NP-MRD: Showing NP-Card for CP 91244 (NP0061655)

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Record Information

Version

2.0

Created at

2022-04-28 06:24:17 UTC

Updated at

2022-04-28 06:24:17 UTC

NP-MRD ID

NP0061655

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CP 91244

Description

2-[(2S,3S,4R,5S,6S)-2-hydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2R,2'R,3'R,5S,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-{[(2S,5R,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]ethyl]-4-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-methoxy-3-methyloxan-2-yl]acetic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. CP 91244 is found in Actinomadura roseirufa and Actinomadura roseorufa ATCC 53869. Based on a literature review very few articles have been published on 2-[(2S,3S,4R,5S,6S)-2-hydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2R,2'R,3'R,5S,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-{[(2S,5R,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]ethyl]-4-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-methoxy-3-methyloxan-2-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208242D          

 69 76  0  0  1  0            999 V2000
    2.9195   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6820   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6820   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7445   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    1.5751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1522    1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470    2.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    2.9012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0616    2.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    3.5257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1462    4.3289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5595    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    4.2172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8643    3.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    4.4056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2257    5.1954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0289    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936    4.7823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3552    3.9926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5520    3.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    3.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    3.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    5.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    4.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    5.4671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7707    5.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    6.6053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2169    7.1041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4564    6.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    5.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    7.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    8.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346    6.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411   -2.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585   -2.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -3.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870   -2.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -4.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9195   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -6.0177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695   -5.3033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6820   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  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
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  6 10  1  1  0  0  0
 10 11  1  1  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 16 19  1  6  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  6  0  0  0
 22 24  1  6  0  0  0
 22 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  6  0  0  0
 28 30  1  1  0  0  0
 28 31  1  6  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
 31 35  1  1  0  0  0
 34 36  1  6  0  0  0
 36 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  1  0  0  0  0
 36 41  1  6  0  0  0
 40 42  1  1  0  0  0
 40 43  1  6  0  0  0
 39 44  1  1  0  0  0
 37 45  1  1  0  0  0
 32 46  1  6  0  0  0
 47 46  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 50 53  1  6  0  0  0
 53 54  1  0  0  0  0
 49 55  1  6  0  0  0
  4 56  1  1  0  0  0
  4 57  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
  3 61  1  6  0  0  0
 62  1  1  1  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 62 67  1  0  0  0  0
 66 68  1  1  0  0  0
 65 69  1  6  0  0  0
M  END

     RDKit          3D

155162  0  0  0  0  0  0  0  0999 V2000
    5.1146    4.6789    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512    3.4033    0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053    2.7139   -0.8401 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1811    1.3570   -0.9166 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6973    1.4217   -1.2309 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0331    1.9897    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    0.0128   -1.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8120    0.0519   -1.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -0.0957   -2.0571 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0420    1.1164   -2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    0.8855   -1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -0.3716   -0.8335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4048    0.0145    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   -1.2739   -0.6251 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.2122   -1.9275   -1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268   -1.8742    0.0923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4427   -3.1839    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249   -1.6563    0.7682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1262   -0.6492    0.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9031   -0.0953    1.1878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3684   -0.0430    0.8503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5110    0.7315   -0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8300    1.1975   -0.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9742    2.1796   -1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2031    1.8821    0.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7320    0.0149   -0.5239 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9662    0.0897    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0451   -1.3075   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0186   -1.3834    0.6940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7411   -1.8436    1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6269   -0.8399    2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1276   -1.2219    2.1847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6856   -2.1127    3.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054   -1.4750    3.9647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2223   -1.7048    5.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -2.5281    6.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -1.9984    6.0136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9335   -3.0390    6.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -2.7086    7.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -1.4538    4.6153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2239   -1.8861    4.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -1.9982    3.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492   -0.7961    0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -1.0274   -1.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -0.6997   -3.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -1.6954   -2.9225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9765   -2.3949   -1.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -0.7706   -2.4862 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0188   -0.0147   -3.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521    0.7048    0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853    0.7905    0.8388 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4730    1.5867    2.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713   -0.5828    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553   -1.0085    2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053   -0.2456    2.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928   -2.2425    2.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803    1.3243   -0.0058 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4187    0.1987   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3342    2.4551   -0.8928 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6056    2.1032   -2.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753    3.0549   -2.8620 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6661    2.4158   -3.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    1.1762   -4.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174    1.3765   -4.8689 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2613    0.7980   -6.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    2.8305   -5.1018 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4433    2.8649   -5.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516    3.5928   -3.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    5.2084    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731    4.6553   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    5.2773   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5362    3.3990   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345    0.7803   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    2.0843   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    2.9730   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988    1.3428    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    2.0414    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208242D          

