NP-MRD: Showing NP-Card for lycogalinoside A (NP0030823)

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Record Information

Version

2.0

Created at

2021-06-19 22:04:42 UTC

Updated at

2021-06-29 23:59:02 UTC

NP-MRD ID

NP0030823

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lycogalinoside A

Provided By

JEOL Database JEOL Logo

Description

(6R)-6-[(1E,3S,5E,7E,9R,11S,12R,13S)-12-{[(2R,3R,4S,5R,6R)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,7,9,11,13-pentamethyl-10-oxohexadeca-1,5,7-trien-1-yl]-5,6-dihydro-2H-pyran-2-one belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. lycogalinoside A is found in Lycogala epidendrum. lycogalinoside A was first documented in 2003 (Rezanka, T., et al.). Based on a literature review very few articles have been published on (6R)-6-[(1E,3S,5E,7E,9R,11S,12R,13S)-12-{[(2R,3R,4S,5R,6R)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,7,9,11,13-pentamethyl-10-oxohexadeca-1,5,7-trien-1-yl]-5,6-dihydro-2H-pyran-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100043D          

109111  0  0  0  0            999 V2000
    8.2242    1.1177    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161    0.9664    1.9962 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7339    1.0370    1.3400 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5630    1.0030    2.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4745   -0.3834    3.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    1.3873    1.6575 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1422    0.9998    2.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    0.4124    1.8507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3983    1.3625    1.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    0.8328    0.3071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2384    1.9462   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    0.3197    1.2709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4220    1.4307    1.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442    1.1742    2.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1321    2.2340    3.4644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3619    3.5862    2.7980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9162    4.4853    3.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219    3.4561    1.6078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6269    3.1297    2.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    2.3624    0.6573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7751    2.1232   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948    1.1198    1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -0.6641    2.2768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8798   -1.9030    1.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -0.0779    2.9277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6505   -1.0982    3.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    2.9112    1.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5311    3.7264    2.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    3.2567    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    3.9514   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    2.7938   -1.2969 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8366    3.7367   -2.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    1.3834   -1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    0.3948   -2.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    0.5917   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -0.9499   -2.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -2.0246   -2.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -3.4488   -2.8160 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9003   -3.8527   -1.9306 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9088   -5.3726   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675   -3.4805   -2.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   -2.8408   -1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -2.5481   -2.4359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8592   -3.2466   -1.6109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2008   -2.7437   -2.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268   -1.5442   -2.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -0.6390   -2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    0.5073   -3.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -1.1217   -2.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1556    2.0831    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1691    0.3248    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2038    1.0596    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521    0.0105    2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2132    1.7604    2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    1.9519    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264    0.2044    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    1.7275    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -0.6667    3.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -1.1537    2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176   -0.3993    3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    0.7836    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.4382    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    0.0050   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    1.6524   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813    2.1999   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    2.8652   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -0.1850    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    0.2025    2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575    2.3341    4.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0496    1.9271    3.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    4.0040    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865    4.3691    3.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    4.4188    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6735    2.1552    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457    2.6469    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7447    1.7490   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3696    1.3568   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342    3.0388   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -0.9245    3.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.3989    2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    0.7525    3.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675   -0.6824    4.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698    3.3044    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    4.7997    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    3.5354    3.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    3.4993    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    2.8719   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    3.7075   -2.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    3.4710   -3.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    4.7717   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    1.1654   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383    1.6229   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455    0.3332   -3.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6514   -0.0348   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -1.0683   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -1.9147   -3.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -3.7029   -3.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606   -4.0668   -2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -3.3850   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -5.6878   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669   -5.6876   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -5.9137   -2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -3.7993   -3.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -2.5311   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -2.8763   -3.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -4.3307   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -3.0499   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -3.3662   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874   -1.1502   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
 47 49  1  0  0  0  0
 46 45  2  0  0  0  0
 45 44  1  0  0  0  0
 44 43  1  0  0  0  0
 43 49  1  0  0  0  0
 47 48  2  0  0  0  0
 10 11  1  0  0  0  0
 12 23  1  0  0  0  0
 42 41  2  0  0  0  0
 25 26  1  0  0  0  0
 41 39  1  0  0  0  0
 20 22  1  0  0  0  0
 39 38  1  0  0  0  0
 18 16  1  0  0  0  0
 38 37  1  0  0  0  0
 16 15  1  0  0  0  0
 37 36  2  0  0  0  0
 15 14  1  0  0  0  0
 36 34  1  0  0  0  0
 14 22  1  0  0  0  0
 34 33  2  0  0  0  0
 12 10  1  0  0  0  0
 33 31  1  0  0  0  0
 20 21  1  0  0  0  0
 31 29  1  0  0  0  0
 23 24  1  0  0  0  0
 39 40  1  0  0  0  0
 18 19  1  0  0  0  0
 31 32  1  0  0  0  0
 23 25  1  0  0  0  0
 34 35  1  0  0  0  0
 16 17  1  0  0  0  0
 29 27  1  0  0  0  0
 14 13  1  0  0  0  0
 27  6  1  0  0  0  0
 47 46  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  4  3  1  0  0  0  0
 25  8  1  0  0  0  0
  3  2  1  0  0  0  0
 12 13  1  0  0  0  0
  2  1  1  0  0  0  0
 20 18  1  0  0  0  0
 29 30  2  0  0  0  0
  8  9  1  0  0  0  0
 27 28  1  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
 43 42  1  0  0  0  0
  6  7  1  0  0  0  0
 12 67  1  6  0  0  0
 23 79  1  1  0  0  0
 25 81  1  1  0  0  0
  8 62  1  6  0  0  0
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 35 92  1  0  0  0  0
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 27 83  1  6  0  0  0
  6 61  1  6  0  0  0
  4 57  1  1  0  0  0
  3 55  1  0  0  0  0
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  2 53  1  0  0  0  0
  2 54  1  0  0  0  0
  1 50  1  0  0  0  0
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  5 58  1  0  0  0  0
  5 59  1  0  0  0  0
  5 60  1  0  0  0  0
M  END

