NP-MRD: Showing NP-Card for Cosmosporaside C (NP0010130)

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Record Information

Version

2.0

Created at

2021-01-05 19:45:18 UTC

Updated at

2021-07-15 17:05:14 UTC

NP-MRD ID

NP0010130

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cosmosporaside C

Provided By

NPAtlas

Description

7-Hydroxy-3,7,11-trimethyl-1-{[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(3-methylbut-2-en-1-yl)oxy]hexan-3-yl]oxy}-6-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-2,10-dien-4-yl acetate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Cosmosporaside C is found in Cosmospora and Pseudocosmospora joca. Based on a literature review very few articles have been published on 7-hydroxy-3,7,11-trimethyl-1-{[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(3-methylbut-2-en-1-yl)oxy]hexan-3-yl]oxy}-6-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-2,10-dien-4-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121313D          

109109  0  0  0  0            999 V2000
   -1.0739    2.5449    2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    1.2204    2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    0.2243    2.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    1.0662    0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -0.1869    0.1616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9932   -0.7528   -0.6209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4197   -0.8194    0.3261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0856   -1.4713   -0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843   -1.8733   -1.4444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0371   -2.4034   -1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063   -3.5730   -0.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9039   -3.5258    1.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0139   -4.8117    1.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -4.6893   -1.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9670   -5.3659   -2.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683   -4.2037   -1.5844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9649   -4.1833   -0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -2.9875   -2.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2107   -2.5407   -3.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374    0.7393   -0.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5211    1.0714   -1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    1.5786    0.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568    0.7430    0.1526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3195    1.8676   -0.2159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3114    3.2129    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8453    4.0443    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046    3.7877    2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2756    5.5338    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556    0.0970   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -0.4145   -2.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.6488   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    1.2091    0.5409 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3516    0.5989    0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385    0.9813   -0.2062 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9268   -0.1528   -0.8296 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0400   -1.0787   -1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268   -0.8045   -0.0870 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7108   -1.6453    0.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959   -2.0940    1.5638 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8051   -2.7215    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0225   -2.2602    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8812   -2.9305   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148   -1.0911    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    1.9583    0.4443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4405    2.9978    0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112    2.5991   -0.5766 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8952    3.5653    0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494    3.4474   -1.5244 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1002    4.2029   -2.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    2.6345    3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    3.3316    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    2.8463    3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -0.8622    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -1.8447   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -0.4411   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -0.3004    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152   -1.1308   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761   -3.9388   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6414   -2.8861    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128   -3.0854    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074   -4.7784    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -5.4260   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9307   -5.3142   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604   -5.0059   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -4.8267    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706   -3.2378   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -2.4796   -4.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773    0.4781   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    2.0543   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    1.5067   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    1.2989    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959   -0.2432   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5894    0.7349    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4022    1.4762    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    1.8728   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709    3.8519   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351    3.9400    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    4.5186    3.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    2.8064    2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9090    5.6942    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6718    5.8169    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283    6.0880    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -1.3624   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -0.6142   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    0.4038   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    0.7458   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    2.3016    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    1.1533    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.5961   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357    0.2336   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -2.0101   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7358    0.0121    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568   -1.4104   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -2.7599    2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4003   -1.1937    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4576   -3.5809    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5261   -3.6936   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5531   -2.1834   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2735   -3.3655   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4127   -1.1690    2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0836   -0.1853    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6783   -0.9699    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    1.5279    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    2.7904    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    1.9657   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8397    3.4273    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    4.0680   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476    2.7413   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    5.0229   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  3  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 34 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 18  9  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  5 53  1  1  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  7 56  1  1  0  0  0
  9 57  1  6  0  0  0
 11 58  1  1  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 62  1  1  0  0  0
 15 63  1  0  0  0  0
 16 64  1  6  0  0  0
 17 65  1  0  0  0  0
 18 66  1  6  0  0  0
 19 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 71  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 76  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 28 82  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 30 85  1  0  0  0  0
 31 86  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 34 89  1  6  0  0  0
 35 90  1  6  0  0  0
 36 91  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 40 96  1  0  0  0  0
 42 97  1  0  0  0  0
 42 98  1  0  0  0  0
 42 99  1  0  0  0  0
 43100  1  0  0  0  0
 43101  1  0  0  0  0
 43102  1  0  0  0  0
 44103  1  1  0  0  0
 45104  1  0  0  0  0
 46105  1  6  0  0  0
 47106  1  0  0  0  0
 48107  1  0  0  0  0
 48108  1  0  0  0  0
 49109  1  0  0  0  0
M  END

