NP-MRD: Showing NP-Card for Ustilipid E3 (NP0004579)

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Record Information

Version

2.0

Created at

2020-12-09 02:02:03 UTC

Updated at

2021-07-15 16:49:34 UTC

NP-MRD ID

NP0004579

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ustilipid E3

Provided By

NPAtlas

Description

(2R,3R,4S,5S,6R)-3-(acetyloxy)-2-[(acetyloxy)methyl]-5-[(2-methylpropanoyl)oxy]-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl hexadecanoate 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. Ustilipid E3 is found in Geotrichum and Geotrichum candidum. Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-3-(acetyloxy)-2-[(acetyloxy)methyl]-5-[(2-methylpropanoyl)oxy]-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl hexadecanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117533D          

107107  0  0  0  0            999 V2000
   11.3357   -2.0382    2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154   -0.5833    1.9105 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0371    0.0830    2.5408 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7111   -0.4738    2.1279 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4343   -0.3920    0.6582 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4396    0.9813    0.0998 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1674    1.0076   -1.3432 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8946    0.5263   -1.9021 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6142    1.1590   -1.5325 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0333    0.9356   -0.2067 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5724   -0.5088    0.0103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4971   -0.9026   -0.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3209    0.0123   -0.8318 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6853   -0.0476    0.5406 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5167    0.9122    0.6365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5421    0.6633   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.1131   -1.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -0.0010   -0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279   -0.1329   -1.2166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9451    0.5696   -0.9420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7431    1.8913   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    2.9776   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    2.7927   -2.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839    4.3395   -0.6466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3826    4.5025   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    5.3419   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -0.2157   -0.0654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6104    0.5441    0.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9915    0.2612    0.6953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6888    1.1407    1.6994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3699    2.4710    1.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1738    0.9978    1.7194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6938    1.2839    0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6805   -0.3268    2.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3023   -1.3410    1.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -1.1321    0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -2.1343   -0.1813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6864   -2.9934    0.6576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3457   -3.5762    1.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -4.4573    1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409   -5.0168    2.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471   -4.7935    0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -1.5940   -1.4099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7726   -1.7020   -2.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -2.4363   -3.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587   -2.5011   -4.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -3.0023   -3.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1294   -2.3146    3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3552   -2.4124    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6587   -2.6021    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1361   -0.0773    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2272   -0.4537    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1118   -0.0328    3.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0726    1.1733    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    0.0956    2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6066   -1.5324    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2061   -1.0574    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4846   -0.8870    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4785    1.4663    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7921    1.7124    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730    2.0913   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9773    0.4197   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    0.4984   -3.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7740   -0.6101   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361    2.2993   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    0.9685   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    1.1481    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    1.6105   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4163   -1.1764   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -0.5721    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -0.7840   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -1.9764   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237   -0.3018   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    1.0294   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    0.1648    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -1.0662    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    1.9692    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    0.8112    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230    0.3388   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    0.6475   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034    4.3597    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    5.2929   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664    3.5416   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    4.8082    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141    6.3178   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527    5.0496   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6177    5.4058   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5778   -0.8594   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3592    0.4218   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0596   -0.8260    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2193    0.9733    2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5210    2.7373    1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5598    1.8238    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4790    2.2072    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4576   -0.5649    3.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8064   -0.2789    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6129   -1.1818    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -2.7721   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995   -3.7627   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -2.3146    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -6.0262    3.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073   -4.3658    3.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147   -5.1587    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -2.1662   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0826   -3.2621   -5.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305   -1.5185   -5.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843   -2.6727   -4.3744 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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 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  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 43 19  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 57  1  0  0  0  0
  5 58  1  0  0  0  0
  6 59  1  0  0  0  0
  6 60  1  0  0  0  0
  7 61  1  0  0  0  0
  7 62  1  0  0  0  0
  8 63  1  0  0  0  0
  8 64  1  0  0  0  0
  9 65  1  0  0  0  0
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 33 94  1  0  0  0  0
 34 95  1  0  0  0  0
 34 96  1  0  0  0  0
 35 97  1  0  0  0  0
 37 98  1  6  0  0  0
 38 99  1  0  0  0  0
 38100  1  0  0  0  0
 41101  1  0  0  0  0
 41102  1  0  0  0  0
 41103  1  0  0  0  0
 43104  1  6  0  0  0
 46105  1  0  0  0  0
 46106  1  0  0  0  0
 46107  1  0  0  0  0
M  END

