NP-MRD: Showing NP-Card for (2r,3s,4s,5r,6r)-2-[(acetyloxy)methyl]-5-{[(2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(2s,3s,4r,5r)-2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxyoxan-3-yl benzoate (NP0282833)

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Record Information

Version

2.0

Created at

2022-09-09 09:49:36 UTC

Updated at

2022-09-09 09:49:36 UTC

NP-MRD ID

NP0282833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4s,5r,6r)-2-[(acetyloxy)methyl]-5-{[(2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(2s,3s,4r,5r)-2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxyoxan-3-yl benzoate

Description

Telephiose D belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (2r,3s,4s,5r,6r)-2-[(acetyloxy)methyl]-5-{[(2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(2s,3s,4r,5r)-2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxyoxan-3-yl benzoate was first documented in 2009 (PMID: 19459299). Based on a literature review very few articles have been published on Telephiose D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211492D          

 59 63  0  0  1  0            999 V2000
    7.7141    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170   -0.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551    0.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4440   -0.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -0.0226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0850   -0.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -1.4203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1470   -1.5919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6990   -0.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -2.3765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2089   -2.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7609   -1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -1.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679   -2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1199   -1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9269   -1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1818   -2.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298   -3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228   -2.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -2.9896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1048   -3.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -4.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -5.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -5.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557   -5.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -2.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -2.0334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9810   -1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8769   -1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -2.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -0.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -5.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5315   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -4.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    0.7620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5752    0.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    1.3751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6792    2.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    1.2036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2932    1.8167    0.0000 O   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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  6  0  0  0
 32 31  1  6  0  0  0
 32 33  1  1  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  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 32 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
  8 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
  6 58  1  0  0  0  0
 58 59  1  6  0  0  0
M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
   -2.8491    0.4631    5.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.6889    5.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    1.1918    4.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827    0.3485    5.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    0.4557    5.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -0.3497    4.3899 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6085    0.0885    3.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.8496    2.2482 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7416   -0.2349    1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -0.2719    0.2690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3380   -1.3402   -0.8499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5210   -1.2098   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -0.9730   -1.7452 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9105   -1.7715   -1.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -2.6619   -2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -2.7149   -3.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -3.5116   -1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455   -4.3586   -2.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123   -5.1879   -2.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423   -5.2022   -1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600   -4.3660   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656   -3.5227   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    0.5099   -1.7124 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6831    0.9300   -3.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    0.2620   -3.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    0.5608   -4.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654   -0.1474   -4.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    1.4259   -5.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    1.2495   -1.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084    0.9934   -0.4092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7503    2.1393    0.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193    2.9124    0.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3309    4.1046    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    3.7095    2.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    4.6463    3.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    4.1924    4.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    5.8689    3.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    2.3425    1.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978    3.2769    1.1931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2718    2.6075    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786    1.8455    2.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034    4.0404   -0.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8455    5.4135    0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    3.5355   -0.6769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8233    2.6145   -1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486    2.6869   -2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325    3.6695   -3.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966    1.5905   -3.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    1.5908   -5.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    0.5685   -6.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   -0.5154   -5.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877   -0.5225   -4.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    0.5044   -3.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -1.9174    2.4027 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1301   -3.0919    2.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189   -1.4612    3.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8413   -1.0468    2.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -0.3772    4.0554 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5246   -0.6480    5.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    0.6548    7.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590   -0.5841    5.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588    1.1874    5.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    0.0805    6.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    1.5312    5.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -1.4144    4.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -1.2988    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925   -0.7044    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   -2.3457   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871   -1.3128   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -1.2041   -2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538   -4.3504   -3.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066   -5.8552   -3.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985   -5.8561   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580   -4.3867    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -2.8738   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    0.6883   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    2.0336   -2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    0.8595   -3.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263   -1.2441   -4.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927    0.0832   -4.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.2071   -5.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    0.7574   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    4.6402    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233    4.8724    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    5.0260    5.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076    3.4259    5.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316    3.7747    4.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    3.9649    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9958    3.4584    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789    2.0289    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5563    1.3518    2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530    3.7773   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197    5.6462    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    4.4057   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    2.4576   -5.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58104  1  6
 59105  1  0
M  END


  Mrv1652309092211492D          

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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
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 35 36  1  0  0  0  0
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 32 38  1  0  0  0  0
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 32 44  1  0  0  0  0
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 46 48  1  0  0  0  0
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 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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  8 54  1  0  0  0  0
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 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
  6 58  1  0  0  0  0
 58 59  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0282833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@]3(COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)C3=CC=CC=C3)O[C@H](COC(C)=O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O21/c1-18(40)50-15-24-26(43)28(45)29(46)36(53-24)56-32-30(47)31(55-34(48)21-10-6-4-7-11-21)25(16-51-19(2)41)54-37(32)59-38(17-52-20(3)42)33(27(44)23(14-39)58-38)57-35(49)22-12-8-5-9-13-22/h4-13,23-33,36-37,39,43-47H,14-17H2,1-3H3/t23-,24-,25-,26-,27-,28+,29-,30+,31-,32-,33+,36+,37-,38+/m1/s1

> <INCHI_KEY>
PUWLRRADCSQSRF-WQTBDPKUSA-N

> <FORMULA>
C38H46O21

> <MOLECULAR_WEIGHT>
838.765

> <EXACT_MASS>
838.253158501

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
80.10568953012273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(2S,3S,4R,5R)-2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxyoxan-3-yl benzoate

