NP-MRD: Showing NP-Card for Emmyguyacin B (NP0004058)

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Record Information

Version

1.0

Created at

2020-12-09 01:33:44 UTC

Updated at

2021-07-15 16:48:07 UTC

NP-MRD ID

NP0004058

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Emmyguyacin B

Provided By

NPAtlas

Description

(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl 5-[(carboxycarbonyl)oxy]decanoate 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. Emmyguyacin B is found in Unknown-fungus sp. It was first documented in 2002 (PMID: 11858739). Based on a literature review very few articles have been published on (2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl 5-[(carboxycarbonyl)oxy]decanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117503D          

 80 81  0  0  0  0            999 V2000
    8.0556    1.8610    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8077    0.7275    0.6234 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7857   -0.5780   -0.0232 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6758   -1.4759   -0.1431 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3659   -1.2205   -0.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4047   -0.3334   -0.0358 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0956   -0.1687   -0.8021 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3444   -1.4255   -1.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0423   -1.2018   -1.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0995   -0.3258   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    0.2310    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -0.0736   -1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.7597   -1.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3129    1.9221   -2.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6240    3.0315   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    2.3218   -2.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3331    1.5961   -3.4500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6309    2.0559   -3.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    2.0348   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    0.6968   -0.8166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1737    0.6542    0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -0.0296    0.5074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3373   -1.1527    1.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450   -1.7168    1.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2061   -2.1980    0.3262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4410   -2.7707    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4457   -0.8019    2.3969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4786   -1.1298    3.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1114    0.6411    2.2272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2747    1.3897    2.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4429    0.9446    0.9072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9489    2.2599    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -0.0431   -0.8527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1463   -0.6870    0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -0.9706    1.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -0.3237    2.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    0.8698    2.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -0.9279    3.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300   -2.0984    3.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   -0.2016    4.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8013    2.6622   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6036    1.5162   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518    2.2866    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    0.6399    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683    1.1083    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921   -0.4017   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323   -1.1818    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603   -2.4828   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4840   -1.9244    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267   -0.7693   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -2.2044   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598    0.6494    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871    0.3293   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    0.5709   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -1.9346   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -2.1373   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -2.1925   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -0.7066   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    1.1185   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    1.7206   -3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    3.4890   -2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    3.4021   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    1.9043   -4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    0.5123   -3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    1.4840   -4.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3519    0.1474   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183   -0.3836   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081   -2.6375    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791   -2.9911   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3938   -1.3624   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2537   -3.5891    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4890   -0.9521    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9132   -1.9266    3.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4105    0.9399    3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6735    1.6173    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2711    0.9741    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137    2.2912    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -0.8788   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -0.2038    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916   -0.6463    5.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 10 11  2  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 33 13  1  0  0  0  0
 31 22  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  1  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 13 59  1  1  0  0  0
 14 60  1  6  0  0  0
 15 61  1  0  0  0  0
 16 62  1  6  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 65  1  0  0  0  0
 20 66  1  6  0  0  0
 22 67  1  6  0  0  0
 24 68  1  1  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  6  0  0  0
 28 73  1  0  0  0  0
 29 74  1  1  0  0  0
 30 75  1  0  0  0  0
 31 76  1  6  0  0  0
 32 77  1  0  0  0  0
 33 78  1  6  0  0  0
 34 79  1  0  0  0  0
 40 80  1  0  0  0  0
M  END