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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  6  0  0  0
 40 42  1  1  0  0  0
 40 43  1  6  0  0  0
 39 44  1  1  0  0  0
 37 45  1  1  0  0  0
 32 46  1  6  0  0  0
 47 46  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 50 53  1  6  0  0  0
 53 54  1  0  0  0  0
 49 55  1  6  0  0  0
  4 56  1  1  0  0  0
  4 57  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
  3 61  1  6  0  0  0
 62  1  1  1  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 62 67  1  0  0  0  0
 66 68  1  1  0  0  0
 65 69  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0061655

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1CC[C@H](O[C@@H]2C[C@@H](O[C@H]2[C@@]2(C)CC[C@H](O2)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)[C@@H]3O[C@@](O)(CC(O)=O)[C@@H](C)[C@@H](O[C@H]4CC[C@H](O)[C@@H](C)O4)[C@@H]3OC)O2)[C@H]2O[C@](C)(O)[C@H](C)C[C@@H]2C)O[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C51H86O18/c1-25-21-26(2)49(10,56)66-41(25)35-22-36(62-39-16-14-34(58-11)31(7)61-39)46(63-35)48(9)18-17-37(65-48)47(8)19-20-50(69-47)23-33(53)27(3)42(67-50)28(4)43-45(59-12)44(29(5)51(57,68-43)24-38(54)55)64-40-15-13-32(52)30(6)60-40/h25-37,39-46,52-53,56-57H,13-24H2,1-12H3,(H,54,55)/t25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,36+,37-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50+,51-/m0/s1

> <INCHI_KEY>
NLGXJISKNBGDRK-RIFZPZRFSA-N

> <FORMULA>
C51H86O18

> <MOLECULAR_WEIGHT>
987.231

> <EXACT_MASS>
986.581415929

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
106.03630957930491

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,3S,4R,5S,6S)-2-hydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2R,2'R,3'R,5S,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-{[(2S,5R,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-4-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-methoxy-3-methyloxan-2-yl]acetic acid