     RDKit          3D

109111  0  0  0  0  0  0  0  0999 V2000
    8.2242    1.1177    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161    0.9664    1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    1.0370    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630    1.0030    2.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4745   -0.3834    3.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    1.3873    1.6575 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1422    0.9998    2.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    0.4124    1.8507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3983    1.3625    1.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    0.8328    0.3071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2384    1.9462   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    0.3197    1.2709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4220    1.4307    1.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442    1.1742    2.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1321    2.2340    3.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619    3.5862    2.7980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9162    4.4853    3.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219    3.4561    1.6078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6269    3.1297    2.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    2.3624    0.6573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7751    2.1232   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948    1.1198    1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -0.6641    2.2768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8798   -1.9030    1.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -0.0779    2.9277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6505   -1.0982    3.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    2.9112    1.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202100043D          

109111  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0030823

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]([H])([C@@]([H])(C(=O)[C@@]([H])(C(\[H])=C(\C(\[H])=C(/[H])C([H])([H])[C@@]([H])(C(\[H])=C(/[H])[C@]3([H])OC(=O)C([H])=C([H])C3([H])[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])O[C@]2([H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O11/c1-9-12-23(4)36(49-38-35(44)34(43)37(27(8)46-38)48-31-20-29(39)33(42)26(7)45-31)25(6)32(41)24(5)19-22(3)14-10-13-21(2)17-18-28-15-11-16-30(40)47-28/h10-11,14,16-19,21,23-29,31,33-39,42-44H,9,12-13,15,20H2,1-8H3/b14-10+,18-17+,22-19+/t21-,23-,24+,25+,26-,27+,28+,29-,31-,33+,34-,35+,36+,37-,38-/m0/s1

> <INCHI_KEY>
NNIKSBGUOULFOA-LUFVKTRQSA-N

> <FORMULA>
C38H60O11

> <MOLECULAR_WEIGHT>
692.887

> <EXACT_MASS>
692.413562752

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.1388302589785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1E,3S,5E,7E,9R,11S,12R,13S)-12-{[(2R,3R,4S,5R,6R)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,7,9,11,13-pentamethyl-10-oxohexadeca-1,5,7-trien-1-yl]-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
6.082561677

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.13274727362602

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.22241284616834

> <JCHEM_PKA_STRONGEST_BASIC>
-3.252560654996615

> <JCHEM_POLAR_SURFACE_AREA>
161.20999999999998

> <JCHEM_REFRACTIVITY>
187.39160000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1E,3S,5E,7E,9R,11S,12R,13S)-12-{[(2R,3R,4S,5R,6R)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,7,9,11,13-pentamethyl-10-oxohexadeca-1,5,7-trien-1-yl]-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109111  0  0  0  0  0  0  0  0999 V2000
    8.2242    1.1177    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161    0.9664    1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    1.0370    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630    1.0030    2.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4745   -0.3834    3.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    1.3873    1.6575 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1422    0.9998    2.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    0.4124    1.8507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3983    1.3625    1.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2384    1.9462   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    0.3197    1.2709 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6505   -1.0982    3.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    2.9112    1.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5311    3.7264    2.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    3.2567    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7684    1.3834   -1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    0.3948   -2.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    0.5917   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -0.9499   -2.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -2.0246   -2.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -3.4488   -2.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003   -3.8527   -1.9306 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9088   -5.3726   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675   -3.4805   -2.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   -2.8408   -1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -2.5481   -2.4359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8592   -3.2466   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008   -2.7437   -2.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268   -1.5442   -2.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -0.6390   -2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    0.5073   -3.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -1.1217   -2.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1556    2.0831    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1691    0.3248    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2038    1.0596    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521    0.0105    2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2132    1.7604    2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7580    1.7275    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -0.6667    3.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -1.1537    2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176   -0.3993    3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    0.7836    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.4382    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7199    1.1654   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383    1.6229   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455    0.3332   -3.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6514   -0.0348   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -1.0683   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -1.9147   -3.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -3.7029   -3.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606   -4.0668   -2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -3.3850   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -5.6878   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669   -5.6876   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -5.9137   -2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -3.7993   -3.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -2.5311   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -2.8763   -3.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -4.3307   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -3.0499   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -3.3662   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874   -1.1502   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
 47 49  1  0
 46 45  2  0
 45 44  1  0
 44 43  1  0
 43 49  1  0
 47 48  2  0
 10 11  1  0
 12 23  1  0
 42 41  2  0
 25 26  1  0
 41 39  1  0
 20 22  1  0
 39 38  1  0
 18 16  1  0
 38 37  1  0
 16 15  1  0
 37 36  2  0
 15 14  1  0
 36 34  1  0
 14 22  1  0
 34 33  2  0
 12 10  1  0
 33 31  1  0
 20 21  1  0
 31 29  1  0
 23 24  1  0
 39 40  1  0
 18 19  1  0
 31 32  1  0
 23 25  1  0
 34 35  1  0
 16 17  1  0
 29 27  1  0
 14 13  1  0
 27  6  1  0
 47 46  1  0
  6  4  1  0
  8  7  1  0
  4  3  1  0
 25  8  1  0
  3  2  1  0
 12 13  1  0
  2  1  1  0
 20 18  1  0
 29 30  2  0
  8  9  1  0
 27 28  1  0
  9 10  1  0
  4  5  1  0
 43 42  1  0
  6  7  1  0
 12 67  1  6
 23 79  1  1
 25 81  1  1
  8 62  1  6
 10 63  1  6
 11 64  1  0
 11 65  1  0
 11 66  1  0
 26 82  1  0
 24 80  1  0
 20 75  1  6
 18 73  1  6
 16 71  1  6
 15 69  1  0
 15 70  1  0
 14 68  1  1
 21 76  1  0
 21 77  1  0
 21 78  1  0
 19 74  1  0
 17 72  1  0
 46109  1  0
 45108  1  0
 44106  1  0
 44107  1  0
 43105  1  6
 42104  1  0
 41103  1  0
 39 99  1  1
 38 97  1  0
 38 98  1  0
 37 96  1  0
 36 95  1  0
 33 91  1  0
 31 87  1  1
 40100  1  0
 40101  1  0
 40102  1  0
 32 88  1  0
 32 89  1  0
 32 90  1  0
 35 92  1  0
 35 93  1  0
 35 94  1  0
 27 83  1  6
  6 61  1  6
  4 57  1  1
  3 55  1  0
  3 56  1  0
  2 53  1  0
  2 54  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 28 84  1  0
 28 85  1  0
 28 86  1  0
  5 58  1  0
  5 59  1  0
  5 60  1  0
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       8.224   1.118   0.964  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.116   0.966   1.996  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.734   1.037   1.340  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.563   1.003   2.353  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.474  -0.383   3.013  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.214   1.387   1.658  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.142   1.000   2.537  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.024   0.412   1.851  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.398   1.363   1.011  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.734   0.833   0.307  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.238   1.946  -0.603  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.834   0.320   1.271  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.422   1.431   1.970  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.744   1.174   2.438  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.132   2.234   3.464  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.362   3.586   2.798  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.916   4.485   3.765  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.322   3.456   1.608  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.627   3.130   2.128  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.819   2.362   0.657  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.775   2.123  -0.505  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.695   1.120   1.371  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.214  -0.664   2.277  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.880  -1.903   1.629  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.041  -0.078   2.928  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.651  -1.098   3.742  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.154   2.911   1.343  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.531   3.726   2.483  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.476   3.257   0.001  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.457   3.951  -0.049  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.175   2.794  -1.297  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.837   3.737  -2.451  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.768   1.383  -1.645  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.552   0.395  -2.127  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.995   0.592  -2.518  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.984  -0.950  -2.247  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.602  -2.025  -2.763  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.103  -3.449  -2.816  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.900  -3.853  -1.931  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.909  -5.373  -1.716  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.568  -3.481  -2.544  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.408  -2.841  -1.877  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.774  -2.548  -2.436  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.859  -3.247  -1.611  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.201  -2.744  -2.036  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.327  -1.544  -2.616  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.173  -0.639  -2.785  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.338   0.507  -3.181  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.957  -1.122  -2.423  0.00  0.00           O+0
