Np mrd loader

Showing NP-Card for 6-O-acetyl-α-cyclodextrin (NP0014812)

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Record Information
Version2.0
Created at2021-01-05 23:52:40 UTC
Updated at2021-07-15 17:18:17 UTC
NP-MRD IDNP0014812
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-O-acetyl-α-cyclodextrin
Provided ByNPAtlasNPAtlas Logo
Description 6-O-acetyl-α-cyclodextrin is found in Anabaena sp. XSPORK2A. Based on a literature review very few articles have been published on [(1S,5R,6S,10R,11S,15R,16S,20R,21S,25R,26S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶]Dotetracontan-5-yl]methyl acetate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0014812 (6-O-acetyl-α-cyclodextrin)


  Mrv1652307042107083D          

131137  0  0  0  0            999 V2000
    6.1644    0.8896    4.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8853   -0.2359    0.2072 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8182    1.1661    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for NP0014812 (6-O-acetyl-α-cyclodextrin)

     RDKit          3D

131137  0  0  0  0  0  0  0  0999 V2000
    6.1644    0.8896    4.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350    0.1884    3.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -0.4367    3.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843    0.2223    2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0037   -0.4373    1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853   -0.2359    0.2072 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8182    1.1661    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323    1.4722   -1.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7198    2.7687   -1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    2.7674   -0.9445 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6183    3.8686   -1.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9816    4.0148   -3.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    5.0769   -3.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    3.6124   -1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    3.7114   -0.1838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5286    3.4449   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    4.4875    0.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0476    4.1950    1.5112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6121    5.5038    2.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836    6.4393    2.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124    3.2310    1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    2.8187    0.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4202    1.9815    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881    0.7036    0.4854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5004   -0.3360   -0.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7253   -0.3693   -1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295   -1.2421   -2.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350   -1.6047    0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254   -1.7837    0.9395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1810   -3.1355    1.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -3.4739    0.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8573   -4.6586   -0.0175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5976   -4.4086   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495   -3.5050   -2.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   -5.1641   -0.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885   -4.3957    0.2459 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6292   -4.9662   -0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -3.9627   -0.3814 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8461   -3.9281   -1.8597 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6193   -4.1637   -2.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -4.1666   -4.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -2.7282   -2.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   -2.2370   -1.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1500   -1.3813   -1.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056   -0.9297   -1.0698 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0258   -0.0131   -1.9902 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2863    0.1364   -1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    1.2864   -2.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8343    1.4041   -3.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -3.3466   -0.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6220   -4.1789   -1.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -4.0801    0.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7378   -3.5944    1.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -4.3706    1.7520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5237   -5.6571    2.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170   -3.9001    2.1716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0711   -2.8943    3.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709   -1.0066    2.1976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5149   -1.7695    3.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4053    0.2827    1.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0685    1.2741    2.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    4.0182   -0.7580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9809    3.6445   -2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    4.8396   -0.8483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5499    6.2070   -0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    2.5895    0.5903 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0815    2.5484    1.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    2.8288    0.5165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6024    1.8534    1.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    0.2750    5.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856    1.1416    4.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7139    1.8676    4.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9689   -0.0610    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488   -1.5099    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   -0.5332    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    0.8030   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    1.7932   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    4.8220   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    3.1347   -3.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557    4.3219   -3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    5.8681   -3.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    4.6897    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    5.3723    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154    3.8478    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    5.2871    3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759    5.8614    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    7.1907    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808    2.1654   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    0.6388    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509   -0.0692   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606    0.6385   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565   -0.6170   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0910   -0.7920   -3.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -1.3763    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -2.5789    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243   -5.4718    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -4.1100   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -5.3749   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0944   -2.9483   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -4.8115   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -5.1968   -2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6080   -1.6304   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8879   -1.8069   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950   -0.5425   -2.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667   -0.7231   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    2.1052   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460    2.1787   -4.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5936   -2.9223    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7715   -3.7326   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0014812 (6-O-acetyl-α-cyclodextrin)


