NP-MRD: Showing NP-Card for 5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3h-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid (NP0160308)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 18:13:51 UTC

Updated at

2022-09-02 18:13:51 UTC

NP-MRD ID

NP0160308

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3h-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

Description

Nomilinic acid 17-glucoside belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Nomilinic acid 17-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Nomilinic acid 17-glucoside has been detected, but not quantified in, citrus. 5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3h-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid is found in Citrus aurantium and Citrus unshiu. This could make nomilinic acid 17-glucoside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241208342D          

 50 54  0  0  0  0            999 V2000
   -3.4748   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -2.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071   -0.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910    0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748    1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -2.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -1.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -0.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    2.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    1.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    0.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071    1.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  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 28  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  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 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  2  0  0  0  0
 18 34  1  0  0  0  0
 18 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 34 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 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 49  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 47  1  0  0  0  0
 45 46  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
   -3.6509   -4.0031    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -2.8048   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998   -2.8713   -1.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692   -1.5862    0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -0.3512   -0.2765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6438   -0.2828    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5042    0.7130   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9251    1.6781    0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9287    0.6711   -1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    0.5615    0.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6997    0.8193    1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -0.2299    0.6238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3139    0.1864    1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    0.3731    1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -0.8374    1.4105 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3401   -1.9829    2.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -0.7967    1.4646 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7816    0.2608    0.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -0.0792   -0.1729 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9211    0.5413    0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960    0.7551   -0.6333 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2366    0.6950    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3085    0.8997   -0.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397   -0.1337   -1.8230 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6880    0.5467   -2.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755   -0.3786   -2.4315 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4979    0.0197   -3.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    0.3334   -1.5748 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5874    1.7091   -1.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -0.7295    2.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.7524    3.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -1.2185    4.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    0.0508    4.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    0.3955    3.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794   -1.1690   -0.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4216   -2.5163   -0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -2.3462   -0.5258 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3669   -2.8072   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -3.5980   -1.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -2.4997   -3.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -0.2595   -0.4405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3298   -0.8110   -1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    1.1134   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    1.5740   -0.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    1.9448   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    1.8581   -0.1692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6934    2.9494   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225    4.1891   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265    2.7302   -1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971    3.3987    0.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -4.9322    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -3.8391    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -4.0896    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -0.7307   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8897   -0.5674    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0497   -1.2473   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9214    0.7693   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437    1.8525    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    0.8993    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4342    0.0130    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   -1.2701    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.1102    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -0.5839    2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    0.3100    3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584    1.3471    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -2.4861    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173   -1.6195    3.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -2.7363    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -1.7160    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710   -1.1786   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023    1.8147   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1831    1.4566    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681   -0.2898    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3885    1.8766   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046   -1.0774   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    0.2194   -2.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   -1.4736   -2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    0.0467   -4.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -0.0070   -1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407    1.8889   -2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -2.7834    3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -1.8372    5.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125    1.4002    3.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -2.8968    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -3.2300   -3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -0.4970   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -1.8730   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -0.1983   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    1.8043   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    2.9857   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849    2.3151    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    4.3802   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    4.2082   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172    5.1024   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844    1.6833   -2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565    3.1218   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937    3.3263   -2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077    4.3066    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
  7  8  2  0
  5 10  1  0
 10 11  1  1
 10 46  1  0
 46 45  1  0
 45 43  1  0
 43 44  2  0
 43 41  1  0
 41 42  1  6
 41 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 34  2  0
 34 33  1  0
 33 32  1  0
 32 31  2  0
 15 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 38 40  1  0
 38 39  2  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
 12 10  1  0
 28 19  1  0
 31 30  1  0
 37 35  1  0
 35 41  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  5 54  1  6
  6 55  1  0
  6 56  1  0
  9 57  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
 46 91  1  1
 45 89  1  0
 45 90  1  0
 42 86  1  0
 42 87  1  0
 42 88  1  0
 12 61  1  1
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 16 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  6
 19 70  1  6
 21 71  1  6
 22 72  1  0
 22 73  1  0
 23 74  1  0
 24 75  1  1
 25 76  1  0
 26 77  1  6
 27 78  1  0
 28 79  1  6
 29 80  1  0
 34 83  1  0
 32 82  1  0
 31 81  1  0
 37 84  1  1
 40 85  1  0
 48 92  1  0
 48 93  1  0
 48 94  1  0
 49 95  1  0
 49 96  1  0
 49 97  1  0
 50 98  1  0
M  END


  Mrv0541 02241208342D          

 50 54  0  0  0  0            999 V2000
   -3.4748   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -2.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071   -0.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910    0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748    1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -2.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -1.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -0.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    2.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    1.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    0.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071    1.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  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 28  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  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 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  2  0  0  0  0
 18 34  1  0  0  0  0
 18 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 34 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 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 49  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 47  1  0  0  0  0
 45 46  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160308