HETATM   50  H   UNK     0       8.156   2.083   0.452  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.169   0.325   0.211  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.204   1.060   1.449  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.252   0.011   2.511  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.213   1.760   2.745  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.694   1.952   0.741  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.626   0.204   0.633  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.758   1.728   3.154  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.417  -0.667   3.488  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.219  -1.154   2.277  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.718  -0.399   3.802  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.158   0.784   0.751  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.396  -0.438   1.264  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.384   0.005  -0.321  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.150   1.652  -1.126  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.481   2.200  -1.352  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.431   2.865  -0.038  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.597  -0.185   0.664  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.774   0.203   2.941  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.357   2.334   4.234  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.050   1.927   3.983  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.405   4.004   2.464  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.886   4.369   3.706  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.422   4.419   1.095  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.673   2.155   2.172  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.846   2.647   0.247  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.745   1.749  -0.160  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.370   1.357  -1.174  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.934   3.039  -1.082  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.926  -0.925   3.067  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.369  -2.399   2.304  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.235   0.753   3.589  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.468  -0.682   4.084  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.170   3.304   1.223  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.607   4.800   2.274  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.046   3.535   3.430  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.468   3.499   2.615  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.250   2.872  -1.105  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.769   3.708  -2.700  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.399   3.471  -3.353  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.086   4.772  -2.193  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.720   1.165  -1.440  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.338   1.623  -2.406  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.146   0.333  -3.572  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.651  -0.035  -1.904  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.976  -1.068  -1.852  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.599  -1.915  -3.185  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.904  -3.703  -3.865  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.961  -4.067  -2.516  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.007  -3.385  -0.943  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.829  -5.688  -1.212  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.067  -5.688  -1.089  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.843  -5.914  -2.667  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.397  -3.799  -3.571  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.238  -2.531  -0.848  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.825  -2.876  -3.483  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.801  -4.331  -1.761  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.743  -3.050  -0.538  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.073  -3.366  -1.861  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.287  -1.150  -2.926  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    3    1   53   54                                             
CONECT    3    4    2   55   56                                             
CONECT    4    6    3    5   57                                             
CONECT    5    4   58   59   60                                             
CONECT    6   27    4    7   61                                             
CONECT    7    8    6                                                       
CONECT    8    7   25    9   62                                             
CONECT    9    8   10                                                       
CONECT   10   11   12    9   63                                             
CONECT   11   10   64   65   66                                             
CONECT   12   23   10   13   67                                             
CONECT   13   14   12                                                       
CONECT   14   15   22   13   68                                             
CONECT   15   16   14   69   70                                             
CONECT   16   18   15   17   71                                             
CONECT   17   16   72                                                       
CONECT   18   16   19   20   73                                             
CONECT   19   18   74                                                       
CONECT   20   22   21   18   75                                             
CONECT   21   20   76   77   78                                             
CONECT   22   20   14                                                       
CONECT   23   12   24   25   79                                             
CONECT   24   23   80                                                       
CONECT   25   26   23    8   81                                             
CONECT   26   25   82                                                       
CONECT   27   29    6   28   83                                             
CONECT   28   27   84   85   86                                             
CONECT   29   31   27   30                                                  
CONECT   30   29                                                            
CONECT   31   33   29   32   87                                             
CONECT   32   31   88   89   90                                             
CONECT   33   34   31   91                                                  
CONECT   34   36   33   35                                                  
CONECT   35   34   92   93   94                                             
CONECT   36   37   34   95                                                  
CONECT   37   38   36   96                                                  
CONECT   38   39   37   97   98                                             
CONECT   39   41   38   40   99                                             
CONECT   40   39  100  101  102                                             
CONECT   41   42   39  103                                                  
CONECT   42   41   43  104                                                  
CONECT   43   44   49   42  105                                             
CONECT   44   45   43  106  107                                             
CONECT   45   46   44  108                                                  
CONECT   46   45   47  109                                                  
CONECT   47   49   48   46                                                  
CONECT   48   47                                                            
CONECT   49   47   43                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    8                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   40                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  222    0
END

