NP-MRD: Showing NP-Card for wuweizidilactone N (NP0042858)

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Record Information

Version

2.0

Created at

2021-06-21 00:25:09 UTC

Updated at

2021-06-30 00:18:12 UTC

NP-MRD ID

NP0042858

Secondary Accession Numbers

None

Natural Product Identification

Common Name

wuweizidilactone N

Provided By

JEOL Database JEOL Logo

Description

Wuweizidilactone N belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. wuweizidilactone N is found in Schisandra chinensis. wuweizidilactone N was first documented in 2014 (Shi. Y.-M., et al.). Based on a literature review very few articles have been published on Wuweizidilactone N.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102253D          

 73 80  0  0  0  0            999 V2000
   -3.1281   -0.2595    4.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.8081    4.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -2.0286    4.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -2.0949    4.6952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9787   -2.3910    3.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7526   -1.3633    2.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -0.9237    1.8836 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3040    0.5102    2.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6454    0.9160    2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    1.4921    1.7203 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2856    1.4176    0.1607 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6078    1.7927   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    2.4587   -0.3546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2900    2.8313   -1.8466 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6296    3.2109   -2.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    4.5463   -2.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6640   -0.2404   -3.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.2747   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301   -1.3295   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.1046   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -0.3122    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -2.8597   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2266   -3.8571    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -1.6367    2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 18  1  0  0  0  0
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 23 59  1  0  0  0  0
  9 45  1  0  0  0  0
M  END

     RDKit          3D

 73 80  0  0  0  0  0  0  0  0999 V2000
   -3.1281   -0.2595    4.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.8081    4.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 14  1  0
 24 60  1  6
 26 25  1  0
 11 12  1  6
 13 14  1  0
 21 22  1  6
 25 24  1  0
 21 23  1  0
  7 28  1  0
 16 17  2  0
 28 29  1  6
  5 43  1  6
 14 15  1  6
  8  9  1  0
 33 70  1  1
 10 46  1  0
 10 47  1  0
  8 44  1  1
 26 63  1  0
 26 64  1  0
 13 49  1  0
 13 50  1  0
 25 61  1  0
 25 62  1  0
 30 66  1  6
 31 67  1  0
 31 68  1  0
 18 51  1  0
 18 52  1  0
  3 41  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 12 48  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
  9 45  1  0
M  END


  Mrv1652306212102253D          

 73 80  0  0  0  0            999 V2000
   -3.1281   -0.2595    4.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.8081    4.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -2.0286    4.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -2.0949    4.6952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9787   -2.3910    3.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7526   -1.3633    2.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -0.9237    1.8836 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3040    0.5102    2.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6454    0.9160    2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    1.4921    1.7203 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2856    1.4176    0.1607 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6078    1.7927   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    2.4587   -0.3546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2900    2.8313   -1.8466 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6296    3.2109   -2.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    4.5463   -2.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307    5.1037   -2.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    5.2248   -2.2116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5548    4.0699   -2.1275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2007    3.8601   -3.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    2.4458   -3.5109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5665    2.1225   -5.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    2.1205   -2.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    1.8007   -2.8779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3793    0.3620   -2.4086 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8855   -0.2531   -1.8073 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9749   -0.0468   -0.2890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9628   -0.9702    0.3837 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2232   -1.0980   -0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -2.2944   -0.0597 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9489   -3.0633    1.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0372   -2.0125    2.2887 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4936   -2.4484    3.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9963   -3.7915    4.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -0.7935    5.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -0.0013    5.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    1.1830    5.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    0.1056    5.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.0196    4.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    0.5720    3.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861   -2.8615    4.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -2.8328    5.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -3.3312    2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    0.5682    3.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    1.1764    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    1.3000    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    2.5070    2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    1.9833   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    2.1520   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    3.3900    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617    5.9188   -3.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    5.7450   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    4.2498   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    2.6682   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    1.0523   -5.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    2.4397   -5.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    2.3014   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    2.7657   -3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    1.0794   -2.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    1.7568   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -0.2404   -3.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.2747   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301   -1.3295   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.1046   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -0.3122    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -2.8597   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -3.5309    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266   -3.8571    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -1.6367    2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -1.6862    4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900   -3.7987    4.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -4.6197    3.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144   -3.9914    5.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 11  1  0  0  0  0
  7  6  1  1  0  0  0
 11 27  1  0  0  0  0
 27 65  1  1  0  0  0
 10  8  1  0  0  0  0
 19 53  1  1  0  0  0
 32 33  1  0  0  0  0
 27 26  1  0  0  0  0
  6  5  1  0  0  0  0
  5 33  1  0  0  0  0
  4 35  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32  7  1  0  0  0  0
 24 14  1  0  0  0  0
 35 36  1  0  0  0  0
 36  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 27 28  1  0  0  0  0
  2  1  1  0  0  0  0
 11 13  1  0  0  0  0
 36 37  2  0  0  0  0
  5  4  1  0  0  0  0
  7  8  1  0  0  0  0
 33 34  1  0  0  0  0
 19 20  1  0  0  0  0
  4 42  1  1  0  0  0
 20 21  1  0  0  0  0
 32 69  1  1  0  0  0
 21 24  1  0  0  0  0
 30 29  1  0  0  0  0
 19 14  1  0  0  0  0
 24 60  1  6  0  0  0
 26 25  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  1  0  0  0  0
 21 22  1  6  0  0  0
 25 24  1  0  0  0  0
 21 23  1  0  0  0  0
  7 28  1  0  0  0  0
 16 17  2  0  0  0  0
 28 29  1  6  0  0  0
  5 43  1  6  0  0  0
 14 15  1  6  0  0  0
  8  9  1  0  0  0  0
 33 70  1  1  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  8 44  1  1  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 30 66  1  6  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
  3 41  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 12 48  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
  9 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]2(O[H])C([H])([H])[C@]34OC(=O)C([H])([H])[C@@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]23O[C@@]2([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]132)[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O9/c1-12-7-15(33-23(12)31)22-13(2)14-8-20-28(35-20)17-6-5-16-24(3,4)34-19-9-21(30)36-26(16,19)11-25(17,32)10-18(29)27(14,28)37-22/h7,13-20,22,29,32H,5-6,8-11H2,1-4H3/t13-,14+,15-,16-,17+,18-,19+,20-,22-,25-,26+,27+,28-/m0/s1