     RDKit          3D

109109  0  0  0  0  0  0  0  0999 V2000
   -1.0739    2.5449    2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    1.2204    2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    0.2243    2.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    1.0662    0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -0.1869    0.1616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9932   -0.7528   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -0.8194    0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0856   -1.4713   -0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843   -1.8733   -1.4444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0371   -2.4034   -1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063   -3.5730   -0.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9039   -3.5258    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139   -4.8117    1.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -4.6893   -1.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9670   -5.3659   -2.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683   -4.2037   -1.5844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9649   -4.1833   -0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -2.9875   -2.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2107   -2.5407   -3.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374    0.7393   -0.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5211    1.0714   -1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    1.5786    0.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568    0.7430    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195    1.8676   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3114    3.2129    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8453    4.0443    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046    3.7877    2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2756    5.5338    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0099   -0.4145   -2.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121313D          

109109  0  0  0  0            999 V2000
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   10.5261   -3.6936   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5531   -2.1834   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2735   -3.3655   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4127   -1.1690    2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0836   -0.1853    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6783   -0.9699    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    1.5279    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    2.7904    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    1.9657   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8397    3.4273    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    4.0680   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476    2.7413   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    5.0229   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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  7 20  1  0  0  0  0
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 26 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 18  9  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  5 53  1  1  0  0  0
  6 54  1  0  0  0  0
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  7 56  1  1  0  0  0
  9 57  1  6  0  0  0
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 48107  1  0  0  0  0
 48108  1  0  0  0  0
 49109  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010130

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H60O15/c1-19(2)9-8-12-34(7,44)27(49-33-31(43)30(42)29(41)26(17-36)48-33)15-25(47-22(6)37)21(5)11-14-46-32(28(40)23(38)16-35)24(39)18-45-13-10-20(3)4/h9-11,23-33,35-36,38-44H,8,12-18H2,1-7H3/b21-11-/t23-,24-,25+,26-,27+,28-,29-,30+,31+,32-,33+,34-/m1/s1

> <INCHI_KEY>
UOOFXJVJPNMEGM-RAJJELJMSA-N

> <FORMULA>
C34H60O15

> <MOLECULAR_WEIGHT>
708.839

> <EXACT_MASS>
708.393221232

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
75.81421037616224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-{[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(3-methylbut-2-en-1-yl)oxy]hexan-3-yl]oxy}-6-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-2,10-dien-4-yl acetate

