NP-MRD: Showing NP-Card for (2r,3s)-2-[(14r)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid (NP0301274)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 14:07:29 UTC

Updated at

2022-09-10 14:07:29 UTC

NP-MRD ID

NP0301274

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s)-2-[(14r)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

Description

(18R)-O-B?-D-glucopyranosyl-(1-3)-B?-D-glucopyranoside of murolic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. (2r,3s)-2-[(14r)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid is found in Pleopsidium gobiense. Based on a literature review very few articles have been published on (18R)-O-B?-D-glucopyranosyl-(1-3)-B?-D-glucopyranoside of murolic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102216072D          

 48 50  0  0  1  0            999 V2000
  -14.0892   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7537   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1662   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9867   -1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6142   -1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9467   -2.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3336   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5051   -3.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5490   -2.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 30 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  0  0  0  0
  6 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
   10.6892    3.0804   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1192    1.9268   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8848    0.8166   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1011    0.8395   -2.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3833   -0.2490   -0.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7245   -0.0270    0.4077 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6728   -0.6531    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396   -2.1189    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1720   -2.6282   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032   -2.3195   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236   -2.7566   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012   -2.2456    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698   -0.7717    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -0.4253   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -1.1631    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285   -0.9614    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    0.4721    1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    1.0068    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395    0.2210    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    0.8345   -0.5949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8659    0.8030   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972    0.0545   -0.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149    0.7162   -0.7614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7884    0.0167    0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -1.3216   -0.3010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1136   -2.2019    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3511   -1.9123    1.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7290   -1.4955   -1.4515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2458   -2.3112   -2.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0484   -0.0990   -1.9842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9042    0.4784   -1.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1587    0.7562   -1.6156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1258   -0.0488   -0.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9971    0.1760    0.3952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6335   -0.8828    1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0010   -0.9942    0.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5390    1.5599    0.6832 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7394    1.7882   -0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5187    2.5250    0.0594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8864    3.8321    0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5639    2.1898   -1.4398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8469    3.0763   -2.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    0.6557   -2.1048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0136    1.9625   -2.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5867    1.4888    0.5140 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3238    2.0346    1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9818    1.3034    2.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2991    3.3953    1.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0347    3.2755   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8291    3.8585   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7372   -0.3690    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983   -0.0350    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0798   -0.5138    2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952   -2.6073    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6140   -2.5215    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0576   -2.5350   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770   -3.7845   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840   -2.7664   -1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974   -1.2174   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221   -3.8954   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -2.7469   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -2.7596    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277   -2.4774    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -0.5477    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019   -0.0977    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153    0.6505    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   -0.6268   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -0.8015   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -2.2541   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -1.5640    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -1.3528    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    0.4518    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203    1.0792    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    2.0555    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362    1.0446   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -0.8431    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    0.3425    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    1.8755   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    0.7993   -2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -0.1389   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    1.6643   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448    1.7663   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -1.6023   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -2.1141    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1529   -3.2719    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596   -1.0290    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6626   -1.9257   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1411   -3.2179   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5159   -0.2142   -2.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2258    0.4847   -2.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8927    0.1927    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5578   -0.5477    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0936   -1.8290    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1153   -1.7795    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6804    1.7547    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5303    1.5360    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5222    2.2654    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7059    3.8542    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6618    2.2307   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5668    3.8934   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875    0.1987   -2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435    2.6149   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4930    1.7026    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4854    3.9717    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  2  3
  2 45  1  0
 45 46  1  0
 46 48  1  0
 46 47  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30 43  1  0
 43 44  1  0
 45  6  1  0
 43 23  1  0
 41 32  1  0
 21 79  1  0
 21 80  1  0
 21 81  1  0
 20 78  1  1
 19 76  1  0
 19 77  1  0
 18 74  1  0
 18 75  1  0
 17 72  1  0
 17 73  1  0
 16 70  1  0
 16 71  1  0
 15 68  1  0
 15 69  1  0
 14 66  1  0
 14 67  1  0
 13 64  1  0
 13 65  1  0
 12 62  1  0
 12 63  1  0
 11 60  1  0
 11 61  1  0
 10 58  1  0
 10 59  1  0
  9 56  1  0
  9 57  1  0
  8 54  1  0
  8 55  1  0
  7 52  1  0
  7 53  1  0
  6 51  1  1
  1 49  1  0
  1 50  1  0
 45103  1  1
 48104  1  0
 23 82  1  1
 25 83  1  6
 26 84  1  0
 26 85  1  0
 27 86  1  0
 28 87  1  1
 29 88  1  0
 30 89  1  6
 32 90  1  6
 34 91  1  1
 35 92  1  0
 35 93  1  0
 36 94  1  0
 37 95  1  1
 38 96  1  0
 39 97  1  1
 40 98  1  0
 41 99  1  6
 42100  1  0
 43101  1  6
 44102  1  0
M  END