  Mrv1652307042107083D          

131137  0  0  0  0            999 V2000
    6.1644    0.8896    4.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350    0.1884    3.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -0.4367    3.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843    0.2223    2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0037   -0.4373    1.2384 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8853   -0.2359    0.2072 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8182    1.1661    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323    1.4722   -1.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7198    2.7687   -1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    2.7674   -0.9445 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6183    3.8686   -1.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9816    4.0148   -3.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2468    5.0769   -3.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    3.6124   -1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    3.7114   -0.1838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5286    3.4449   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    4.4875    0.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0476    4.1950    1.5112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6121    5.5038    2.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5836    6.4393    2.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124    3.2310    1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    2.8187    0.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4202    1.9815    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881    0.7036    0.4854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5004   -0.3360   -0.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7253   -0.3693   -1.7587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3295   -1.2421   -2.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4254   -1.7837    0.9395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1810   -3.1355    1.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -3.4739    0.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8573   -4.6586   -0.0175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5976   -4.4086   -1.3006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9495   -3.5050   -2.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   -5.1641   -0.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885   -4.3957    0.2459 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6292   -4.9662   -0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -3.9627   -0.3814 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8461   -3.9281   -1.8597 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6193   -4.1637   -2.7106 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0724   -4.1666   -4.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -2.7282   -2.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   -2.2370   -1.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1500   -1.3813   -1.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056   -0.9297   -1.0698 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0258   -0.0131   -1.9902 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2863    0.1364   -1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    1.2864   -2.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8343    1.4041   -3.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -3.3466   -0.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6220   -4.1789   -1.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -4.0801    0.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7378   -3.5944    1.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -4.3706    1.7520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5237   -5.6571    2.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170   -3.9001    2.1716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0711   -2.8943    3.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709   -1.0066    2.1976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5149   -1.7695    3.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4053    0.2827    1.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0685    1.2741    2.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6024    1.8534    1.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9689   -0.0610    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488   -1.5099    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   -0.5332    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    0.8030   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    1.7932   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    4.8220   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    3.1347   -3.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557    4.3219   -3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0014812

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O31/c1-8(44)57-7-14-32-20(50)26(56)38(63-14)68-31-13(6-43)61-36(24(54)18(31)48)66-29-11(4-41)59-34(22(52)16(29)46)64-27-9(2-39)58-33(21(51)15(27)45)65-28-10(3-40)60-35(23(53)17(28)47)67-30-12(5-42)62-37(69-32)25(55)19(30)49/h9-43,45-56H,2-7H2,1H3/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36+,37-,38+/m1/s1

> <INCHI_KEY>
YWBCZVONXLGWHV-SDVIBVGKSA-N

> <FORMULA>
C38H62O31

> <MOLECULAR_WEIGHT>
1014.883

> <EXACT_MASS>
1014.327505216

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
94.06716327925571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-10.183888463666667

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.939019441616736

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.559620474029526

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685487729242735

> <JCHEM_POLAR_SURFACE_AREA>
480.97000000000014

> <JCHEM_REFRACTIVITY>
203.63130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0014812 (6-O-acetyl-α-cyclodextrin)