> <JCHEM_LOGP>
0.014305318999997943

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.638852395159446

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.071835063867873

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814535053175986

> <JCHEM_POLAR_SURFACE_AREA>
299.03000000000003

> <JCHEM_REFRACTIVITY>
188.2859

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(2S,3S,4R,5R)-2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxyoxan-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      14.400   2.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.369   1.286   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.845  -0.179   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      11.863   1.606   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.832   0.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.326   0.782   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.296  -0.362   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.789  -0.042   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.759  -1.187   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.235  -2.651   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.741  -2.971   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.771  -1.827   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.217  -4.436   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.723  -4.756   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.754  -3.612   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.278  -2.147   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.260  -3.932   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.290  -2.788   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.797  -3.108   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.273  -4.572   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.242  -5.717   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.736  -5.397   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.186  -5.581   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.662  -7.045   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.632  -8.190   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.108  -9.654   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.614  -9.974   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.077 -10.799   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.680  -5.260   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.204  -3.796   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.698  -3.476   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.637  -3.476   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.131  -3.796   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.900  -2.651   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.406  -2.971   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.424  -1.187   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.913  -5.525   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.437  -6.990   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.343  -8.236   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.716  -9.643   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.897  -6.990   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.992  -8.236   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.421  -5.525   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.043  -5.049   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.188  -6.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.867  -7.586   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.652  -5.604   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.797  -6.634   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.261  -6.158   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.581  -4.652   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.437  -3.622   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.972  -4.098   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.313   1.422   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.807   1.743   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       7.344   2.567   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.868   4.031   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       8.850   2.247   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.881   3.391   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   58                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   54                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   13   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30                                                       
CONECT   30   29   10   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   38   44                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   32   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
CONECT   54    8   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56    6   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆O₂₁

Average Mass

838.7650 Da

Monoisotopic Mass

838.25316 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@]3(COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)C3=CC=CC=C3)O[C@H](COC(C)=O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C38H46O21/c1-18(40)50-15-24-26(43)28(45)29(46)36(53-24)56-32-30(47)31(55-34(48)21-10-6-4-7-11-21)25(16-51-19(2)41)54-37(32)59-38(17-52-20(3)42)33(27(44)23(14-39)58-38)57-35(49)22-12-8-5-9-13-22/h4-13,23-33,36-37,39,43-47H,14-17H2,1-3H3/t23-,24-,25-,26-,27-,28+,29-,30+,31-,32-,33+,36+,37-,38+/m1/s1

InChI Key

PUWLRRADCSQSRF-WQTBDPKUSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Ketal
Monocyclic benzene moiety
Benzenoid
Oxane
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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

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

102089659

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li J, Feng L, Dai J, Wang R, Nohara T: [Chemical constituents from Polygala telephioides]. Zhongguo Zhong Yao Za Zhi. 2009 Feb;34(4):402-5. [PubMed:19459299 ]
LOTUS database [Link]

Showing NP-Card for (2r,3s,4s,5r,6r)-2-[(acetyloxy)methyl]-5-{[(2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(2s,3s,4r,5r)-2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxyoxan-3-yl benzoate (NP0282833)

MOL for NP0282833 ((2r,3s,4s,5r,6r)-2-[(acetyloxy)methyl]-5-{[(2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(2s,3s,4r,5r)-2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxyoxan-3-yl benzoate)

3D MOL for NP0282833 ((2r,3s,4s,5r,6r)-2-[(acetyloxy)methyl]-5-{[(2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(2s,3s,4r,5r)-2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxyoxan-3-yl benzoate)

3D SDF for NP0282833 ((2r,3s,4s,5r,6r)-2-[(acetyloxy)methyl]-5-{[(2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(2s,3s,4r,5r)-2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxyoxan-3-yl benzoate)

3D-SDF for NP0282833 ((2r,3s,4s,5r,6r)-2-[(acetyloxy)methyl]-5-{[(2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(2s,3s,4r,5r)-2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxyoxan-3-yl benzoate)

PDB for NP0282833 ((2r,3s,4s,5r,6r)-2-[(acetyloxy)methyl]-5-{[(2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(2s,3s,4r,5r)-2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxyoxan-3-yl benzoate)

3D PDB for NP0282833 ((2r,3s,4s,5r,6r)-2-[(acetyloxy)methyl]-5-{[(2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(2s,3s,4r,5r)-2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxyoxan-3-yl benzoate)

SMILES for NP0282833 ((2r,3s,4s,5r,6r)-2-[(acetyloxy)methyl]-5-{[(2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(2s,3s,4r,5r)-2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxyoxan-3-yl benzoate)

INCHI for NP0282833 ((2r,3s,4s,5r,6r)-2-[(acetyloxy)methyl]-5-{[(2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(2s,3s,4r,5r)-2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxyoxan-3-yl benzoate)

Structure for NP0282833 ((2r,3s,4s,5r,6r)-2-[(acetyloxy)methyl]-5-{[(2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(2s,3s,4r,5r)-2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxyoxan-3-yl benzoate)

3D Structure for NP0282833 ((2r,3s,4s,5r,6r)-2-[(acetyloxy)methyl]-5-{[(2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(2s,3s,4r,5r)-2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxyoxan-3-yl benzoate)