     RDKit          3D

 80 81  0  0  0  0  0  0  0  0999 V2000
    8.0556    1.8610    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8077    0.7275    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7857   -0.5780   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758   -1.4759   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3659   -1.2205   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047   -0.3334   -0.0358 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0956   -0.1687   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -1.4255   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.2018   -1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -0.3258   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    0.2310    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -0.0736   -1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.7597   -1.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3129    1.9221   -2.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6240    3.0315   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    2.3218   -2.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3331    1.5961   -3.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6309    2.0559   -3.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    2.0348   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    0.6968   -0.8166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1737    0.6542    0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -0.0296    0.5074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3373   -1.1527    1.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450   -1.7168    1.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2061   -2.1980    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4410   -2.7707    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4457   -0.8019    2.3969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4786   -1.1298    3.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1114    0.6411    2.2272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2747    1.3897    2.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4429    0.9446    0.9072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9489    2.2599    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -0.0431   -0.8527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1463   -0.6870    0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -0.9706    1.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -0.3237    2.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    0.8698    2.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -0.9279    3.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300   -2.0984    3.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   -0.2016    4.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8013    2.6622   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6036    1.5162   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518    2.2866    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    0.6399    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683    1.1083    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921   -0.4017   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323   -1.1818    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603   -2.4828   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4840   -1.9244    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267   -0.7693   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -2.2044   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598    0.6494    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871    0.3293   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    0.5709   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -1.9346   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -2.1373   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -2.1925   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -0.7066   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    1.1185   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    1.7206   -3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    3.4890   -2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    3.4021   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    1.9043   -4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    0.5123   -3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    1.4840   -4.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3519    0.1474   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183   -0.3836   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081   -2.6375    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791   -2.9911   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3938   -1.3624   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2537   -3.5891    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4890   -0.9521    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9132   -1.9266    3.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4105    0.9399    3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6735    1.6173    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2711    0.9741    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137    2.2912    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -0.8788   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -0.2038    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916   -0.6463    5.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
  6 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 33 13  1  0
 31 22  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  1
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 13 59  1  1
 14 60  1  6
 15 61  1  0
 16 62  1  6
 17 63  1  0
 17 64  1  0
 18 65  1  0
 20 66  1  6
 22 67  1  6
 24 68  1  1
 25 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  6
 28 73  1  0
 29 74  1  1
 30 75  1  0
 31 76  1  6
 32 77  1  0
 33 78  1  6
 34 79  1  0
 40 80  1  0
M  END


  Mrv1652307012117503D          

 80 81  0  0  0  0            999 V2000
    8.0556    1.8610    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8077    0.7275    0.6234 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7857   -0.5780   -0.0232 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6758   -1.4759   -0.1431 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3659   -1.2205   -0.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4047   -0.3334   -0.0358 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0956   -0.1687   -0.8021 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3444   -1.4255   -1.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0423   -1.2018   -1.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0995   -0.3258   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    0.2310    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -0.0736   -1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.7597   -1.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3129    1.9221   -2.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6240    3.0315   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    2.3218   -2.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3331    1.5961   -3.4500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6309    2.0559   -3.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    2.0348   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    0.6968   -0.8166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1737    0.6542    0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -0.0296    0.5074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3373   -1.1527    1.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450   -1.7168    1.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2061   -2.1980    0.3262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4410   -2.7707    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4457   -0.8019    2.3969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4786   -1.1298    3.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1114    0.6411    2.2272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2747    1.3897    2.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4429    0.9446    0.9072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9489    2.2599    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -0.0431   -0.8527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1463   -0.6870    0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -0.9706    1.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -0.3237    2.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    0.8698    2.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -0.9279    3.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300   -2.0984    3.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   -0.2016    4.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8013    2.6622   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6036    1.5162   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518    2.2866    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    0.6399    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683    1.1083    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921   -0.4017   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323   -1.1818    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603   -2.4828   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4840   -1.9244    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267   -0.7693   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -2.2044   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598    0.6494    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871    0.3293   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    0.5709   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -1.9346   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -2.1373   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -2.1925   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -0.7066   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    1.1185   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    1.7206   -3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    3.4890   -2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    3.4021   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    1.9043   -4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    0.5123   -3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    1.4840   -4.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3519    0.1474   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183   -0.3836   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081   -2.6375    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791   -2.9911   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3938   -1.3624   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2537   -3.5891    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4890   -0.9521    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9132   -1.9266    3.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4105    0.9399    3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6735    1.6173    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2711    0.9741    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137    2.2912    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -0.8788   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -0.2038    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916   -0.6463    5.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 10 11  2  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 33 13  1  0  0  0  0
 31 22  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  1  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 13 59  1  1  0  0  0
 14 60  1  6  0  0  0
 15 61  1  0  0  0  0
 16 62  1  6  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 65  1  0  0  0  0
 20 66  1  6  0  0  0
 22 67  1  6  0  0  0
 24 68  1  1  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  6  0  0  0
 28 73  1  0  0  0  0
 29 74  1  1  0  0  0
 30 75  1  0  0  0  0
 31 76  1  6  0  0  0
 32 77  1  0  0  0  0
 33 78  1  6  0  0  0
 34 79  1  0  0  0  0
 40 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004058