     RDKit          3D

131137  0  0  0  0  0  0  0  0999 V2000
    6.1644    0.8896    4.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350    0.1884    3.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -0.4367    3.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843    0.2223    2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0037   -0.4373    1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853   -0.2359    0.2072 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8182    1.1661    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323    1.4722   -1.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7198    2.7687   -1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    2.7674   -0.9445 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6183    3.8686   -1.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9816    4.0148   -3.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    5.0769   -3.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    3.6124   -1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0014812 (6-O-acetyl-α-cyclodextrin)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.164   0.890   4.775  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.535   0.188   3.533  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.613  -0.437   3.452  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.684   0.222   2.448  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.004  -0.437   1.238  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.885  -0.236   0.207  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.818   1.166   0.034  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.232   1.472  -1.204  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.720   2.769  -1.193  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.372   2.767  -0.945  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.618   3.869  -1.646  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.982   4.015  -3.086  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.247   5.077  -3.609  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.269   3.612  -1.514  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.162   3.711  -0.184  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.529   3.445  -0.191  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.305   4.487   0.243  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.048   4.195   1.511  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.612   5.504   2.071  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.584   6.439   2.166  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.012   3.231   1.393  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.283   2.819   0.116  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.420   1.982   0.187  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.988   0.704   0.485  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.500  -0.336  -0.456  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.725  -0.369  -1.759  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.330  -1.242  -2.661  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.535  -1.605   0.104  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.425  -1.784   0.940  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.181  -3.135   1.176  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.846  -3.474   0.902  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.857  -4.659  -0.018  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.598  -4.409  -1.301  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.950  -3.505  -2.125  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.613  -5.164  -0.300  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.589  -4.396   0.246  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.629  -4.966  -0.058  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.527  -3.963  -0.381  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.846  -3.928  -1.860  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.619  -4.164  -2.711  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.072  -4.167  -4.049  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.417  -2.728  -2.188  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.283  -2.237  -1.185  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.150  -1.381  -1.796  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.206  -0.930  -1.070  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.026  -0.013  -1.990  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.286   0.136  -1.465  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.309   1.286  -2.246  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.834   1.404  -3.543  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.908  -3.347  -0.407  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.622  -4.179  -1.253  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.827  -4.080   0.361  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.738  -3.594   1.661  0.00  0.00           O+0
HETATM   54  C   UNK     0      -0.741  -4.371   1.752  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.524  -5.657   2.230  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.117  -3.900   2.172  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.071  -2.894   3.109  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.671  -1.007   2.198  0.00  0.00           C+0
HETATM   59  O   UNK     0      -5.515  -1.770   3.009  0.00  0.00           O+0
HETATM   60  C   UNK     0      -5.405   0.283   1.895  0.00  0.00           C+0
HETATM   61  O   UNK     0      -5.069   1.274   2.811  0.00  0.00           O+0
HETATM   62  C   UNK     0      -4.562   4.018  -0.758  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.981   3.644  -2.033  0.00  0.00           O+0
HETATM   64  C   UNK     0      -3.310   4.840  -0.848  0.00  0.00           C+0
HETATM   65  O   UNK     0      -3.550   6.207  -0.905  0.00  0.00           O+0
HETATM   66  C   UNK     0       0.498   2.590   0.590  0.00  0.00           C+0
HETATM   67  O   UNK     0       0.082   2.548   1.910  0.00  0.00           O+0
HETATM   68  C   UNK     0       2.012   2.829   0.517  0.00  0.00           C+0
HETATM   69  O   UNK     0       2.602   1.853   1.281  0.00  0.00           O+0
HETATM   70  H   UNK     0       6.391   0.275   5.686  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.086   1.142   4.742  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.714   1.868   4.842  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.969  -0.061   0.842  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.149  -1.510   1.479  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.956  -0.533   0.691  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.397   0.803  -1.453  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.963   1.793  -1.341  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.885   4.822  -1.133  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.753   3.135  -3.701  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.056   4.322  -3.164  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.790   5.868  -3.807  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.062   4.690   0.258  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.679   5.372   0.410  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.315   3.848   2.289  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.996   5.287   3.110  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.476   5.861   1.504  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.777   7.191   1.544  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.481   2.165  -0.325  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.866   0.639   0.473  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.551  -0.069  -0.724  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.761   0.639  -2.218  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.656  -0.617  -1.603  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.091  -0.792  -3.135  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.556  -1.376   0.375  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.384  -2.579   0.451  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.424  -5.472   0.520  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.668  -4.110  -1.105  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.661  -5.375  -1.843  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.596  -3.945  -2.949  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.638  -3.402  -0.205  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.094  -2.948  -0.143  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.520  -4.811  -2.054  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.271  -5.197  -2.509  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.175  -3.428  -2.559  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.793  -4.870  -4.059  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.608  -1.630  -0.514  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.888  -1.807  -0.879  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.095  -0.543  -2.974  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.767  -0.723  -1.597  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.052   2.105  -2.092  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.246   2.179  -4.027  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.594  -2.922   0.326  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.771  -3.733  -2.141  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.128  -5.152   0.423  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.644  -4.292   2.342  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.008  -3.657   2.174  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.816  -5.748   3.188  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.689  -4.757   2.581  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.915  -2.961   3.657  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.735  -0.722   2.722  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.236  -2.110   2.394  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.495   0.087   1.920  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.700   1.275   3.565  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.408   4.564  -0.295  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.821   4.094  -2.300  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.815   4.570  -1.825  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.504   6.421  -1.125  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.315   1.635   0.065  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.777   2.052   2.415  0.00  0.00           H+0
HETATM  130  H   UNK     0       2.182   3.856   0.901  0.00  0.00           H+0
HETATM  131  H   UNK     0       2.949   2.282   2.123  0.00  0.00           H+0
CONECT    1    2   70   71   72                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   73   74                                             
CONECT    6    5    7   45   75                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   48   76                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   68   77                                             
CONECT   11   10   12   14   78                                             
CONECT   12   11   13   79   80                                             
CONECT   13   12   81                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   66   82                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   64   83                                             
CONECT   18   17   19   21   84                                             
CONECT   19   18   20   85   86                                             
CONECT   20   19   87                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23   62   88                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   60   89                                             
CONECT   25   24   26   28   90                                             
CONECT   26   25   27   91   92                                             
CONECT   27   26   93                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30   58   94                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   56   95                                             
CONECT   32   31   33   35   96                                             
CONECT   33   32   34   97   98                                             
CONECT   34   33   99                                                       
CONECT   35   32   36                                                       
CONECT   36   35   37   54  100                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   52  101                                             
CONECT   39   38   40   42  102                                             
CONECT   40   39   41  103  104                                             
CONECT   41   40  105                                                       
CONECT   42   39   43                                                       
CONECT   43   42   44   50  106                                             
CONECT   44   43   45                                                       
CONECT   45   44   46    6  107                                             
CONECT   46   45   47   48  108                                             
CONECT   47   46  109                                                       
CONECT   48   46   49    8  110                                             
CONECT   49   48  111                                                       
CONECT   50   43   51   52  112                                             
CONECT   51   50  113                                                       
CONECT   52   50   53   38  114                                             
CONECT   53   52  115                                                       
CONECT   54   36   55   56  116                                             
CONECT   55   54  117                                                       
CONECT   56   54   57   31  118                                             
CONECT   57   56  119                                                       
CONECT   58   29   59   60  120                                             
CONECT   59   58  121                                                       
CONECT   60   58   61   24  122                                             
CONECT   61   60  123                                                       
CONECT   62   22   63   64  124                                             
CONECT   63   62  125                                                       
CONECT   64   62   65   17  126                                             
CONECT   65   64  127                                                       
CONECT   66   15   67   68  128                                             
CONECT   67   66  129                                                       
CONECT   68   66   69   10  130                                             
CONECT   69   68  131                                                       
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    5                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    8                                                            
CONECT   77   10                                                            
CONECT   78   11                                                            
CONECT   79   12                                                            
CONECT   80   12                                                            
CONECT   81   13                                                            
CONECT   82   15                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   19                                                            
CONECT   86   19                                                            
CONECT   87   20                                                            
CONECT   88   22                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   29                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   36                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   43                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
CONECT  116   54                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
CONECT  121   59                                                            
CONECT  122   60                                                            
CONECT  123   61                                                            
CONECT  124   62                                                            
CONECT  125   63                                                            
CONECT  126   64                                                            
CONECT  127   65                                                            
CONECT  128   66                                                            
CONECT  129   67                                                            
CONECT  130   68                                                            
CONECT  131   69                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  274    0
END
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3D PDB for NP0014812 (6-O-acetyl-α-cyclodextrin)

