NP-MRD: Showing NP-Card for wuweizidilactone P (NP0042860)

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Record Information

Version

2.0

Created at

2021-06-21 00:25:14 UTC

Updated at

2021-06-30 00:18:12 UTC

NP-MRD ID

NP0042860

Secondary Accession Numbers

None

Natural Product Identification

Common Name

wuweizidilactone P

Provided By

JEOL Database JEOL Logo

Description

Wuweizidilactone P belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. wuweizidilactone P is found in Schisandra chinensis. wuweizidilactone P was first documented in 2014 (Shi. Y.-M., et al.). Based on a literature review very few articles have been published on Wuweizidilactone P.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102253D          

 72 79  0  0  0  0            999 V2000
   -0.1692    4.5195    1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    3.4468    1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    3.0328    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    1.9089    0.0444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4318    2.2791   -0.7800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3567    1.0719   -0.9577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5327    1.4111   -1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799   -0.1633   -1.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0985   -0.1214   -2.9125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9290   -1.0651   -2.9504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1654   -2.3112   -2.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -1.2979   -1.5517 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9191   -3.9652   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187   -3.5296    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1105   -5.2887    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 55  1  0  0  0  0
M  END

     RDKit          3D

 72 79  0  0  0  0  0  0  0  0999 V2000
   -0.1692    4.5195    1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    3.4468    1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    3.0328    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  2  0
 34 12  1  0
 14 15  1  0
 12 11  1  1
 10 11  1  0
  4 35  1  0
  6 45  1  1
 31 71  1  0
 31 72  1  0
 14 54  1  6
 28 68  1  0
 28 69  1  0
 16 56  1  0
 16 57  1  0
 10 52  1  6
  9 50  1  0
  9 51  1  0
 23 66  1  0
 23 67  1  0
  5 43  1  0
  5 44  1  0
  3 42  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 30 70  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 15 55  1  0
M  END


  Mrv1652306212102253D          

 72 79  0  0  0  0            999 V2000
   -0.1692    4.5195    1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    3.4468    1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    3.0328    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    1.9089    0.0444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4318    2.2791   -0.7800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3567    1.0719   -0.9577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5327    1.4111   -1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799   -0.1633   -1.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0985   -0.1214   -2.9125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9290   -1.0651   -2.9504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1654   -2.3112   -2.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -1.2979   -1.5517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0952   -1.7449   -1.0468 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7148   -2.5143   -2.1075 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1995   -3.8197   -2.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063   -2.5916   -1.7584 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6219   -3.7820   -0.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1277   -3.8282   -0.5468 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7634   -2.4704   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -4.5200   -1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -4.6486    0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -4.3408    1.4233 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5717   -5.5586    2.1737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5038   -6.0998    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -7.2029    1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -5.1733    0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -3.9761    0.4561 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0523   -2.8302    1.0148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2906   -2.4924    0.3118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0450   -3.6882    0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -1.6369    1.3049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4213   -1.1277    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -1.2086    1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -0.3995   -0.6404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5009    0.8041   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309    1.6997    1.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    2.5914    2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294    2.6652    3.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    5.2662    2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738    5.0312    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    4.1089    2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    3.4485   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248    2.6452   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906    3.0886   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    0.8346    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1983    1.7283   -2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917    0.5451   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1275    2.2263   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331   -1.0418   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -0.4413   -3.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    0.8782   -3.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.0043   -3.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626   -0.8212   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -1.9782   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -3.7210   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -2.6809   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -1.6392   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -4.6816   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -1.8407   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625   -2.6086    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -1.9202    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951   -4.6250   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -5.5368   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191   -3.9652   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187   -3.5296    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -6.2983    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -5.2887    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -3.1223    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578   -1.9187    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063   -4.3230   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -2.2356    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -0.7647    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  6  0  0  0
 26 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 31 29  1  0  0  0  0
 34 35  1  1  0  0  0
 29 13  1  0  0  0  0
 13 53  1  1  0  0  0
 31 32  1  0  0  0  0
 22 65  1  1  0  0  0
  8  6  1  0  0  0  0
 13 14  1  0  0  0  0
  5  6  1  0  0  0  0
  4 36  1  1  0  0  0
 12 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8 34  1  0  0  0  0
 17 27  1  0  0  0  0
 36 37  1  0  0  0  0
 37  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 29 28  1  0  0  0  0
 37 38  2  0  0  0  0
  5  4  1  0  0  0  0
 34 32  1  0  0  0  0
  6  7  1  0  0  0  0
 22 21  1  0  0  0  0
  8 49  1  6  0  0  0
 21 18  1  0  0  0  0
 17 58  1  6  0  0  0
 18 17  1  0  0  0  0
 29 30  1  6  0  0  0
 22 27  1  0  0  0  0
 18 19  1  1  0  0  0
 14 16  1  0  0  0  0
 18 20  1  0  0  0  0
 28 27  1  0  0  0  0
 24 25  2  0  0  0  0
 16 17  1  0  0  0  0
 32 33  2  0  0  0  0
 34 12  1  0  0  0  0
 14 15  1  0  0  0  0
 12 11  1  1  0  0  0
 10 11  1  0  0  0  0
  4 35  1  0  0  0  0
  6 45  1  1  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 14 54  1  6  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 10 52  1  6  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  3 42  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
 30 70  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 15 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042860

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])C(O[C@]3([H])C([H])([H])C(=O)O[C@]23C([H])([H])[C@@]2(O[H])C([H])([H])C(=O)[C@]34O[C@]5(OC(=O)C(=C5[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@]3([H])O[C@]43[C@]12[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O10/c1-12-8-25(9-13(2)22(32)37-25)38-27-14(12)5-19-28(27,35-19)21-15(29)6-16-23(3,4)34-18-7-20(31)36-26(16,18)11-24(21,33)10-17(27)30/h9,12,14-16,18-19,21,29,33H,5-8,10-11H2,1-4H3/t12-,14-,15-,16+,18-,19+,21-,24+,25-,26-,27-,28-/m1/s1

> <INCHI_KEY>
SZVZGEKLDKWDHV-FASHTHSVSA-N

> <FORMULA>
C28H34O10

> <MOLECULAR_WEIGHT>
530.57

> <EXACT_MASS>
530.215197295

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
53.70370985665541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,2'S,4'S,6'R,7'R,11'S,14'R,16'R,20'R,23'S,25'R)-14',25'-dihydroxy-4,7',22',22'-tetramethyl-5H-3',10',17',21'-tetraoxaspiro[furan-2,9'-heptacyclo[12.11.0.0^{2,4}.0^{2,11}.0^{6,11}.0^{16,20}.0^{16,23}]pentacosane]-5,12',18'-trione