> <INCHI_KEY>
ZSLJHDPJYGNBCL-ZHEINRKTSA-N

> <FORMULA>
C28H36O9

> <MOLECULAR_WEIGHT>
516.587

> <EXACT_MASS>
516.235932739

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.097340764270996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0^{2,4}.0^{2,10}.0^{6,10}.0^{15,19}.0^{15,22}]tetracosan-17-one

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
0.912926442333333

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.689055600069299

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.33253745745671

> <JCHEM_PKA_STRONGEST_BASIC>
-3.121442502643964

> <JCHEM_POLAR_SURFACE_AREA>
124.05000000000001

> <JCHEM_REFRACTIVITY>
125.88870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0^{2,4}.0^{2,10}.0^{6,10}.0^{15,19}.0^{15,22}]tetracosan-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 80  0  0  0  0  0  0  0  0999 V2000
   -3.1281   -0.2595    4.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.8081    4.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -2.0286    4.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -2.0949    4.6952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9787   -2.3910    3.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7526   -1.3633    2.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -0.9237    1.8836 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3040    0.5102    2.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6454    0.9160    2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    1.4921    1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    1.4176    0.1607 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6078    1.7927   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    2.4587   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    2.8313   -1.8466 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6296    3.2109   -2.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    4.5463   -2.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4054    5.2248   -2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    4.0699   -2.1275 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5665    2.1225   -5.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    2.1205   -2.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    1.8007   -2.8779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3793    0.3620   -2.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -0.2531   -1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -0.0468   -0.2890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9628   -0.9702    0.3837 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2232   -1.0980   -0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -2.2944   -0.0597 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9489   -3.0633    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -2.0125    2.2887 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4936   -2.4484    3.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9963   -3.7915    4.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -0.7935    5.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -0.0013    5.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    1.1830    5.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    0.1056    5.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1539    0.5720    3.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861   -2.8615    4.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -2.8328    5.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -3.3312    2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    0.5682    3.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    1.1764    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    1.3000    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6121    1.9833   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    2.1520   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    3.3900    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617    5.9188   -3.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    5.7450   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    4.2498   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    2.6682   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    1.0523   -5.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    2.4397   -5.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    2.3014   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    2.7657   -3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    1.0794   -2.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    1.7568   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -0.2404   -3.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.2747   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301   -1.3295   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.1046   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -0.3122    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -2.8597   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -3.5309    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266   -3.8571    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -1.6367    2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -1.6862    4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900   -3.7987    4.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -4.6197    3.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144   -3.9914    5.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 18  1  0
 18 19  1  0
 10 11  1  0
  7  6  1  1
 11 27  1  0
 27 65  1  1
 10  8  1  0
 19 53  1  1
 32 33  1  0
 27 26  1  0
  6  5  1  0
  5 33  1  0
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 28 30  1  0
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 32  7  1  0
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 36  2  1  0
  2  3  2  0
  3  4  1  0
 27 28  1  0
  2  1  1  0
 11 13  1  0
 36 37  2  0
  5  4  1  0
  7  8  1  0
 33 34  1  0
 19 20  1  0
  4 42  1  1
 20 21  1  0
 32 69  1  1
 21 24  1  0
 30 29  1  0
 19 14  1  0
 24 60  1  6
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 11 12  1  6
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 21 22  1  6
 25 24  1  0
 21 23  1  0
  7 28  1  0
 16 17  2  0
 28 29  1  6
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 14 15  1  6
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 33 70  1  1
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  8 44  1  1
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 23 59  1  0