     RDKit          3D

107107  0  0  0  0  0  0  0  0999 V2000
   11.3357   -2.0382    2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154   -0.5833    1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0371    0.0830    2.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7111   -0.4738    2.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4343   -0.3920    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4396    0.9813    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1674    1.0076   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946    0.5263   -1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    1.1590   -1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    0.9356   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.5088    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -0.9026   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    0.0123   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -0.0476    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    0.9122    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    0.6633   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.1131   -1.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -0.0010   -0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279   -0.1329   -1.2166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9451    0.5696   -0.9420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7431    1.8913   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    2.9776   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    2.7927   -2.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839    4.3395   -0.6466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3826    4.5025   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    5.3419   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -0.2157   -0.0654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6104    0.5441    0.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9915    0.2612    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6888    1.1407    1.6994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3699    2.4710    1.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1738    0.9978    1.7194 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117533D          

107107  0  0  0  0            999 V2000
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  -10.8064   -0.2789    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1995   -3.7627   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5692   -6.0262    3.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073   -4.3658    3.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147   -5.1587    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -2.1662   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0826   -3.2621   -5.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305   -1.5185   -5.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1 48  1  0  0  0  0
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  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
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  3 54  1  0  0  0  0
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 41101  1  0  0  0  0
 41102  1  0  0  0  0
 41103  1  0  0  0  0
 43104  1  6  0  0  0
 46105  1  0  0  0  0
 46106  1  0  0  0  0
 46107  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004579

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H60O13/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(40)46-31-30(44-25(5)37)28(22-42-24(4)36)45-34(32(31)47-33(41)23(2)3)43-21-27(39)26(38)20-35/h23,26-28,30-32,34-35,38-39H,6-22H2,1-5H3/t26-,27+,28+,30+,31-,32-,34+/m0/s1

> <INCHI_KEY>
OSSMOMOLKPWUER-IZBVUKLXSA-N

> <FORMULA>
C34H60O13

> <MOLECULAR_WEIGHT>
676.841

> <EXACT_MASS>
676.403391992

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
74.8930953677191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-3-(acetyloxy)-2-[(acetyloxy)methyl]-5-[(2-methylpropanoyl)oxy]-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl hexadecanoate

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
5.247767648333331

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.37515899233593

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.049090384501444

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9739137104125337

> <JCHEM_POLAR_SURFACE_AREA>
184.34999999999997

> <JCHEM_REFRACTIVITY>
169.13920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-3-(acetyloxy)-2-[(acetyloxy)methyl]-5-[(2-methylpropanoyl)oxy]-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107107  0  0  0  0  0  0  0  0999 V2000
   11.3357   -2.0382    2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154   -0.5833    1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0371    0.0830    2.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7111   -0.4738    2.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4343   -0.3920    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4396    0.9813    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1674    1.0076   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946    0.5263   -1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    1.1590   -1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    0.9356   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.5088    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -0.9026   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    0.0123   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -0.0476    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    0.9122    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    0.6633   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.1131   -1.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6279   -0.1329   -1.2166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9451    0.5696   -0.9420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7431    1.8913   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7350    2.7927   -2.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3826    4.5025   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    5.3419   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6104    0.5441    0.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3699    2.4710    1.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1738    0.9978    1.7194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6938    1.2839    0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6864   -2.9934    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457   -3.5762    1.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -4.4573    1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409   -5.0168    2.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471   -4.7935    0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -1.5940   -1.4099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7726   -1.7020   -2.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -2.4363   -3.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587   -2.5011   -4.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -3.0023   -3.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1294   -2.3146    3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3552   -2.4124    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1361   -0.0773    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2272   -0.4537    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1118   -0.0328    3.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0726    1.1733    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    0.0956    2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6066   -1.5324    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2061   -1.0574    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4846   -0.8870    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4785    1.4663    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7921    1.7124    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730    2.0913   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9773    0.4197   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    0.4984   -3.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7740   -0.6101   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361    2.2993   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    0.9685   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    1.1481    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    1.6105   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4163   -1.1764   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -0.5721    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -0.7840   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5237   -0.3018   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    1.0294   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    0.1648    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8923    1.9692    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4576   -0.5649    3.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9073   -4.3658    3.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147   -5.1587    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4305   -1.5185   -5.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843   -2.6727   -4.3744 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 20 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 27 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 37 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 19  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 19 79  1  6
 20 80  1  6
 24 81  1  1
 25 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  6
 29 89  1  0
 29 90  1  0
 30 91  1  1
 31 92  1  0
 32 93  1  1
 33 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  0
 37 98  1  6
 38 99  1  0
 38100  1  0
 41101  1  0
 41102  1  0
 41103  1  0
 43104  1  6
 46105  1  0
 46106  1  0
 46107  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      11.336  -2.038   2.197  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.215  -0.583   1.911  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.037   0.083   2.541  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.711  -0.474   2.128  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.434  -0.392   0.658  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.440   0.981   0.100  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.167   1.008  -1.343  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.895   0.526  -1.902  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.614   1.159  -1.533  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.033   0.936  -0.207  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.572  -0.509   0.010  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.497  -0.903  -0.995  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.321   0.012  -0.832  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.685  -0.048   0.541  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.517   0.912   0.637  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.542   0.663  -0.348  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.332   1.113  -1.521  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.731  -0.001  -0.133  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.628  -0.133  -1.217  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.945   0.570  -0.942  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.743   1.891  -0.494  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.152   2.978  -1.206  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.735   2.793  -2.301  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.884   4.340  -0.647  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.383   4.503  -0.560  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.543   5.342  -1.552  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.863  -0.216  -0.065  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.610   0.544   0.818  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.992   0.261   0.695  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.689   1.141   1.699  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.370   2.471   1.340  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.174   0.998   1.719  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.694   1.284   0.455  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.681  -0.327   2.181  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.302  -1.341   1.297  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.078  -1.132   0.665  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.604  -2.134  -0.181  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.686  -2.993   0.658  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.346  -3.576   1.740  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.407  -4.457   1.656  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.041  -5.017   2.880  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.847  -4.793   0.540  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.912  -1.594  -1.410  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.773  -1.702  -2.533  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.409  -2.436  -3.659  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.359  -2.501  -4.787  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.284  -3.002  -3.640  0.00  0.00           O+0
HETATM   48  H   UNK     0      11.129  -2.315   3.246  0.00  0.00           H+0
HETATM   49  H   UNK     0      12.355  -2.412   1.964  0.00  0.00           H+0
HETATM   50  H   UNK     0      10.659  -2.602   1.489  0.00  0.00           H+0
HETATM   51  H   UNK     0      12.136  -0.077   2.271  0.00  0.00           H+0
HETATM   52  H   UNK     0      11.227  -0.454   0.797  0.00  0.00           H+0
HETATM   53  H   UNK     0      10.112  -0.033   3.642  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.073   1.173   2.341  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.931   0.096   2.674  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.607  -1.532   2.443  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.206  -1.057   0.166  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.485  -0.887   0.471  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.479   1.466   0.303  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.792   1.712   0.621  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.273   2.091  -1.714  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.977   0.420  -1.920  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.952   0.498  -3.058  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.774  -0.610  -1.714  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.736   2.299  -1.654  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.820   0.969  -2.334  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.683   1.148   0.656  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.137   1.611  -0.024  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.416  -1.176  -0.216  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.229  -0.572   1.057  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.884  -0.784  -2.024  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.219  -1.976  -0.864  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.524  -0.302  -1.558  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.614   1.029  -1.144  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.369   0.165   1.368  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.275  -1.066   0.684  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.892   1.969   0.575  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.060   0.811   1.645  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.223   0.339  -2.143  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.460   0.648  -1.933  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.303   4.360   0.395  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.052   5.293  -1.283  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.866   3.542  -0.757  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.097   4.808   0.457  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.014   6.318  -1.457  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.453   5.050  -2.610  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.618   5.406  -1.315  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.578  -0.859  -0.649  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.359   0.422  -0.322  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.060  -0.826   0.949  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.219   0.973   2.685  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.521   2.737   1.772  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.560   1.824   2.380  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.479   2.207   0.155  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.458  -0.565   3.220  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.806  -0.279   2.112  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.613  -1.182   0.391  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.484  -2.772  -0.484  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.200  -3.763  -0.004  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.875  -2.315   1.013  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.569  -6.026   3.035  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.907  -4.366   3.768  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.115  -5.159   2.656  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.976  -2.166  -1.607  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.083  -3.262  -5.542  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.431  -1.519  -5.338  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.384  -2.673  -4.374  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51   52                                             
CONECT    3    2    4   53   54                                             
CONECT    4    3    5   55   56                                             
CONECT    5    4    6   57   58                                             
CONECT    6    5    7   59   60                                             
CONECT    7    6    8   61   62                                             
CONECT    8    7    9   63   64                                             
CONECT    9    8   10   65   66                                             
CONECT   10    9   11   67   68                                             
CONECT   11   10   12   69   70                                             
CONECT   12   11   13   71   72                                             
CONECT   13   12   14   73   74                                             
CONECT   14   13   15   75   76                                             
CONECT   15   14   16   77   78                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   43   79                                             
CONECT   20   19   21   27   80                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   81                                             
CONECT   25   24   82   83   84                                             
CONECT   26   24   85   86   87                                             
CONECT   27   20   28   36   88                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   89   90                                             
CONECT   30   29   31   32   91                                             
CONECT   31   30   92                                                       
CONECT   32   30   33   34   93                                             
CONECT   33   32   94                                                       
CONECT   34   32   35   95   96                                             
CONECT   35   34   97                                                       
CONECT   36   27   37                                                       
CONECT   37   36   38   43   98                                             
CONECT   38   37   39   99  100                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40  101  102  103                                             
CONECT   42   40                                                            
CONECT   43   37   44   19  104                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45  105  106  107                                             
CONECT   47   45                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   10                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   14                                                            
CONECT   77   15                                                            
CONECT   78   15                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   29                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   41                                                            
CONECT  104   43                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  214    0
END