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=O)O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@]1([H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O16/c1-2-3-4-6-11(36-22(35)21(33)34)7-5-8-14(27)39-20-16(29)13(10-26)38-24(19(20)32)40-23-18(31)17(30)15(28)12(9-25)37-23/h11-13,15-20,23-26,28-32H,2-10H2,1H3,(H,33,34)/t11-,12+,13+,15+,16+,17-,18+,19+,20-,23+,24+/m0/s1

> <INCHI_KEY>
LLYOHXBKPMQGAS-JTYDZIENSA-N

> <FORMULA>
C24H40O16

> <MOLECULAR_WEIGHT>
584.568

> <EXACT_MASS>
584.231635208

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.37552416496363

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl (5S)-5-[(carboxycarbonyl)oxy]decanoate

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-1.202398589666667

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.92775965823309

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.603102681009557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084769765216

> <JCHEM_POLAR_SURFACE_AREA>
259.2

> <JCHEM_REFRACTIVITY>
126.93799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl (5S)-5-[(carboxycarbonyl)oxy]decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 81  0  0  0  0  0  0  0  0999 V2000
    8.0556    1.8610    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8077    0.7275    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7857   -0.5780   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758   -1.4759   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3659   -1.2205   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047   -0.3334   -0.0358 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0956   -0.1687   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -1.4255   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.2018   -1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -0.3258   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    0.2310    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -0.0736   -1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.7597   -1.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3129    1.9221   -2.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6240    3.0315   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    2.3218   -2.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3331    1.5961   -3.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6309    2.0559   -3.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    2.0348   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    0.6968   -0.8166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1737    0.6542    0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -0.0296    0.5074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3373   -1.1527    1.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450   -1.7168    1.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2061   -2.1980    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4410   -2.7707    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4457   -0.8019    2.3969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4786   -1.1298    3.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1114    0.6411    2.2272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2747    1.3897    2.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4429    0.9446    0.9072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9489    2.2599    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -0.0431   -0.8527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1463   -0.6870    0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -0.9706    1.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -0.3237    2.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    0.8698    2.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -0.9279    3.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300   -2.0984    3.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   -0.2016    4.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8013    2.6622   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6036    1.5162   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518    2.2866    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    0.6399    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683    1.1083    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921   -0.4017   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323   -1.1818    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603   -2.4828   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4840   -1.9244    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267   -0.7693   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -2.2044   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598    0.6494    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871    0.3293   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    0.5709   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -1.9346   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -2.1373   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -2.1925   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -0.7066   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    1.1185   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    1.7206   -3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    3.4890   -2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    3.4021   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    1.9043   -4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    0.5123   -3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    1.4840   -4.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3519    0.1474   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183   -0.3836   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081   -2.6375    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791   -2.9911   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3938   -1.3624   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2537   -3.5891    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4890   -0.9521    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9132   -1.9266    3.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4105    0.9399    3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6735    1.6173    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2711    0.9741    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137    2.2912    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -0.8788   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -0.2038    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916   -0.6463    5.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
  6 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 33 13  1  0
 31 22  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  1
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 13 59  1  1
 14 60  1  6
 15 61  1  0
 16 62  1  6
 17 63  1  0
 17 64  1  0
 18 65  1  0
 20 66  1  6
 22 67  1  6
 24 68  1  1
 25 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  6
 28 73  1  0
 29 74  1  1
 30 75  1  0
 31 76  1  6
 32 77  1  0
 33 78  1  6
 34 79  1  0