  9 45  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.128  -0.260   4.605  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.761  -0.808   4.713  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.293  -2.029   4.460  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.171  -2.095   4.695  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.979  -2.391   3.416  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.753  -1.363   2.418  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.028  -0.924   1.884  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.304   0.510   2.367  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.645   0.916   2.093  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.304   1.492   1.720  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.286   1.418   0.161  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.608   1.793  -0.246  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.260   2.459  -0.355  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.290   2.831  -1.847  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.630   3.211  -2.219  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.706   4.546  -2.484  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.731   5.104  -2.842  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.405   5.225  -2.212  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.555   4.070  -2.127  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.201   3.860  -3.390  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.442   2.446  -3.511  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.567   2.123  -5.001  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.766   2.120  -2.808  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.190   1.801  -2.878  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.379   0.362  -2.409  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.886  -0.253  -1.807  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.975  -0.047  -0.289  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.963  -0.970   0.384  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.223  -1.098  -0.312  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.489  -2.294  -0.060  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.949  -3.063   1.145  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.037  -2.013   2.289  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.494  -2.448   3.638  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.996  -3.792   4.143  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.491  -0.794   5.202  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.615  -0.001   5.146  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.653   1.183   5.425  0.00  0.00           O+0
HETATM   38  H   UNK     0      -3.474   0.106   5.577  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.836  -1.020   4.259  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.154   0.572   3.893  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.886  -2.861   4.112  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.394  -2.833   5.473  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.619  -3.331   2.979  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.178   0.568   3.454  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.667   1.176   1.144  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.297   1.300   2.110  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.593   2.507   2.025  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.612   1.983  -1.205  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.753   2.152  -0.066  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.464   3.390   0.194  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.162   5.919  -3.019  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.491   5.745  -1.253  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.343   4.250  -1.388  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.405   2.668  -5.448  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.718   1.052  -5.172  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.671   2.440  -5.547  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.710   2.301  -1.729  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.569   2.766  -3.184  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.066   1.079  -2.966  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.578   1.757  -3.666  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.664  -0.240  -3.281  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.210   0.275  -1.700  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.830  -1.329  -2.010  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.787   0.105  -2.318  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.010  -0.312   0.121  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.068  -2.860  -0.872  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.923  -3.531   0.971  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.227  -3.857   1.357  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.065  -1.637   2.353  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.786  -1.686   4.373  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.090  -3.799   4.191  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.681  -4.620   3.501  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.614  -3.991   5.149  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2   36    3    1                                                  
CONECT    3    2    4   41                                                  
CONECT    4   35    3    5   42                                             
CONECT    5    6   33    4   43                                             
CONECT    6    7    5                                                       
CONECT    7    6   32    8   28                                             
CONECT    8   10    7    9   44                                             
CONECT    9    8   45                                                       
CONECT   10   11    8   46   47                                             
CONECT   11   10   27   13   12                                             
CONECT   12   11   48                                                       
CONECT   13   11   14   49   50                                             
CONECT   14   24   19   13   15                                             
CONECT   15   16   14                                                       
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   51   52                                             
CONECT   19   18   53   20   14                                             
CONECT   20   19   21                                                       
CONECT   21   20   24   22   23                                             
CONECT   22   21   54   55   56                                             
CONECT   23   21   57   58   59                                             
CONECT   24   14   21   60   25                                             
CONECT   25   26   24   61   62                                             
CONECT   26   27   25   63   64                                             
CONECT   27   11   65   26   28                                             
CONECT   28   30   27    7   29                                             
CONECT   29   30   28                                                       
CONECT   30   28   31   29   66                                             
CONECT   31   30   32   67   68                                             
CONECT   32   33   31    7   69                                             
CONECT   33   32    5   34   70                                             
CONECT   34   33   71   72   73                                             
CONECT   35    4   36                                                       
CONECT   36   35    2   37                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  160    0
END