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-1.0976455009999992

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.69928512415888

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.096434566084781

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835547147727

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
179.05490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-{[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(3-methylbut-2-en-1-yl)oxy]hexan-3-yl]oxy}-6-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-2,10-dien-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109109  0  0  0  0  0  0  0  0999 V2000
   -1.0739    2.5449    2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    1.2204    2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    0.2243    2.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    1.0662    0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -0.1869    0.1616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9932   -0.7528   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -0.8194    0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0856   -1.4713   -0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843   -1.8733   -1.4444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0371   -2.4034   -1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063   -3.5730   -0.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9039   -3.5258    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139   -4.8117    1.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -4.6893   -1.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9670   -5.3659   -2.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683   -4.2037   -1.5844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9649   -4.1833   -0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -2.9875   -2.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2107   -2.5407   -3.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374    0.7393   -0.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5211    1.0714   -1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    1.5786    0.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568    0.7430    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195    1.8676   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3114    3.2129    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8453    4.0443    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046    3.7877    2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2756    5.5338    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556    0.0970   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -0.4145   -2.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.6488   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    1.2091    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516    0.5989    0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385    0.9813   -0.2062 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9268   -0.1528   -0.8296 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0400   -1.0787   -1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268   -0.8045   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108   -1.6453    0.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959   -2.0940    1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051   -2.7215    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0225   -2.2602    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8812   -2.9305   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148   -1.0911    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    1.9583    0.4443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4405    2.9978    0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112    2.5991   -0.5766 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8952    3.5653    0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494    3.4474   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002    4.2029   -2.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    2.6345    3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    3.3316    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    2.8463    3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -0.8622    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -1.8447   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -0.4411   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -0.3004    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152   -1.1308   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761   -3.9388   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6414   -2.8861    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128   -3.0854    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074   -4.7784    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -5.4260   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9307   -5.3142   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604   -5.0059   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -4.8267    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706   -3.2378   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -2.4796   -4.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773    0.4781   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    2.0543   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    1.5067   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    1.2989    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959   -0.2432   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5894    0.7349    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4022    1.4762    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    1.8728   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709    3.8519   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351    3.9400    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1172    2.8064    2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9090    5.6942    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6718    5.8169    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283    6.0880    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -1.3624   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -0.6142   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    0.4038   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    0.7458   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    2.3016    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    1.1533    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.5961   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357    0.2336   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -2.0101   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7358    0.0121    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568   -1.4104   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -2.7599    2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4003   -1.1937    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4576   -3.5809    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5261   -3.6936   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5531   -2.1834   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2735   -3.3655   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4127   -1.1690    2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0836   -0.1853    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6783   -0.9699    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    1.5279    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    2.7904    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    1.9657   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8397    3.4273    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    4.0680   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476    2.7413   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    5.0229   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  1  1
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
  5 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 41 43  1  0
 34 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 18  9  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  5 53  1  1
  6 54  1  0
  6 55  1  0
  7 56  1  1
  9 57  1  6
 11 58  1  1
 12 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  1
 15 63  1  0
 16 64  1  6
 17 65  1  0
 18 66  1  6
 19 67  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 28 82  1  0
 30 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 34 89  1  6
 35 90  1  6
 36 91  1  0
 37 92  1  0
 37 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 42 97  1  0
 42 98  1  0
 42 99  1  0
 43100  1  0
 43101  1  0
 43102  1  0
 44103  1  1
 45104  1  0
 46105  1  6
 47106  1  0
 48107  1  0
 48108  1  0
 49109  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.074   2.545   2.752  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.867   1.220   2.178  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.532   0.224   2.850  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.061   1.066   0.781  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.868  -0.187   0.162  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.993  -0.753  -0.621  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.420  -0.819   0.326  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.086  -1.471  -0.486  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.784  -1.873  -1.444  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.037  -2.403  -1.070  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.106  -3.573  -0.445  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.904  -3.526   1.053  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.014  -4.812   1.618  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.281  -4.689  -1.009  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.967  -5.366  -2.016  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.968  -4.204  -1.584  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.965  -4.183  -0.650  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.228  -2.987  -2.360  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.211  -2.541  -3.167  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.037   0.739  -0.168  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.521   1.071  -1.470  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.430   1.579   0.727  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.457   0.743   0.153  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.319   1.868  -0.216  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.311   3.213   0.231  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.845   4.044   1.083  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.905   3.788   2.179  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.276   5.534   1.018  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.256   0.097  -0.820  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.010  -0.415  -2.237  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.381   0.649  -0.612  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.086   1.209   0.541  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.352   0.599   0.801  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.239   0.981  -0.206  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.927  -0.153  -0.830  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.040  -1.079  -1.342  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.027  -0.805  -0.087  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.711  -1.645   0.945  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.896  -2.094   1.564  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.805  -2.721   0.559  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.023  -2.260   0.328  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.881  -2.930  -0.694  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.615  -1.091   1.042  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.235   1.958   0.444  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.441   2.998   0.981  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.111   2.599  -0.577  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.895   3.565   0.119  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.249   3.447  -1.524  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.100   4.203  -2.346  0.00  0.00           O+0
HETATM   50  H   UNK     0      -2.098   2.635   3.183  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.047   3.332   1.949  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.288   2.846   3.492  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.460  -0.862   0.922  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.813  -1.845  -0.599  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.266  -0.441  -1.559  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.890  -0.300   0.972  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.115  -1.131  -2.252  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.176  -3.939  -0.572  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.641  -2.886   1.582  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.913  -3.085   1.279  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.507  -4.778   2.482  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.051  -5.426  -0.215  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.931  -5.314  -1.838  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.660  -5.006  -2.339  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.217  -4.827   0.077  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.071  -3.238  -3.078  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.429  -2.480  -4.115  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.677   0.478  -2.360  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.101   2.054  -1.765  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.483   1.507  -1.425  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.622   1.299   1.670  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.896  -0.243  -0.046  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.589   0.735   1.331  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.402   1.476   0.022  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.442   1.873  -1.377  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.071   3.852  -0.474  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.835   3.940   1.878  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.023   4.519   3.036  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.117   2.806   2.626  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.909   5.694   0.149  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.672   5.817   1.985  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.328   6.088   0.862  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.571  -1.362  -2.210  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.949  -0.614  -2.722  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.493   0.404  -2.786  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.014   0.746  -1.562  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.337   2.302   0.388  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.573   1.153   1.494  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.706   1.596  -0.944  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.436   0.234  -1.832  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.226  -2.010  -1.018  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.736   0.012   0.228  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.657  -1.410  -0.809  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.657  -2.760   2.408  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.400  -1.194   1.964  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.458  -3.581   0.005  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.526  -3.694  -0.230  0.00  0.00           H+0
HETATM   98  H   UNK     0      10.553  -2.183  -1.193  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.274  -3.365  -1.530  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.413  -1.169   2.130  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.084  -0.185   0.657  0.00  0.00           H+0
HETATM  102  H   UNK     0      10.678  -0.970   0.813  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.790   1.528   1.269  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.179   2.790   1.937  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.791   1.966  -1.129  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.840   3.427   1.104  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.577   4.068  -0.929  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.748   2.741  -2.210  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.416   5.023  -1.867  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   29   53                                             
CONECT    6    5    7   54   55                                             
CONECT    7    6    8   20   56                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   18   57                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   14   58                                             
CONECT   12   11   13   59   60                                             
CONECT   13   12   61                                                       
CONECT   14   11   15   16   62                                             
CONECT   15   14   63                                                       
CONECT   16   14   17   18   64                                             
CONECT   17   16   65                                                       
CONECT   18   16   19    9   66                                             
CONECT   19   18   67                                                       
CONECT   20    7   21   22   23                                             
CONECT   21   20   68   69   70                                             
CONECT   22   20   71                                                       
CONECT   23   20   24   72   73                                             
CONECT   24   23   25   74   75                                             
CONECT   25   24   26   76                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   77   78   79                                             
CONECT   28   26   80   81   82                                             
CONECT   29    5   30   31                                                  
CONECT   30   29   83   84   85                                             
CONECT   31   29   32   86                                                  
CONECT   32   31   33   87   88                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   44   89                                             
CONECT   35   34   36   37   90                                             
CONECT   36   35   91                                                       
CONECT   37   35   38   92   93                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   94   95                                             
CONECT   40   39   41   96                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   97   98   99                                             
CONECT   43   41  100  101  102                                             
CONECT   44   34   45   46  103                                             
CONECT   45   44  104                                                       
CONECT   46   44   47   48  105                                             
CONECT   47   46  106                                                       
CONECT   48   46   49  107  108                                             
CONECT   49   48  109                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    9                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   32                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   37                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
CONECT  107   48                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  218    0
END