 40 80  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.056   1.861   0.017  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.808   0.728   0.623  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.786  -0.578  -0.023  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.676  -1.476  -0.143  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.366  -1.220  -0.732  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.405  -0.333  -0.036  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.096  -0.169  -0.802  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.344  -1.426  -1.032  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.042  -1.202  -1.778  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.099  -0.326  -1.085  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.250   0.231   0.019  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.121  -0.074  -1.724  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.110   0.760  -1.147  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.313   1.922  -2.056  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.624   3.031  -1.563  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.749   2.322  -2.233  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.333   1.596  -3.450  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.631   2.056  -3.652  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.540   2.035  -1.155  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.621   0.697  -0.817  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.174   0.654   0.467  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.391  -0.030   0.507  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.337  -1.153   1.292  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.545  -1.717   1.601  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.206  -2.198   0.326  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.441  -2.771   0.709  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.446  -0.802   2.397  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.479  -1.130   3.751  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.111   0.641   2.227  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.275   1.390   2.397  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.443   0.945   0.907  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.949   2.260   0.935  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.337  -0.043  -0.853  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.146  -0.687   0.385  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.094  -0.971   1.235  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.258  -0.324   2.432  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.696   0.870   2.385  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.960  -0.928   3.718  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.530  -2.098   3.777  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.154  -0.202   4.870  0.00  0.00           O+0
HETATM   41  H   UNK     0       8.801   2.662  -0.303  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.604   1.516  -0.945  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.352   2.287   0.733  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.437   0.640   1.695  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.868   1.108   0.797  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.292  -0.402  -1.071  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.632  -1.182   0.532  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.060  -2.483  -0.621  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.484  -1.924   0.932  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.527  -0.769  -1.769  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.796  -2.204  -0.899  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.760   0.649   0.192  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.387   0.329  -1.765  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.513   0.571  -0.230  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.091  -1.935  -0.081  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.991  -2.137  -1.618  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.625  -2.192  -2.041  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.312  -0.707  -2.751  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.698   1.119  -0.176  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.899   1.721  -3.063  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.087   3.489  -2.282  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.862   3.402  -2.458  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.679   1.904  -4.313  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.245   0.512  -3.367  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.170   1.484  -4.223  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.352   0.147  -1.477  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.618  -0.384  -0.539  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.408  -2.638   2.228  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.579  -2.991  -0.114  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.394  -1.362  -0.376  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.254  -3.589   1.238  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.489  -0.952   2.004  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.913  -1.927   3.860  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.410   0.940   3.033  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.674   1.617   1.519  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.271   0.974   0.148  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.314   2.291   1.691  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.361  -0.879  -1.604  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.544  -0.204   0.978  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.392  -0.646   5.765  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44   45                                             
CONECT    3    2    4   46   47                                             
CONECT    4    3    5   48   49                                             
CONECT    5    4    6   50   51                                             
CONECT    6    5    7   35   52                                             
CONECT    7    6    8   53   54                                             
CONECT    8    7    9   55   56                                             
CONECT    9    8   10   57   58                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   33   59                                             
CONECT   14   13   15   16   60                                             
CONECT   15   14   61                                                       
CONECT   16   14   17   19   62                                             
CONECT   17   16   18   63   64                                             
CONECT   18   17   65                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21   33   66                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   31   67                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   27   68                                             
CONECT   25   24   26   69   70                                             
CONECT   26   25   71                                                       
CONECT   27   24   28   29   72                                             
CONECT   28   27   73                                                       
CONECT   29   27   30   31   74                                             
CONECT   30   29   75                                                       
CONECT   31   29   32   22   76                                             
CONECT   32   31   77                                                       
CONECT   33   20   34   13   78                                             
CONECT   34   33   79                                                       
CONECT   35    6   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   80                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   40                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  162    0
END

