4444   -2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   -1.6342   -3.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752   -0.6084   -4.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    0.8329   -4.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    1.8692   -5.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    3.2721   -4.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    3.5580   -3.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    4.6992   -3.0773 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1329    4.5191   -1.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    3.3940   -1.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6273    3.2894    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    3.5100   -0.6567 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8238    2.2300   -0.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    2.3042    0.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3298    2.2386    2.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    0.9853    2.4502 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4616    1.0824    3.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -0.2060    2.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7302   -1.4496    2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -2.2026    3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219   -3.5368    3.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -1.8496    4.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871   -0.1843    0.8432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4950   -1.2979    0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -1.5819   -0.5924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0896   -0.8212   -0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092   -1.0848   -0.0875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3409   -0.1690   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -2.5680   -0.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6677   -2.8391    0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -3.4531    0.1938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7943   -4.8382    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -5.7615    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -7.1347    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959   -5.5222    1.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -3.0911   -0.7162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5788   -3.4383   -2.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -3.5103   -2.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -3.8844   -4.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -3.2962   -2.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    1.1781    0.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3972    1.3477    1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    3.8820   -1.8572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9751    4.2766   -1.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    5.0283   -2.6829 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8566    6.2336   -1.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    0.0370    4.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -1.5929    5.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377   -1.1482    4.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -1.4111    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -2.5675    2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613   -0.7161    2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    0.3478    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -0.6481   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -2.2735    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -0.1661    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -1.8667    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443   -2.5420   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272   -0.8445   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -0.4868   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -2.2181   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -2.6397   -3.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -1.5959   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -0.7257   -5.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -0.8331   -4.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.9850   -3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    0.9988   -3.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    1.8637   -5.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877    1.6096   -5.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    4.0162   -5.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    3.3128   -3.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    5.5589   -3.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    2.4784   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    4.1900    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6684    3.2066   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    4.2759    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8890   -3.9909    2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -4.1987    4.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325   -0.3587    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -1.3041   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612   -0.8012    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427   -0.4042   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2162   -0.2476    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0072    0.8747   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -2.8368   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4893   -2.4579    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -3.3107    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5881   -7.1908    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376   -7.3729   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -7.8649    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464   -3.6803   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -4.8601   -4.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -3.1201   -4.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -3.9483   -5.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    1.2212   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    2.1856    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    2.9969   -2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    5.2484   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    5.1931   -3.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    6.3169   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.893  -1.022   4.375  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.675  -1.504   2.950  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.511  -0.702   1.954  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.436  -1.239   0.522  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.031  -1.176  -0.080  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.048  -1.529  -1.570  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.642  -1.444  -2.164  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.596  -1.634  -3.685  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.375  -0.608  -4.522  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.142   0.833  -4.074  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.674   1.869  -5.068  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.686   3.272  -4.455  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.393   3.558  -3.926  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.376   4.699  -3.077  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.133   4.519  -1.873  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.696   3.394  -1.098  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.627   3.289   0.107  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.225   3.510  -0.657  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.824   2.230  -0.140  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.221   2.304   0.827  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.330   2.239   2.146  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.954   0.985   2.450  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.462   1.082   3.886  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.001  -0.206   2.265  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.730  -1.450   2.402  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.450  -2.203   3.499  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.122  -3.537   3.386  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.221  -1.850   4.458  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.587  -0.184   0.843  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.495  -1.298   0.734  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.927  -1.582  -0.592  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.090  -0.821  -0.942  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.209  -1.085  -0.088  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.341  -0.169  -0.545  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.620  -2.568  -0.134  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.668  -2.839   0.807  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.406  -3.453   0.194  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.794  -4.838   0.002  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.013  -5.761   0.620  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.565  -7.135   0.393  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.996  -5.522   1.256  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.221  -3.091  -0.716  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.579  -3.438  -2.080  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.547  -3.510  -2.960  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.051  -3.884  -4.319  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.374  -3.296  -2.690  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.246   1.178   0.574  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.397   1.348   1.418  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.330   3.882  -1.857  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.975   4.277  -1.390  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.928   5.028  -2.683  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.857   6.234  -1.892  0.00  0.00           O+0
HETATM   53  H   UNK     0       4.633   0.037   4.475  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.268  -1.593   5.068  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.938  -1.148   4.676  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.611  -1.411   2.708  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.934  -2.567   2.886  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.561  -0.716   2.270  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.192   0.348   1.968  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.122  -0.648  -0.097  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.800  -2.273   0.497  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.623  -0.166   0.050  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.363  -1.867   0.448  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.444  -2.542  -1.710  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.727  -0.845  -2.089  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.178  -0.487  -1.898  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.018  -2.218  -1.700  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.953  -2.640  -3.938  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.544  -1.596  -3.994  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.080  -0.726  -5.572  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.447  -0.833  -4.474  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.641   0.985  -3.112  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.069   0.999  -3.919  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.029   1.864  -5.955  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.688   1.610  -5.393  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.937   4.016  -5.219  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.444   3.313  -3.665  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.808   5.559  -3.603  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.832   2.478  -1.681  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.566   4.190   0.728  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.393   2.420   0.727  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.668   3.207  -0.224  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.139   4.276   0.126  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.749   3.261   0.782  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.832   0.860   1.805  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.631   1.234   4.584  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.126   1.947   3.996  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.012   0.186   4.184  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.830  -0.151   2.981  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.201  -3.420   3.506  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.889  -3.991   2.419  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.745  -4.199   4.171  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.233  -0.359   0.133  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.149  -1.304  -1.311  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.961  -0.801   0.943  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.643  -0.404  -1.572  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.216  -0.248   0.106  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.007   0.875  -0.547  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.001  -2.837  -1.128  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.489  -2.458   0.454  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.150  -3.311   1.253  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.588  -7.191   0.774  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.538  -7.373  -0.673  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.955  -7.865   0.932  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.346  -3.680  -0.416  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.542  -4.860  -4.276  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.744  -3.120  -4.680  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.209  -3.948  -5.013  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.593   1.221  -0.464  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.820   2.186   1.160  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.178   2.997  -2.486  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.926   5.248  -1.269  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.308   5.193  -3.571  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.711   6.317  -1.423  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    3    1   56   57                                             
CONECT    3    4    2   58   59                                             
CONECT    4    3    5   60   61                                             
CONECT    5    4    6   62   63                                             
CONECT    6    5    7   64   65                                             
CONECT    7    6    8   66   67                                             
CONECT    8    7    9   68   69                                             
CONECT    9    8   10   70   71                                             
CONECT   10   11    9   72   73                                             
CONECT   11   12   10   74   75                                             
CONECT   12   13   11   76   77                                             
CONECT   13   14   12                                                       
CONECT   14   51   15   13   78                                             
CONECT   15   14   16                                                       
CONECT   16   15   18   17   79                                             
CONECT   17   16   80   81   82                                             
CONECT   18   16   49   19   83                                             
CONECT   19   20   18                                                       
CONECT   20   47   21   19   84                                             
CONECT   21   20   22                                                       
CONECT   22   21   24   23   85                                             
CONECT   23   22   86   87   88                                             
CONECT   24   29   22   25   89                                             
CONECT   25   26   24                                                       
CONECT   26   25   28   27                                                  
CONECT   27   26   90   91   92                                             
CONECT   28   26                                                            
CONECT   29   24   47   30   93                                             
CONECT   30   29   31                                                       
CONECT   31   42   32   30   94                                             
CONECT   32   31   33                                                       
CONECT   33   32   35   34   95                                             
CONECT   34   33   96   97   98                                             
CONECT   35   37   33   36   99                                             
CONECT   36   35  100                                                       
CONECT   37   38   35   42  101                                             
CONECT   38   39   37                                                       
CONECT   39   38   41   40                                                  
CONECT   40   39  102  103  104                                             
CONECT   41   39                                                            
CONECT   42   37   31   43  105                                             
CONECT   43   44   42                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44  106  107  108                                             
CONECT   46   44                                                            
CONECT   47   29   20   48  109                                             
CONECT   48   47  110                                                       
CONECT   49   50   18   51  111                                             
CONECT   50   49  112                                                       
CONECT   51   14   49   52  113                                             
CONECT   52   51  114                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66    7                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   12                                                            
CONECT   78   14                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   17                                                            
CONECT   82   17                                                            
CONECT   83   18                                                            
CONECT   84   20                                                            
CONECT   85   22                                                            
CONECT   86   23                                                            
CONECT   87   23                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   27                                                            
CONECT   91   27                                                            
CONECT   92   27                                                            
CONECT   93   29                                                            
CONECT   94   31                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   40                                                            
CONECT  103   40                                                            
CONECT  104   40                                                            
CONECT  105   42                                                            
CONECT  106   45                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  232    0
END

RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
    4.8931   -1.0215    4.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748   -1.5045    2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107   -0.7018    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358   -1.2393    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -1.1758   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -1.5292   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -1.4444   -2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   -1.6342   -3.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752   -0.6084   -4.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6741    1.8692   -5.0681 C   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

C₃₆H₆₂O₁₆

Average Mass

750.8760 Da

Monoisotopic Mass

750.40379 Da

IUPAC Name

(2S,3S,4S,5R,6S)-4-{[(2S,3R,4R,5S,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-{[(2S,3R,4S,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-3-yl acetate

Traditional Name

(2S,3S,4S,5R,6S)-4-{[(2S,3R,4R,5S,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-{[(2S,3R,4S,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])[C@@]2([H])O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C36H62O16/c1-8-9-10-11-12-13-14-15-16-17-18-44-34-27(42)26(41)29(20(3)46-34)51-35-28(43)32(30(21(4)47-35)48-22(5)37)52-36-33(50-24(7)39)31(49-23(6)38)25(40)19(2)45-36/h19-21,25-36,40-43H,8-18H2,1-7H3/t19-,20-,21-,25-,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-,36-/m0/s1

InChI Key

PNOWIUNLBMXYKN-VVELKMDFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cleistopholis glauca	LOTUS Database	35616633
Cleistopholis patens	JEOL database	Hu, J. -F., et al, J. Nat. Prod. 69, 585 (2006)

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
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Oxane
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	3.47	ALOGPS
logP	3.51	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	215.2 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	179.01 m³·mol⁻¹	ChemAxon
Polarizability	78.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9811042

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11636299

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hu, J. -F., et al. (2006). Hu, J. -F., et al, J. Nat. Prod. 69, 585 (2006). J. Nat. Prod..

Showing NP-Card for cleistrioside 6 (NP0031963)

MOL for NP0031963 (cleistrioside 6)

3D MOL for NP0031963 (cleistrioside 6)

3D SDF for NP0031963 (cleistrioside 6)

3D-SDF for NP0031963 (cleistrioside 6)

PDB for NP0031963 (cleistrioside 6)

3D PDB for NP0031963 (cleistrioside 6)

SMILES for NP0031963 (cleistrioside 6)

INCHI for NP0031963 (cleistrioside 6)

Structure for NP0031963 (cleistrioside 6)

3D Structure for NP0031963 (cleistrioside 6)