RDKit          3D

107107  0  0  0  0  0  0  0  0999 V2000
   11.3357   -2.0382    2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154   -0.5833    1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0371    0.0830    2.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7111   -0.4738    2.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4343   -0.3920    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4396    0.9813    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1674    1.0076   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946    0.5263   -1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    1.1590   -1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    0.9356   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.5088    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -0.9026   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    0.0123   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -0.0476    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    0.9122    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    0.6633   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.1131   -1.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -0.0010   -0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279   -0.1329   -1.2166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9451    0.5696   -0.9420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7431    1.8913   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    2.9776   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    2.7927   -2.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839    4.3395   -0.6466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3826    4.5025   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    5.3419   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -0.2157   -0.0654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6104    0.5441    0.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9915    0.2612    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6888    1.1407    1.6994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3699    2.4710    1.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1738    0.9978    1.7194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6938    1.2839    0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6805   -0.3268    2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3023   -1.3410    1.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -1.1321    0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -2.1343   -0.1813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6864   -2.9934    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457   -3.5762    1.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -4.4573    1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409   -5.0168    2.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471   -4.7935    0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -1.5940   -1.4099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7726   -1.7020   -2.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -2.4363   -3.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587   -2.5011   -4.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -3.0023   -3.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1294   -2.3146    3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3552   -2.4124    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6587   -2.6021    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1361   -0.0773    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2272   -0.4537    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1118   -0.0328    3.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0726    1.1733    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    0.0956    2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6066   -1.5324    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2061   -1.0574    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7921    1.7124    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730    2.0913   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7361    2.2993   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    0.9685   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    1.1481    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    1.6105   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4163   -1.1764   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -0.5721    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -0.7840   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -1.9764   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237   -0.3018   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    1.0294   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    0.1648    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -1.0662    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    1.9692    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    0.8112    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230    0.3388   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    0.6475   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034    4.3597    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    5.2929   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664    3.5416   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    4.8082    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141    6.3178   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527    5.0496   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6177    5.4058   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5778   -0.8594   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3592    0.4218   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0596   -0.8260    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2193    0.9733    2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5210    2.7373    1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5598    1.8238    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4790    2.2072    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4576   -0.5649    3.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8064   -0.2789    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6129   -1.1818    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -2.7721   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995   -3.7627   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -2.3146    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -6.0262    3.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073   -4.3658    3.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147   -5.1587    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -2.1662   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0826   -3.2621   -5.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305   -1.5185   -5.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843   -2.6727   -4.3744 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
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3R,4S,5S,6R)-3-(Acetyloxy)-2-[(acetyloxy)methyl]-5-[(2-methylpropanoyl)oxy]-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl hexadecanoic acid	Generator

Chemical Formula

C₃₄H₆₀O₁₃

Average Mass

676.8410 Da

Monoisotopic Mass

676.40339 Da

IUPAC Name

(2R,3R,4S,5S,6R)-3-(acetyloxy)-2-[(acetyloxy)methyl]-5-[(2-methylpropanoyl)oxy]-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl hexadecanoate

Traditional Name

(2R,3R,4S,5S,6R)-3-(acetyloxy)-2-[(acetyloxy)methyl]-5-[(2-methylpropanoyl)oxy]-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H60O13/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(40)46-31-30(44-25(5)37)28(22-42-24(4)36)45-34(32(31)47-33(41)23(2)3)43-21-27(39)26(38)20-35/h23,26-28,30-32,34-35,38-39H,6-22H2,1-5H3/t26-,27+,28+,30+,31-,32-,34+/m0/s1

InChI Key

OSSMOMOLKPWUER-IZBVUKLXSA-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
Geotrichum	NPAtlas	12715867
Geotrichum candidum	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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Tetracarboxylic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Primary alcohol
Carbonyl group
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.9	ALOGPS
logP	5.25	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	184.35 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	169.14 m³·mol⁻¹	ChemAxon
Polarizability	74.89 Å³	ChemAxon
Number of Rings	1	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

NPA016155

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9116666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10941437

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ustilipid E3 (NP0004579)

MOL for NP0004579 (Ustilipid E3)

3D MOL for NP0004579 (Ustilipid E3)

3D SDF for NP0004579 (Ustilipid E3)

3D-SDF for NP0004579 (Ustilipid E3)

PDB for NP0004579 (Ustilipid E3)

3D PDB for NP0004579 (Ustilipid E3)

SMILES for NP0004579 (Ustilipid E3)

INCHI for NP0004579 (Ustilipid E3)

Structure for NP0004579 (Ustilipid E3)

3D Structure for NP0004579 (Ustilipid E3)