RDKit          3D

80 81  0  0  0  0  0  0  0  0999 V2000
    8.0556    1.8610    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8077    0.7275    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7857   -0.5780   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758   -1.4759   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3659   -1.2205   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047   -0.3334   -0.0358 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0956   -0.1687   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -1.4255   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.2018   -1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -0.3258   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    0.2310    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -0.0736   -1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.7597   -1.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3129    1.9221   -2.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6240    3.0315   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    2.3218   -2.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3331    1.5961   -3.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6309    2.0559   -3.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    2.0348   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    0.6968   -0.8166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1737    0.6542    0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -0.0296    0.5074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3373   -1.1527    1.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450   -1.7168    1.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2061   -2.1980    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4410   -2.7707    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4457   -0.8019    2.3969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4786   -1.1298    3.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1114    0.6411    2.2272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2747    1.3897    2.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4429    0.9446    0.9072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9489    2.2599    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -0.0431   -0.8527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1463   -0.6870    0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -0.9706    1.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -0.3237    2.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    0.8698    2.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -0.9279    3.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300   -2.0984    3.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   -0.2016    4.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8013    2.6622   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6036    1.5162   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518    2.2866    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    0.6399    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683    1.1083    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921   -0.4017   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323   -1.1818    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603   -2.4828   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4840   -1.9244    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267   -0.7693   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -2.2044   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598    0.6494    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871    0.3293   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    0.5709   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -1.9346   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -2.1373   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -2.1925   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -0.7066   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    1.1185   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    1.7206   -3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    3.4890   -2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    3.4021   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    1.9043   -4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    0.5123   -3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    1.4840   -4.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3519    0.1474   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183   -0.3836   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081   -2.6375    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791   -2.9911   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3938   -1.3624   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2537   -3.5891    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4890   -0.9521    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9132   -1.9266    3.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4105    0.9399    3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6735    1.6173    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2711    0.9741    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137    2.2912    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -0.8788   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -0.2038    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916   -0.6463    5.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
  6 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 33 13  1  0
 31 22  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  1
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 13 59  1  1
 14 60  1  6
 15 61  1  0
 16 62  1  6
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 17 64  1  0
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 22 67  1  6
 24 68  1  1
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 25 70  1  0
 26 71  1  0
 27 72  1  6
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 32 77  1  0
 33 78  1  6
 34 79  1  0
 40 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3R,4S,5R,6R)-3,5-Dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl 5-[(carboxycarbonyl)oxy]decanoic acid	Generator

Chemical Formula

C₂₄H₄₀O₁₆

Average Mass

584.5680 Da

Monoisotopic Mass

584.23164 Da

IUPAC Name

(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl (5S)-5-[(carboxycarbonyl)oxy]decanoate

Traditional Name

(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl (5S)-5-[(carboxycarbonyl)oxy]decanoate

CAS Registry Number

Not Available

SMILES

CCCCCC(CCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)OC(=O)C(O)=O

InChI Identifier

InChI=1S/C24H40O16/c1-2-3-4-6-11(36-22(35)21(33)34)7-5-8-14(27)39-20-16(29)13(10-26)38-24(19(20)32)40-23-18(31)17(30)15(28)12(9-25)37-23/h11-13,15-20,23-26,28-32H,2-10H2,1H3,(H,33,34)/t11?,12-,13-,15-,16-,17+,18-,19-,20+,23-,24-/m1/s1

InChI Key

LLYOHXBKPMQGAS-JTYDZIENSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Unknown-fungus sp.	NPAtlas	11858739

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
Disaccharide
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Fatty acid ester
Oxane
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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	-1.1	ALOGPS
logP	-1.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	259.2 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	126.94 m³·mol⁻¹	ChemAxon
Polarizability	57.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017471

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438363

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587954

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Boros C, Katz B, Mitchell S, Pearce C, Swinbank K, Taylor D: Emmyguyacins A and B: unusual glycolipids from a sterile fungus species that inhibit the low-pH conformational change of hemagglutinin A during replication of influenza virus. J Nat Prod. 2002 Feb;65(2):108-14. doi: 10.1021/np010345a. [PubMed:11858739 ]

Showing NP-Card for Emmyguyacin B (NP0004058)

MOL for NP0004058 (Emmyguyacin B)

3D MOL for NP0004058 (Emmyguyacin B)

3D SDF for NP0004058 (Emmyguyacin B)

3D-SDF for NP0004058 (Emmyguyacin B)

PDB for NP0004058 (Emmyguyacin B)

3D PDB for NP0004058 (Emmyguyacin B)

SMILES for NP0004058 (Emmyguyacin B)

INCHI for NP0004058 (Emmyguyacin B)

Structure for NP0004058 (Emmyguyacin B)

3D Structure for NP0004058 (Emmyguyacin B)