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(CC(O)=O)C1(C)C(CC(=O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1)C21OC1C(O)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O16/c1-15(36)47-21(12-22(38)39)32(5)18-7-9-31(4,34(27(50-34)28(43)44)33(18,6)20(37)11-19(32)30(2,3)45)26(16-8-10-46-14-16)49-29-25(42)24(41)23(40)17(13-35)48-29/h8,10,14,17-19,21,23-27,29,35,40-42,45H,7,9,11-13H2,1-6H3,(H,38,39)(H,43,44)

> <INCHI_KEY>
MUZNNCNJBAPYJF-UHFFFAOYSA-N

> <FORMULA>
C34H48O16

> <MOLECULAR_WEIGHT>
712.7353

> <EXACT_MASS>
712.294235488

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
70.21064200012246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
-0.08239375933333537

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.370431295570508

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.68247978259204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785487460925764

> <JCHEM_POLAR_SURFACE_AREA>
263.24999999999994

> <JCHEM_REFRACTIVITY>
165.0038

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

> <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      -6.486  -1.563   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.486  -3.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.152  -3.877   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.820  -3.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.820  -1.563   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.152  -0.794   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.486  -3.877   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.154  -3.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.154  -1.563   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.486  -0.794   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.175  -0.794   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.175   0.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.154   1.506   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.486   0.740   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.504  -1.563   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.830  -0.794   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.830   0.740   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.504   1.506   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.152  -5.419   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.486  -4.648   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.823  -0.794   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.160  -1.563   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.823   0.740   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.152   0.740   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.152   2.291   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.820   3.062   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.486   3.062   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.820  -0.021   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.175  -3.877   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.154  -0.021   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.175   2.291   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.175  -2.329   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.167  -1.563   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.504   3.047   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.753   3.951   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.278   5.419   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.730   5.419   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.247   3.951   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.995   1.905   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.537   1.905   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.306   0.568   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.846   0.568   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.617   1.905   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.846   3.237   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.306   3.237   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.535   4.574   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.617   4.574   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.160   1.905   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.617  -0.769   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.109  -0.370   0.000  0.00  0.00           O+0
CONECT    1    6   21                                                       
CONECT    2    3                                                            
CONECT    3    2    4   19   20                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   28                                             
CONECT    6    1    5   24                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   11   30                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   32                                             
CONECT   12   11   13   18   31                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16   32                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16                                                            
CONECT   18   12   34   39                                                  
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    1   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    6   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    5                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   12                                                            
CONECT   32   11   15                                                       
CONECT   33   16                                                            
CONECT   34   18   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   34   37                                                       
CONECT   39   18   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   47                                                  
CONECT   45   40   44   46                                                  
CONECT   46   45                                                            
CONECT   47   44                                                            
CONECT   48   43                                                            
CONECT   49   42   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
Nomilinate 17-glucoside	Generator
5-[1-(Acetyloxy)-2-carboxyethyl]-2-[(furan-3-yl)({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylate	Generator

Chemical Formula

C₃₄H₄₈O₁₆

Average Mass

712.7353 Da

Monoisotopic Mass

712.29424 Da

IUPAC Name

5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

Traditional Name

5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC(CC(O)=O)C1(C)C(CC(=O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1)C21OC1C(O)=O)C(C)(C)O

InChI Identifier

InChI=1S/C34H48O16/c1-15(36)47-21(12-22(38)39)32(5)18-7-9-31(4,34(27(50-34)28(43)44)33(18,6)20(37)11-19(32)30(2,3)45)26(16-8-10-46-14-16)49-29-25(42)24(41)23(40)17(13-35)48-29/h8,10,14,17-19,21,23-27,29,35,40-42,45H,7,9,11-13H2,1-6H3,(H,38,39)(H,43,44)

InChI Key

MUZNNCNJBAPYJF-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
Citrus aurantium	LOTUS Database	35616633
Citrus unshiu	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Terpene glycoside
Sesquiterpenoid
Glycosyl compound
O-glycosyl compound
Carbocyclic fatty acid
Tricarboxylic acid or derivatives
Hydroxy fatty acid
Monosaccharide
Oxane
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Fatty acyl
Tertiary alcohol
Furan
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Acetal
Organic oxygen compound
Alcohol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.12	ALOGPS
logP	-0.082	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	263.25 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	165 m³·mol⁻¹	ChemAxon
Polarizability	70.21 Å³	ChemAxon
Number of Rings	5	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

HMDB0037892

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB017046

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

73066469

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3h-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid (NP0160308)

MOL for NP0160308 (5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3h-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid)

3D MOL for NP0160308 (5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3h-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid)

3D SDF for NP0160308 (5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3h-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid)

3D-SDF for NP0160308 (5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3h-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid)

PDB for NP0160308 (5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3h-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid)

3D PDB for NP0160308 (5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3h-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid)

SMILES for NP0160308 (5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3h-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid)

INCHI for NP0160308 (5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3h-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid)

Structure for NP0160308 (5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3h-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid)

3D Structure for NP0160308 (5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3h-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid)