NP-MRD: Showing NP-Card for methyl (2s,3s,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-{[(2s,3s,4s,5r,6r)-4,5-bis(acetyloxy)-6-[(1s)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate (NP0149282)

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Record Information

Version

2.0

Created at

2022-09-02 05:09:08 UTC

Updated at

2022-09-02 05:09:08 UTC

NP-MRD ID

NP0149282

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2s,3s,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-{[(2s,3s,4s,5r,6r)-4,5-bis(acetyloxy)-6-[(1s)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate

Description

Methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(1S)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(1S)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207092D          

 49 50  0  0  1  0            999 V2000
   -4.8395    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.7954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3645   -0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.5099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1270   -1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.7954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1270   -0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9520   -0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3480   -0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.7954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230   -1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.2243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9520   -2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.2243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6020   -2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364   -3.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489   -2.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.5099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4270   -1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645   -2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 40 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END

     RDKit          3D

 89 90  0  0  0  0  0  0  0  0999 V2000
    4.5740    1.8343   -5.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    1.4888   -3.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    0.2992   -3.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861   -0.4973   -4.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -0.0594   -2.0785 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4129   -1.2963   -2.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -1.6031   -0.7780 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8758   -0.6686   -0.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -1.2216   -0.5839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2133   -0.8502   -1.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4131   -1.9286   -2.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -1.6392   -3.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -0.2536   -1.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -0.4898   -0.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4445   -0.0106   -0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2900   -0.8139   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6729   -0.4948   -1.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6465   -1.0847   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0690   -0.7427   -1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3311   -1.9171   -2.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209    1.3654   -0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269    2.1704    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4110    3.6475    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387    1.6921    1.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    0.0211    0.6686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7049    0.2368    1.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    1.4922    2.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682    1.7842    3.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    2.3733    1.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088   -1.0472    0.7580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1460   -0.5416    1.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -1.2081    2.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.7452    4.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -2.1970    3.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365   -1.5350    0.2875 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5819   -1.9905    1.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -2.9934    2.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -3.4475    3.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.4726    1.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2764    0.1556    1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567    1.0738    2.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392    1.3535    3.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.6747    2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025    0.1068   -1.0333 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7907    1.3073   -1.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    1.4546   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6953    2.8364   -1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    0.4282   -1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507    2.8023   -4.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    2.0641   -5.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    1.1194   -5.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    0.6918   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -2.6431   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -2.3404   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -0.1024   -2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -0.7130   -4.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -2.4367   -4.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -1.4322   -3.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930   -1.6150   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -0.2668    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1467   -1.8904   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384   -0.5163   -2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5755   -1.6745   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5589   -0.5043   -2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1925    0.0454   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284    3.7414   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221    4.2174    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881    3.9996   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    0.9202    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4964    1.5510    4.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    2.8742    3.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8100   -1.5426    4.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -0.5333    3.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580    0.1777    4.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -2.1053   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.7476    3.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -4.3717    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171   -2.7303    4.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    0.5336    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186    0.4598    3.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    1.6107    4.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888    2.2398    3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570   -0.7314   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    3.3160   -2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213    2.7894   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642    3.4358   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
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  6  5  1  0
  5 45  1  0
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 47 48  1  0
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 37 38  1  0
 37 39  2  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  1  0
  9 10  1  0
 35  7  1  0
 12 57  1  0
 12 58  1  0
 12 59  1  0
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 14 60  1  1
 15 61  1  1
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 16 63  1  0
 19 64  1  0
 19 65  1  0
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 23 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  6
 28 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  1
 33 75  1  0
 33 76  1  0
 33 77  1  0
  9 55  1  6
  7 54  1  6
  5 53  1  1
 45 86  1  6
 48 87  1  0
 48 88  1  0
 48 89  1  0
 40 82  1  6
 43 83  1  0
 43 84  1  0
 43 85  1  0
 35 78  1  6
 38 79  1  0
 38 80  1  0
 38 81  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
M  END


  Mrv1652309022207092D          

 49 50  0  0  1  0            999 V2000
   -4.8395    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.7954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3645   -0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.5099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1270   -1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.7954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1270   -0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9520   -0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3480   -0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.7954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230   -1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.2243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9520   -2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.2243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6020   -2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364   -3.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489   -2.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.5099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4270   -1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645   -2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 40 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0149282

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O20/c1-11(30)40-10-18(41-12(2)31)19-20(42-13(3)32)22(44-15(5)34)25(28(39-9)47-19)49-29-26(46-17(7)36)23(45-16(6)35)21(43-14(4)33)24(48-29)27(37)38-8/h18-26,28-29H,10H2,1-9H3/t18-,19+,20+,21-,22-,23-,24-,25-,26+,28-,29+/m0/s1