RDKit          3D

109111  0  0  0  0  0  0  0  0999 V2000
    8.2242    1.1177    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161    0.9664    1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    1.0370    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630    1.0030    2.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4745   -0.3834    3.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    1.3873    1.6575 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1422    0.9998    2.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    0.4124    1.8507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3983    1.3625    1.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    0.8328    0.3071 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₀O₁₁

Average Mass

692.8870 Da

Monoisotopic Mass

692.41356 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]([H])([C@@]([H])(C(=O)[C@@]([H])(C(\[H])=C(\C(\[H])=C(/[H])C([H])([H])[C@@]([H])(C(\[H])=C(/[H])[C@]3([H])OC(=O)C([H])=C([H])C3([H])[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])O[C@]2([H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C38H60O11/c1-9-12-23(4)36(49-38-35(44)34(43)37(27(8)46-38)48-31-20-29(39)33(42)26(7)45-31)25(6)32(41)24(5)19-22(3)14-10-13-21(2)17-18-28-15-11-16-30(40)47-28/h10-11,14,16-19,21,23-29,31,33-39,42-44H,9,12-13,15,20H2,1-8H3/b14-10+,18-17+,22-19+/t21-,23-,24+,25+,26-,27+,28+,29-,31-,33+,34-,35+,36+,37-,38-/m0/s1

InChI Key

NNIKSBGUOULFOA-LUFVKTRQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N + CD₃OD ( 1 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N + CD₃OD ( 1 : 1), 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
Lycogala epidendrum	JEOL database	Rezanka, T., et al., Phytochemistry 63, 945 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpene lactone
Diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Dihydropyranone
Fatty acyl
Pyran
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Ketone
Secondary alcohol
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aldehyde
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	4.08	ALOGPS
logP	6.08	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	187.39 m³·mol⁻¹	ChemAxon
Polarizability	77.14 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

8570353

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10394912

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rezanka, T., et al. (2003). Rezanka, T., et al., Phytochemistry 63, 945 (2003). Phytochem..

Showing NP-Card for lycogalinoside A (NP0030823)

MOL for NP0030823 (lycogalinoside A)

3D MOL for NP0030823 (lycogalinoside A)

3D SDF for NP0030823 (lycogalinoside A)

3D-SDF for NP0030823 (lycogalinoside A)

PDB for NP0030823 (lycogalinoside A)

3D PDB for NP0030823 (lycogalinoside A)

SMILES for NP0030823 (lycogalinoside A)

INCHI for NP0030823 (lycogalinoside A)

Structure for NP0030823 (lycogalinoside A)

3D Structure for NP0030823 (lycogalinoside A)