RDKit          3D

73 80  0  0  0  0  0  0  0  0999 V2000
   -3.1281   -0.2595    4.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.8081    4.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -2.0286    4.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -2.0949    4.6952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9787   -2.3910    3.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7526   -1.3633    2.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -0.9237    1.8836 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3040    0.5102    2.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6454    0.9160    2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    1.4921    1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    1.4176    0.1607 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6078    1.7927   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    2.4587   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    2.8313   -1.8466 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6296    3.2109   -2.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    4.5463   -2.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307    5.1037   -2.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    5.2248   -2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    4.0699   -2.1275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2007    3.8601   -3.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    2.4458   -3.5109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5665    2.1225   -5.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    2.1205   -2.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    1.8007   -2.8779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3793    0.3620   -2.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -0.2531   -1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -0.0468   -0.2890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9628   -0.9702    0.3837 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2232   -1.0980   -0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -2.2944   -0.0597 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9489   -3.0633    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -2.0125    2.2887 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4936   -2.4484    3.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9963   -3.7915    4.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -0.7935    5.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -0.0013    5.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    1.1830    5.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    0.1056    5.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.0196    4.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    0.5720    3.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861   -2.8615    4.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -2.8328    5.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -3.3312    2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    0.5682    3.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    1.1764    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    1.3000    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    2.5070    2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    1.9833   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    2.1520   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    3.3900    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617    5.9188   -3.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    5.7450   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    4.2498   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    2.6682   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    1.0523   -5.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    2.4397   -5.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    2.3014   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    2.7657   -3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    1.0794   -2.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    1.7568   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -0.2404   -3.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.2747   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301   -1.3295   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.1046   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -0.3122    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -2.8597   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -3.5309    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266   -3.8571    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -1.6367    2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -1.6862    4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900   -3.7987    4.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -4.6197    3.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144   -3.9914    5.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 18  1  0
 18 19  1  0
 10 11  1  0
  7  6  1  1
 11 27  1  0
 27 65  1  1
 10  8  1  0
 19 53  1  1
 32 33  1  0
 27 26  1  0
  6  5  1  0
  5 33  1  0
  4 35  1  0
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 31 32  1  0
 32  7  1  0
 24 14  1  0
 35 36  1  0
 36  2  1  0
  2  3  2  0
  3  4  1  0
 27 28  1  0
  2  1  1  0
 11 13  1  0
 36 37  2  0
  5  4  1  0
  7  8  1  0
 33 34  1  0
 19 20  1  0
  4 42  1  1
 20 21  1  0
 32 69  1  1
 21 24  1  0
 30 29  1  0
 19 14  1  0
 24 60  1  6
 26 25  1  0
 11 12  1  6
 13 14  1  0
 21 22  1  6
 25 24  1  0
 21 23  1  0
  7 28  1  0
 16 17  2  0
 28 29  1  6
  5 43  1  6
 14 15  1  6
  8  9  1  0
 33 70  1  1
 10 46  1  0
 10 47  1  0
  8 44  1  1
 26 63  1  0
 26 64  1  0
 13 49  1  0
 13 50  1  0
 25 61  1  0
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 30 66  1  6
 31 67  1  0
 31 68  1  0
 18 51  1  0
 18 52  1  0
  3 41  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 12 48  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
  9 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₉

Average Mass

516.5870 Da

Monoisotopic Mass

516.23593 Da

IUPAC Name

(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0^{2,4}.0^{2,10}.0^{6,10}.0^{15,19}.0^{15,22}]tetracosan-17-one

Traditional Name

(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0^{2,4}.0^{2,10}.0^{6,10}.0^{15,19}.0^{15,22}]tetracosan-17-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]2(O[H])C([H])([H])[C@]34OC(=O)C([H])([H])[C@@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]23O[C@@]2([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]132)[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H36O9/c1-12-7-15(33-23(12)31)22-13(2)14-8-20-28(35-20)17-6-5-16-24(3,4)34-19-9-21(30)36-26(16,19)11-25(17,32)10-18(29)27(14,28)37-22/h7,13-20,22,29,32H,5-6,8-11H2,1-4H3/t13-,14+,15-,16-,17+,18-,19+,20-,22-,25-,26+,27+,28-/m0/s1

InChI Key

ZSLJHDPJYGNBCL-ZHEINRKTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Schisandra chinensis	JEOL database	Shi. Y.-M., et al. J. Tetrahedron 70, 859 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Furofuran
2-furanone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Pyran
Cyclic alcohol
Dihydrofuran
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	1.92	ALOGPS
logP	0.91	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.33	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.05 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	125.89 m³·mol⁻¹	ChemAxon
Polarizability	53.1 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102126283

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shi. Y.-M., et al. (2014). Shi. Y.-M., et al. J. Tetrahedron 70, 859 (2014). J. Tetrahedron.

Showing NP-Card for wuweizidilactone N (NP0042858)

MOL for NP0042858 (wuweizidilactone N)

3D MOL for NP0042858 (wuweizidilactone N)

3D SDF for NP0042858 (wuweizidilactone N)

3D-SDF for NP0042858 (wuweizidilactone N)

PDB for NP0042858 (wuweizidilactone N)

3D PDB for NP0042858 (wuweizidilactone N)

SMILES for NP0042858 (wuweizidilactone N)

INCHI for NP0042858 (wuweizidilactone N)

Structure for NP0042858 (wuweizidilactone N)

3D Structure for NP0042858 (wuweizidilactone N)