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.1580806073333305

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.7253054151277

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.203998650531375

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9133921783422547

> <JCHEM_POLAR_SURFACE_AREA>
141.12

> <JCHEM_REFRACTIVITY>
126.55789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,2'S,4'S,6'R,7'R,11'S,14'R,16'R,20'R,23'S,25'R)-14',25'-dihydroxy-4,7',22',22'-tetramethyl-3',10',17',21'-tetraoxaspiro[furan-2,9'-heptacyclo[12.11.0.0^{2,4}.0^{2,11}.0^{6,11}.0^{16,20}.0^{16,23}]pentacosane]-5,12',18'-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 79  0  0  0  0  0  0  0  0999 V2000
   -0.1692    4.5195    1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    3.4468    1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    3.0328    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    1.9089    0.0444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4318    2.2791   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567    1.0719   -0.9577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5327    1.4111   -1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799   -0.1633   -1.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0985   -0.1214   -2.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -1.0651   -2.9504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1654   -2.3112   -2.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -1.2979   -1.5517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0952   -1.7449   -1.0468 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7148   -2.5143   -2.1075 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1995   -3.8197   -2.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063   -2.5916   -1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -3.7820   -0.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1277   -3.8282   -0.5468 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7634   -2.4704   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -4.5200   -1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -4.6486    0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -4.3408    1.4233 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5717   -5.5586    2.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -6.0998    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -7.2029    1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -5.1733    0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -3.9761    0.4561 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0523   -2.8302    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -2.4924    0.3118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0450   -3.6882    0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -1.6369    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -1.1277    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -1.2086    1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -0.3995   -0.6404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5009    0.8041   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309    1.6997    1.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    2.5914    2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294    2.6652    3.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    5.2662    2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738    5.0312    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7580    3.4485   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248    2.6452   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906    3.0886   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    0.8346    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1275    2.2263   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331   -1.0418   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -0.4413   -3.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    0.8782   -3.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.0043   -3.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626   -0.8212   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -1.9782   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -3.7210   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -2.6809   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -1.6392   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -4.6816   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -1.8407   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625   -2.6086    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -1.9202    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951   -4.6250   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -5.5368   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191   -3.9652   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187   -3.5296    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -6.2983    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -5.2887    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -3.1223    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578   -1.9187    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063   -4.3230   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -2.2356    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -0.7647    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  6
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 23 22  1  0
 31 29  1  0
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 17 27  1  0
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  2  3  2  0
  4  3  1  0
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  2  1  1  0
 29 28  1  0
 37 38  2  0
  5  4  1  0
 34 32  1  0
  6  7  1  0
 22 21  1  0
  8 49  1  6
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 14 16  1  0
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 24 25  2  0
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 15 55  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      -0.169   4.519   1.873  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.032   3.447   1.337  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.233   3.033   0.089  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.198   1.909   0.044  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.432   2.279  -0.780  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.357   1.072  -0.958  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.533   1.411  -1.873  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.580  -0.163  -1.433  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.099  -0.121  -2.913  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.929  -1.065  -2.950  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.165  -2.311  -2.297  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.453  -1.298  -1.552  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.095  -1.745  -1.047  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.715  -2.514  -2.107  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.200  -3.820  -2.326  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.206  -2.592  -1.758  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.622  -3.782  -0.892  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.128  -3.828  -0.547  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.763  -2.470  -0.218  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.949  -4.520  -1.637  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.192  -4.649   0.634  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.037  -4.341   1.423  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.572  -5.559   2.174  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.504  -6.100   1.284  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.993  -7.203   1.393  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.117  -5.173   0.364  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.914  -3.976   0.456  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.052  -2.830   1.015  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.291  -2.492   0.312  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.045  -3.688   0.123  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.124  -1.637   1.305  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.421  -1.128   0.699  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.496  -1.209   1.293  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.267  -0.400  -0.640  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.501   0.804  -0.515  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.531   1.700   1.410  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.862   2.591   2.188  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.929   2.665   3.401  0.00  0.00           O+0
HETATM   39  H   UNK     0      -0.769   5.266   2.403  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.374   5.031   1.072  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.568   4.109   2.570  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.758   3.449  -0.787  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.125   2.645  -1.768  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.991   3.089  -0.292  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.779   0.835   0.028  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.198   1.728  -2.866  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.192   0.545  -1.995  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.128   2.226  -1.447  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.233  -1.042  -1.324  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.890  -0.441  -3.597  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.764   0.878  -3.207  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.275  -1.004  -3.802  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.463  -0.821  -0.838  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.650  -1.978  -3.061  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.755  -3.721  -2.529  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.757  -2.681  -2.705  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.526  -1.639  -1.321  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.415  -4.682  -1.492  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.862  -1.841  -1.108  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.763  -2.609   0.211  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.183  -1.920   0.530  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.995  -4.625  -1.328  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.582  -5.537  -1.818  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.919  -3.965  -2.579  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.319  -3.530   2.104  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.364  -6.298   2.311  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.111  -5.289   3.128  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.796  -3.122   2.044  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.658  -1.919   1.102  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.506  -4.323  -0.398  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.393  -2.236   2.184  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.555  -0.765   1.647  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2   37    3    1                                                  
CONECT    3    2    4   42                                                  
CONECT    4   36    3    5   35                                             
CONECT    5    6    4   43   44                                             
CONECT    6    8    5    7   45                                             
CONECT    7    6   46   47   48                                             
CONECT    8    6    9   34   49                                             
CONECT    9   10    8   50   51                                             
CONECT   10   12    9   11   52                                             
CONECT   11   12   10                                                       
CONECT   12   10   13   34   11                                             
CONECT   13   29   53   14   12                                             
CONECT   14   13   16   15   54                                             
CONECT   15   14   55                                                       
CONECT   16   14   17   56   57                                             
CONECT   17   27   58   18   16                                             
CONECT   18   21   17   19   20                                             
CONECT   19   18   59   60   61                                             
CONECT   20   18   62   63   64                                             
CONECT   21   22   18                                                       
CONECT   22   23   65   21   27                                             
CONECT   23   24   22   66   67                                             
CONECT   24   26   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27   24                                                       
CONECT   27   26   17   22   28                                             
CONECT   28   29   27   68   69                                             
CONECT   29   31   13   28   30                                             
CONECT   30   29   70                                                       
CONECT   31   29   32   71   72                                             
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   35    8   32   12                                             
CONECT   35   34    4                                                       
CONECT   36    4   37                                                       
CONECT   37   36    2   38                                                  
CONECT   38   37                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  158    0
END

