NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate (NP0210374)

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Record Information

Version

1.0

Created at

2022-09-05 08:09:13 UTC

Updated at

2022-09-05 08:09:13 UTC

NP-MRD ID

NP0210374

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

Description

Cyclopassifloside VII belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Cyclopassifloside VII is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, cyclopassifloside VII has been detected, but not quantified in, fruits. 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate is found in Passiflora edulis. It was first documented in 2000 (PMID: 11413487). This could make cyclopassifloside VII a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241210492D          

 50 55  0  0  0  0            999 V2000
   -3.2473    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    2.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    2.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    3.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    3.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    3.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    2.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    4.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    4.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    5.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    4.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    1.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    2.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -0.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -1.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -1.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -2.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459   -3.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459   -3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -4.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -3.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -4.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6772   -3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -5.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -4.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -2.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  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
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
   -8.4914   -0.9208   -2.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6730    0.2309   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5750    1.3002   -2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2954    0.8302   -1.3281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6874    1.2587   -2.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6100    2.0137   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105    2.7899   -0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5461   -0.2794   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829    0.0724   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -1.0218    0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2477   -2.1602   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -1.3609    1.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012   -0.3933    0.9170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4251    0.7772    1.8319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5581    0.5127    2.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    0.9211    2.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -0.1917    2.4496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8359   -0.7195    3.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    0.2881    1.6041 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2471   -0.0178    2.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915   -0.5769    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -0.2546   -0.1631 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5314    0.2337   -0.7578 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4502    0.1374   -2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -0.7192   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196   -1.7573    0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9330   -0.5224   -0.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054   -1.4593   -0.3208 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8132   -0.9020    0.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4297    0.2209    0.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4169    0.7418    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3448   -0.2732    1.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5491    1.1256   -1.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0385    2.3965   -1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5277    2.0420   -0.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4961    2.7172   -1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    0.6816   -0.3166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1182    0.6458   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -0.0812    0.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3044   -1.5344    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -2.1265    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -1.1750    1.7303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9251   -1.9778    2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3683   -1.0543   -3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4063   -1.8825   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6078   -0.7794   -3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0920   -0.1495   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1155    1.8513   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3522    0.8191   -2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1341    1.7399    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3172    2.6990   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2188   -0.6188    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5665   -1.1333   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5988    0.4267   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242   -2.2592   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2993   -1.9714   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7457   -2.1644    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.0427   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323    1.7286    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704    1.0198    3.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    0.9586    3.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    1.8756    2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -1.7251    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -0.7643    4.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140    0.0490    4.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2730    0.0484    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0686   -1.2751   -2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    0.7019   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0762   -2.6161   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4330   -3.1557   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211    1.6374    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    3.2673   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0768    3.4281    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8259    1.4910   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 44  1  0
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 18 76  1  0
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 19 78  1  6
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 21 81  1  0
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 22 83  1  6
 45104  1  0
 45105  1  0
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 48108  1  0
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 50110  1  0
 50111  1  0
 50112  1  0
 42102  1  1
 43103  1  0
 41100  1  0
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 39 98  1  1
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 24 84  1  0
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 28 87  1  1
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 33 92  1  1
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 35 94  1  6
 36 95  1  0
 37 96  1  6
 38 97  1  0
M  END


  Mrv0541 02241210492D          

 50 55  0  0  0  0            999 V2000
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   -3.2473    0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1058    2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    2.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    3.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    3.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    3.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    2.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    4.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    4.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    5.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    4.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    1.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    2.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -0.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -1.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -1.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -2.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459   -3.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459   -3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -4.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -3.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -4.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6772   -3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -5.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -4.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -2.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  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
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H62O13/c1-18(2)36(48,17-39)12-10-33(5,47)28-19(40)14-32(4)21-7-8-22-34(6,30(46)50-29-27(45)26(44)25(43)20(15-38)49-29)23(41)13-24(42)37(22)16-35(21,37)11-9-31(28,32)3/h18-29,38-45,47-48H,7-17H2,1-6H3

> <INCHI_KEY>
MOYBUGGNPKXCHY-UHFFFAOYSA-N

> <FORMULA>
C37H62O13

> <MOLECULAR_WEIGHT>
714.8804

> <EXACT_MASS>
714.41904207

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
77.86255159820062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-[2,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-1.1622058269999997

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.061281423007511

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.178556722361039

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978593239566216

> <JCHEM_POLAR_SURFACE_AREA>
237.82999999999996

> <JCHEM_REFRACTIVITY>
177.83070000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.062   1.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.062   0.154   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.728  -0.617   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.397   0.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.397   1.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.728   2.463   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.064  -0.617   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.734   0.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.734   1.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.064   2.463   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.595   2.463   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.595   3.997   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.734   4.763   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.064   3.997   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.051   1.991   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.948   3.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.051   4.467   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.051   6.009   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.715   6.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.387   6.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.723   6.009   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.059   6.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.395   6.009   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.731   6.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.395   4.467   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.288   8.116   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.830   8.116   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.059   9.451   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.051   7.550   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.595   5.539   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.489   3.232   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.595   0.922   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.397   3.232   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.728   3.997   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -7.398  -0.617   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.499  -1.953   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.958  -1.953   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.728  -3.288   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.416  -1.953   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.728  -4.830   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.059  -5.603   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.059  -7.142   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.728  -7.910   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.400  -7.142   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.400  -5.603   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.395  -7.913   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.731  -7.142   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.728  -9.451   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.064  -7.913   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.064  -4.835   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4   36   37                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   33                                             
CONECT    6    1    5   34                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   33                                             
CONECT   11    9   12   15   32                                             
CONECT   12   11   13   17   30                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20   29                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26   27                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22                                                            
CONECT   27   22   28                                                       
CONECT   28   27                                                            
CONECT   29   18                                                            
CONECT   30   12                                                            
CONECT   31   16                                                            
CONECT   32   11                                                            
CONECT   33    5   10                                                       
CONECT   34    6                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    3   38   39                                                  
CONECT   38   37   40                                                       
CONECT   39   37                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   49                                                  
CONECT   45   40   44   50                                                  
CONECT   46   42   47                                                       
CONECT   47   46                                                            
CONECT   48   43                                                            
CONECT   49   44                                                            
CONECT   50   45                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-[2,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid	Generator

Chemical Formula

C₃₇H₆₂O₁₃

Average Mass

714.8804 Da

Monoisotopic Mass

714.41904 Da

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-[2,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H62O13/c1-18(2)36(48,17-39)12-10-33(5,47)28-19(40)14-32(4)21-7-8-22-34(6,30(46)50-29-27(45)26(44)25(43)20(15-38)49-29)23(41)13-24(42)37(22)16-35(21,37)11-9-31(28,32)3/h18-29,38-45,47-48H,7-17H2,1-6H3

InChI Key

MOYBUGGNPKXCHY-UHFFFAOYSA-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

Species Name	Source	Reference
Passiflora edulis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Not Available

Substituents

Not Available

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	0.43	ALOGPS
logP	-1.2	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	237.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	177.83 m³·mol⁻¹	ChemAxon
Polarizability	77.86 Å³	ChemAxon
Number of Rings	6	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

HMDB0036300

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015168

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

73801616

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
LOTUS database [Link]

Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate (NP0210374)

MOL for NP0210374 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

3D MOL for NP0210374 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

3D SDF for NP0210374 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

3D-SDF for NP0210374 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

PDB for NP0210374 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

3D PDB for NP0210374 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

SMILES for NP0210374 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

INCHI for NP0210374 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

Structure for NP0210374 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

3D Structure for NP0210374 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)