> <INCHI_KEY>
MXXVAQCPDCTPOB-UONCAKAGSA-N

> <FORMULA>
C29H40O20

> <MOLECULAR_WEIGHT>
708.619

> <EXACT_MASS>
708.211293688

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
65.94019239717039

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(1S)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
-1.1365368356666687

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.786794916549755

> <JCHEM_POLAR_SURFACE_AREA>
247.31999999999996

> <JCHEM_REFRACTIVITY>
147.74740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(1S)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.034   1.183   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.264  -0.151   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.724  -0.151   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.954   1.183   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.954  -1.485   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.414  -1.485   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.644  -2.818   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.104  -2.818   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -1.485   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.104  -0.151   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.644  -0.151   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.414   1.183   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   1.183   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.206   1.183   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.976   2.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.206   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.104   5.184   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.644   5.184   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334   6.517   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.516   2.516   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.286   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.516   5.184   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.826   3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.976  -0.151   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.516  -0.151   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.286  -1.485   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.826  -1.485   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.516  -2.818   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.206  -1.485   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.976  -2.818   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.206  -4.152   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  -4.152   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.976  -5.486   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.414  -4.152   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.644  -5.486   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.414  -6.819   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.954  -6.819   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.644  -8.153   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.954  -4.152   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.724  -5.486   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.095  -6.117   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.034  -6.819   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.865  -4.783   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.724  -2.818   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.264  -2.818   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.034  -4.152   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.264  -5.486   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.574  -4.152   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   35                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   14   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25    9   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    7   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40    5   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(1S)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylic acid	Generator

Chemical Formula

C₂₉H₄₀O₂₀

Average Mass

708.6190 Da

Monoisotopic Mass

708.21129 Da

IUPAC Name

methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(1S)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate

Traditional Name

methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(1S)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate

CAS Registry Number

Not Available

SMILES

CO[C@H]1O[C@H]([C@H](COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(=O)OC

InChI Identifier

InChI=1S/C29H40O20/c1-11(30)40-10-18(41-12(2)31)19-20(42-13(3)32)22(44-15(5)34)25(28(39-9)47-19)49-29-26(46-17(7)36)23(45-16(6)35)21(43-14(4)33)24(48-29)27(37)38-8/h18-26,28-29H,10H2,1-9H3/t18-,19+,20+,21-,22-,23-,24-,25-,26+,28-,29+/m0/s1

InChI Key

MXXVAQCPDCTPOB-UONCAKAGSA-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 o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Disaccharide
Glycosyl compound
O-glycosyl compound
Pyran
Oxane
Methyl ester
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.99	ALOGPS
logP	-1.1	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	247.32 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	147.75 m³·mol⁻¹	ChemAxon
Polarizability	65.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

163049733

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2s,3s,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-{[(2s,3s,4s,5r,6r)-4,5-bis(acetyloxy)-6-[(1s)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate (NP0149282)

MOL for NP0149282 (methyl (2s,3s,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-{[(2s,3s,4s,5r,6r)-4,5-bis(acetyloxy)-6-[(1s)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate)

3D MOL for NP0149282 (methyl (2s,3s,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-{[(2s,3s,4s,5r,6r)-4,5-bis(acetyloxy)-6-[(1s)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate)

3D SDF for NP0149282 (methyl (2s,3s,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-{[(2s,3s,4s,5r,6r)-4,5-bis(acetyloxy)-6-[(1s)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate)

3D-SDF for NP0149282 (methyl (2s,3s,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-{[(2s,3s,4s,5r,6r)-4,5-bis(acetyloxy)-6-[(1s)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate)

PDB for NP0149282 (methyl (2s,3s,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-{[(2s,3s,4s,5r,6r)-4,5-bis(acetyloxy)-6-[(1s)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate)

3D PDB for NP0149282 (methyl (2s,3s,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-{[(2s,3s,4s,5r,6r)-4,5-bis(acetyloxy)-6-[(1s)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate)

SMILES for NP0149282 (methyl (2s,3s,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-{[(2s,3s,4s,5r,6r)-4,5-bis(acetyloxy)-6-[(1s)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate)

INCHI for NP0149282 (methyl (2s,3s,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-{[(2s,3s,4s,5r,6r)-4,5-bis(acetyloxy)-6-[(1s)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate)

Structure for NP0149282 (methyl (2s,3s,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-{[(2s,3s,4s,5r,6r)-4,5-bis(acetyloxy)-6-[(1s)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate)

3D Structure for NP0149282 (methyl (2s,3s,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-{[(2s,3s,4s,5r,6r)-4,5-bis(acetyloxy)-6-[(1s)-1,2-bis(acetyloxy)ethyl]-2-methoxyoxan-3-yl]oxy}oxane-2-carboxylate)