RDKit          3D

109109  0  0  0  0  0  0  0  0999 V2000
   -1.0739    2.5449    2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    1.2204    2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    0.2243    2.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    1.0662    0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -0.1869    0.1616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9932   -0.7528   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -0.8194    0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0856   -1.4713   -0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843   -1.8733   -1.4444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0371   -2.4034   -1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063   -3.5730   -0.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9039   -3.5258    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139   -4.8117    1.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -4.6893   -1.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9670   -5.3659   -2.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683   -4.2037   -1.5844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9649   -4.1833   -0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -2.9875   -2.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2107   -2.5407   -3.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374    0.7393   -0.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5211    1.0714   -1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    1.5786    0.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568    0.7430    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195    1.8676   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3114    3.2129    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8453    4.0443    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046    3.7877    2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2756    5.5338    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556    0.0970   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -0.4145   -2.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.6488   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    1.2091    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516    0.5989    0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385    0.9813   -0.2062 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9268   -0.1528   -0.8296 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0400   -1.0787   -1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268   -0.8045   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108   -1.6453    0.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959   -2.0940    1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051   -2.7215    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0225   -2.2602    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8812   -2.9305   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148   -1.0911    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    1.9583    0.4443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4405    2.9978    0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112    2.5991   -0.5766 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8952    3.5653    0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494    3.4474   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002    4.2029   -2.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    2.6345    3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    3.3316    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    2.8463    3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -0.8622    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -1.8447   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -0.4411   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -0.3004    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152   -1.1308   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761   -3.9388   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6414   -2.8861    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128   -3.0854    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074   -4.7784    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -5.4260   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9307   -5.3142   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604   -5.0059   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -4.8267    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706   -3.2378   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -2.4796   -4.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773    0.4781   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    2.0543   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    1.5067   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    1.2989    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959   -0.2432   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5894    0.7349    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4022    1.4762    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    1.8728   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709    3.8519   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351    3.9400    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    4.5186    3.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    2.8064    2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9090    5.6942    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6718    5.8169    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283    6.0880    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -1.3624   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -0.6142   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    0.4038   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    0.7458   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    2.3016    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    1.1533    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.5961   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357    0.2336   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -2.0101   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7358    0.0121    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568   -1.4104   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -2.7599    2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4003   -1.1937    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4576   -3.5809    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5261   -3.6936   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5531   -2.1834   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2735   -3.3655   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4127   -1.1690    2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0836   -0.1853    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6783   -0.9699    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    1.5279    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    2.7904    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    1.9657   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8397    3.4273    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    4.0680   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476    2.7413   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    5.0229   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
7-Hydroxy-3,7,11-trimethyl-1-{[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(3-methylbut-2-en-1-yl)oxy]hexan-3-yl]oxy}-6-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-2,10-dien-4-yl acetic acid	Generator

Chemical Formula

C₃₄H₆₀O₁₅

Average Mass

708.8390 Da

Monoisotopic Mass

708.39322 Da

IUPAC Name

(2Z,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-{[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(3-methylbut-2-en-1-yl)oxy]hexan-3-yl]oxy}-6-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-2,10-dien-4-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(O)C(CC(OC(C)=O)C(C)=CCO[C@H]([C@H](O)COCC=C(C)C)[C@H](O)[C@H](O)CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C34H60O15/c1-19(2)9-8-12-34(7,44)27(49-33-31(43)30(42)29(41)26(17-36)48-33)15-25(47-22(6)37)21(5)11-14-46-32(28(40)23(38)16-35)24(39)18-45-13-10-20(3)4/h9-11,23-33,35-36,38-44H,8,12-18H2,1-7H3/t23-,24-,25?,26-,27?,28-,29-,30+,31+,32-,33+,34?/m1/s1

InChI Key

UOOFXJVJPNMEGM-RAJJELJMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cosmospora	NPAtlas	21682264
Pseudocosmospora joca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Farsesane sesquiterpenoid
Sesquiterpenoid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Fatty alcohol ester
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty alcohol
Fatty acyl
Oxane
Monosaccharide
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	-0.15	ALOGPS
logP	-1.1	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	179.05 m³·mol⁻¹	ChemAxon
Polarizability	75.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014935

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445607

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587267

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cosmosporaside C (NP0010130)

MOL for NP0010130 (Cosmosporaside C)

3D MOL for NP0010130 (Cosmosporaside C)

3D SDF for NP0010130 (Cosmosporaside C)

3D-SDF for NP0010130 (Cosmosporaside C)

PDB for NP0010130 (Cosmosporaside C)

3D PDB for NP0010130 (Cosmosporaside C)

SMILES for NP0010130 (Cosmosporaside C)

INCHI for NP0010130 (Cosmosporaside C)

Structure for NP0010130 (Cosmosporaside C)

3D Structure for NP0010130 (Cosmosporaside C)