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
5.0812723593333295

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.600477002111035

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9336238134331185

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928958189230456

> <JCHEM_POLAR_SURFACE_AREA>
228.97999999999996

> <JCHEM_REFRACTIVITY>
245.55040000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R,5S,6S)-2-hydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2R,2'R,3'R,5S,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-{[(2S,5R,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-4-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-methoxy-3-methyloxan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0       5.450  -7.232   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.680  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.140  -5.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.370  -4.565   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.140  -3.231   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.680  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.450  -4.565   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.990  -4.565   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.760  -5.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.450  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.990  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.140  -0.564   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.450   3.437   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.530   1.717   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.641   2.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.151   3.245   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.328   4.774   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.927   5.415   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.115   4.282   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.403   6.880   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.079   6.581   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.273   8.081   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.044   8.878   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.210   7.872   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.613   6.452   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.709   8.224   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.155   9.698   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.654  10.050   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.708   8.927   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.263   7.453   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.764   7.101   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.721   6.956   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.667   5.967   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.207   9.279   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.100  10.821   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.693   8.677   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.886  10.205   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.305  10.802   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.498  12.330   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.272  13.261   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.852  12.664   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.659  11.136   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.465  14.789   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.238  15.720   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.918  12.927   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.010  -5.288   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.010  -3.842   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.296  -4.658   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.242  -6.197   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.656  -3.935   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.370  -7.232   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.680  -8.566   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.450  -9.899   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.680 -11.233   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.140 -11.233   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.370  -9.899   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       3.140  -8.566   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       0.830  -9.899   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       2.370 -12.567   0.000  0.00  0.00           O+0
CONECT    1    2   62                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   61                                                  
CONECT    4    3    5   56   57                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20   23                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22   14                                                       
CONECT   24   22                                                            
CONECT   25   22   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28   25                                                       
CONECT   30   28                                                            
CONECT   31   28   32   35                                                  
CONECT   32   31   33   46                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   31                                                       
CONECT   36   34   37   41                                                  
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42   43                                             
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   39                                                            
CONECT   45   37                                                            
CONECT   46   32   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
CONECT   53   50   54                                                       
CONECT   54   53                                                            
CONECT   55   49                                                            
CONECT   56    4                                                            
CONECT   57    4   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61    3                                                            
CONECT   62    1   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   69                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66   62                                                       
CONECT   68   66                                                            
CONECT   69   65                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  152    0
END

View in JSmol

Synonyms

Value	Source
2-[(2S,3S,4R,5S,6S)-2-Hydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2R,2'r,3'r,5S,5'r)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-{[(2S,5R,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-4-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-methoxy-3-methyloxan-2-yl]acetate	Generator

Chemical Formula

C₅₁H₈₆O₁₈

Average Mass

987.2310 Da

Monoisotopic Mass

986.58142 Da

IUPAC Name

Traditional Name

[(2S,3S,4R,5S,6S)-2-hydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2R,2'R,3'R,5S,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-{[(2S,5R,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-4-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-methoxy-3-methyloxan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CC[C@H](O[C@@H]2C[C@@H](O[C@H]2[C@@]2(C)CC[C@H](O2)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)[C@@H]3O[C@@](O)(CC(O)=O)[C@@H](C)[C@@H](O[C@H]4CC[C@H](O)[C@@H](C)O4)[C@@H]3OC)O2)[C@H]2O[C@](C)(O)[C@H](C)C[C@@H]2C)O[C@@H]1C

InChI Identifier

InChI=1S/C51H86O18/c1-25-21-26(2)49(10,56)66-41(25)35-22-36(62-39-16-14-34(58-11)31(7)61-39)46(63-35)48(9)18-17-37(65-48)47(8)19-20-50(69-47)23-33(53)27(3)42(67-50)28(4)43-45(59-12)44(29(5)51(57,68-43)24-38(54)55)64-40-15-13-32(52)30(6)60-40/h25-37,39-46,52-53,56-57H,13-24H2,1-12H3,(H,54,55)/t25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,36+,37-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50+,51-/m0/s1

InChI Key

NLGXJISKNBGDRK-RIFZPZRFSA-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
Actinomadura roseirufa	LOTUS Database	35616633
Actinomadura roseorufa ATCC 53869	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Ketal
Oxane
Monosaccharide
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.34	ALOGPS
logP	5.08	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	228.98 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	245.55 m³·mol⁻¹	ChemAxon
Polarizability	106.04 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163053197

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for CP 91244 (NP0061655)

MOL for NP0061655 (CP 91244)

3D MOL for NP0061655 (CP 91244)

3D SDF for NP0061655 (CP 91244)

3D-SDF for NP0061655 (CP 91244)

PDB for NP0061655 (CP 91244)

3D PDB for NP0061655 (CP 91244)

SMILES for NP0061655 (CP 91244)

INCHI for NP0061655 (CP 91244)

Structure for NP0061655 (CP 91244)

3D Structure for NP0061655 (CP 91244)