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SMILES for NP0014812 (6-O-acetyl-α-cyclodextrin)
[H]OC([H])([H])[C@@]1([H])O[C@]2([H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])O[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])O[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])O[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])O[H])O[C@@]1([H])[C@]([H])(O[H])[C@@]2([H])O[H]
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INCHI for NP0014812 (6-O-acetyl-α-cyclodextrin)
InChI=1S/C38H62O31/c1-8(44)57-7-14-32-20(50)26(56)38(63-14)68-31-13(6-43)61-36(24(54)18(31)48)66-29-11(4-41)59-34(22(52)16(29)46)64-27-9(2-39)58-33(21(51)15(27)45)65-28-10(3-40)60-35(23(53)17(28)47)67-30-12(5-42)62-37(69-32)25(55)19(30)49/h9-43,45-56H,2-7H2,1H3/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36+,37-,38+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
[(1S,5R,6S,10R,11S,15R,16S,20R,21S,25R,26S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-Dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2,.2,.2,.2,.2,]dotetracontan-5-yl]methyl acetic acidGenerator
6-O-Acetyl-a-cyclodextrinGenerator
6-O-Acetyl-α-cyclodextrinGenerator
Chemical FormulaC38H62O31
Average Mass1014.8830 Da
Monoisotopic Mass1014.32751 Da
IUPAC Name[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate
Traditional Name[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC[C@H]1OC2O[C@@H]3[C@@H](CO)OC(O[C@@H]4[C@@H](CO)OC(O[C@@H]5[C@@H](CO)OC(O[C@@H]6[C@@H](CO)OC(O[C@@H]7[C@@H](CO)OC(O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
InChI Identifier
InChI=1S/C38H62O31/c1-8(44)57-7-14-32-20(50)26(56)38(63-14)68-31-13(6-43)61-36(24(54)18(31)48)66-29-11(4-41)59-34(22(52)16(29)46)64-27-9(2-39)58-33(21(51)15(27)45)65-28-10(3-40)60-35(23(53)17(28)47)67-30-12(5-42)62-37(69-32)25(55)19(30)49/h9-43,45-56H,2-7H2,1H3/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33?,34?,35?,36?,37?,38?/m1/s1
InChI KeyYWBCZVONXLGWHV-SDVIBVGKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anabaena sp. XSPORK2ANPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.1ALOGPS
logP-10ChemAxon
logS-0.23ALOGPS
pKa (Strongest Acidic)11.56ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count30ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area480.97 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity203.63 m³·mol⁻¹ChemAxon
Polarizability94.07 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA027385  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146683719  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References