RDKit          3D

72 79  0  0  0  0  0  0  0  0999 V2000
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   -1.0317    3.4468    1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    3.0328    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    1.9089    0.0444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4318    2.2791   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567    1.0719   -0.9577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5327    1.4111   -1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799   -0.1633   -1.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0985   -0.1214   -2.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -1.0651   -2.9504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1654   -2.3112   -2.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -1.2979   -1.5517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0952   -1.7449   -1.0468 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7148   -2.5143   -2.1075 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1995   -3.8197   -2.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063   -2.5916   -1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -3.7820   -0.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1277   -3.8282   -0.5468 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7634   -2.4704   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5717   -5.5586    2.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -6.0998    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9135   -3.9761    0.4561 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0523   -2.8302    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -2.4924    0.3118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0450   -3.6882    0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -1.6369    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -1.1277    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -1.2086    1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -0.3995   -0.6404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5009    0.8041   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309    1.6997    1.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9294    2.6652    3.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    5.2662    2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738    5.0312    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    4.1089    2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    3.4485   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1917    0.5451   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1275    2.2263   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331   -1.0418   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -0.4413   -3.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4626   -0.8212   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -1.9782   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -3.7210   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -2.6809   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -1.6392   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -4.6816   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -1.8407   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625   -2.6086    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -1.9202    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951   -4.6250   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -5.5368   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191   -3.9652   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187   -3.5296    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -6.2983    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -5.2887    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -3.1223    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578   -1.9187    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063   -4.3230   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -2.2356    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -0.7647    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  6
 26 24  1  0
 24 23  1  0
 23 22  1  0
 31 29  1  0
 34 35  1  1
 29 13  1  0
 13 53  1  1
 31 32  1  0
 22 65  1  1
  8  6  1  0
 13 14  1  0
  5  6  1  0
  4 36  1  1
 12 10  1  0
 10  9  1  0
  9  8  1  0
  8 34  1  0
 17 27  1  0
 36 37  1  0
 37  2  1  0
  2  3  2  0
  4  3  1  0
 13 12  1  0
  2  1  1  0
 29 28  1  0
 37 38  2  0
  5  4  1  0
 34 32  1  0
  6  7  1  0
 22 21  1  0
  8 49  1  6
 21 18  1  0
 17 58  1  6
 18 17  1  0
 29 30  1  6
 22 27  1  0
 18 19  1  1
 14 16  1  0
 18 20  1  0
 28 27  1  0
 24 25  2  0
 16 17  1  0
 32 33  2  0
 34 12  1  0
 14 15  1  0
 12 11  1  1
 10 11  1  0
  4 35  1  0
  6 45  1  1
 31 71  1  0
 31 72  1  0
 14 54  1  6
 28 68  1  0
 28 69  1  0
 16 56  1  0
 16 57  1  0
 10 52  1  6
  9 50  1  0
  9 51  1  0
 23 66  1  0
 23 67  1  0
  5 43  1  0
  5 44  1  0
  3 42  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 30 70  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 15 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₁₀

Average Mass

530.5700 Da

Monoisotopic Mass

530.21520 Da

IUPAC Name

(1'R,2S,2'S,4'S,6'R,7'R,11'S,14'R,16'R,20'R,23'S,25'R)-14',25'-dihydroxy-4,7',22',22'-tetramethyl-5H-3',10',17',21'-tetraoxaspiro[furan-2,9'-heptacyclo[12.11.0.0^{2,4}.0^{2,11}.0^{6,11}.0^{16,20}.0^{16,23}]pentacosane]-5,12',18'-trione

Traditional Name

(1'R,2S,2'S,4'S,6'R,7'R,11'S,14'R,16'R,20'R,23'S,25'R)-14',25'-dihydroxy-4,7',22',22'-tetramethyl-3',10',17',21'-tetraoxaspiro[furan-2,9'-heptacyclo[12.11.0.0^{2,4}.0^{2,11}.0^{6,11}.0^{16,20}.0^{16,23}]pentacosane]-5,12',18'-trione

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2([H])C(O[C@]3([H])C([H])([H])C(=O)O[C@]23C([H])([H])[C@@]2(O[H])C([H])([H])C(=O)[C@]34O[C@]5(OC(=O)C(=C5[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@]3([H])O[C@]43[C@]12[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H34O10/c1-12-8-25(9-13(2)22(32)37-25)38-27-14(12)5-19-28(27,35-19)21-15(29)6-16-23(3,4)34-18-7-20(31)36-26(16,18)11-24(21,33)10-17(27)30/h9,12,14-16,18-19,21,29,33H,5-8,10-11H2,1-4H3/t12-,14-,15-,16+,18-,19+,21-,24+,25-,26-,27-,28-/m1/s1

InChI Key

SZVZGEKLDKWDHV-FASHTHSVSA-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 furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
Ketal
2-furanone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Tetrahydrofuran
Enoate ester
Lactone
Ketone
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Acetal
Dialkyl ether
Oxirane
Ether
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
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	0.98	ALOGPS
logP	1.16	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	13.2	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	141.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	126.56 m³·mol⁻¹	ChemAxon
Polarizability	53.7 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

102126285

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 P (NP0042860)

MOL for NP0042860 (wuweizidilactone P)

3D MOL for NP0042860 (wuweizidilactone P)

3D SDF for NP0042860 (wuweizidilactone P)

3D-SDF for NP0042860 (wuweizidilactone P)

PDB for NP0042860 (wuweizidilactone P)

3D PDB for NP0042860 (wuweizidilactone P)

SMILES for NP0042860 (wuweizidilactone P)

INCHI for NP0042860 (wuweizidilactone P)

Structure for NP0042860 (wuweizidilactone P)

3D Structure for NP0042860 (wuweizidilactone P)