  Mrv1652309102216072D          

 48 50  0  0  1  0            999 V2000
  -14.0892   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7537   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1662   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9867   -1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6142   -1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9467   -2.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3336   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5051   -3.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5490   -2.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 30 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  0  0  0  0
  6 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301274

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCCCCCCCCCCCC[C@H]1OC(=O)C(=C)[C@@H]1C(O)=O)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O15/c1-18(14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(30(41)42)19(2)31(43)45-20)44-33-28(40)29(25(37)22(17-35)47-33)48-32-27(39)26(38)24(36)21(16-34)46-32/h18,20-29,32-40H,2-17H2,1H3,(H,41,42)/t18-,20-,21?,22?,23+,24?,25?,26?,27?,28?,29?,32?,33?/m1/s1

> <INCHI_KEY>
PVJVSOGTINBGHH-KSLQQTIASA-N

> <FORMULA>
C33H56O15

> <MOLECULAR_WEIGHT>
692.796

> <EXACT_MASS>
692.361921103

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
75.59966073001875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-[(14R)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

> <JCHEM_LOGP>
1.9249907779999982

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.941038629424844

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.24002935542018

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981090764291137

> <JCHEM_POLAR_SURFACE_AREA>
242.12999999999994

> <JCHEM_REFRACTIVITY>
166.10080000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-[(14R)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -26.300  -6.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -25.674  -4.932   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -26.444  -3.598   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -27.975  -3.437   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0     -25.413  -2.454   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -24.006  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.673  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -24.167  -4.612   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -23.023  -5.642   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -23.343  -7.148   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -21.558  -5.166   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43   30   23   44                                                  
CONECT   44   43                                                            
CONECT   45    6    2   46                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Value	Source
(18R)-O-B?-D-glucopyranosyl-(1-3)-b?-D-glucopyranoside OF murolate	Generator

Chemical Formula

C₃₃H₅₆O₁₅

Average Mass

692.7960 Da

Monoisotopic Mass

692.36192 Da

IUPAC Name

(2R,3S)-2-[(14R)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

Traditional Name

(2R,3S)-2-[(14R)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CCCCCCCCCCCCC[C@H]1OC(=O)C(=C)[C@@H]1C(O)=O)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C33H56O15/c1-18(14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(30(41)42)19(2)31(43)45-20)44-33-28(40)29(25(37)22(17-35)47-33)48-32-27(39)26(38)24(36)21(16-34)46-32/h18,20-29,32-40H,2-17H2,1H3,(H,41,42)/t18-,20-,21?,22?,23+,24?,25?,26?,27?,28?,29?,32?,33?/m1/s1

InChI Key

PVJVSOGTINBGHH-KSLQQTIASA-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
Pleopsidium gobiense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Primary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	1.92	ChemAxon
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.13 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	166.1 m³·mol⁻¹	ChemAxon
Polarizability	75.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445447

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588135

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s)-2-[(14r)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid (NP0301274)

MOL for NP0301274 ((2r,3s)-2-[(14r)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid)

3D MOL for NP0301274 ((2r,3s)-2-[(14r)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid)

3D SDF for NP0301274 ((2r,3s)-2-[(14r)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid)

3D-SDF for NP0301274 ((2r,3s)-2-[(14r)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid)

PDB for NP0301274 ((2r,3s)-2-[(14r)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid)

3D PDB for NP0301274 ((2r,3s)-2-[(14r)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid)

SMILES for NP0301274 ((2r,3s)-2-[(14r)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid)

INCHI for NP0301274 ((2r,3s)-2-[(14r)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid)

Structure for NP0301274 ((2r,3s)-2-[(14r)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid)

3D Structure for NP0301274 ((2r,3s)-2-[(14r)-14-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid)