NP-MRD: Showing NP-Card for (2r)-2-(2-{[(5s,6s,7s,9r,16s,17s,18r,19s)-19-amino-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid (NP0276416)

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Record Information

Version

1.0

Created at

2022-09-09 00:31:57 UTC

Updated at

2022-09-09 00:31:57 UTC

NP-MRD ID

NP0276416

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-(2-{[(5s,6s,7s,9r,16s,17s,18r,19s)-19-amino-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

Description

(2R)-2-(2-{[(5S,6S,7S,9R,16S,17S,18R,19S)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid belongs to the class of organic compounds known as fumonisins. These are diesters of propane-1,2,3-tricarboxylic acid (TCA) and similar long-chain aminopolyol backbones (for FB1: 2S-amino-12S,16R-dimethyl-3S,5R,10R,14S,15R-pentahydroxyeicosane). Structurally, fumonisins resemble the sphingoid bases sphinganine (SA) and sphingosine (SO) to which TCA groups have been added at the C-14 and C-15 positions. It was first documented in 2022 (PMID: 36108129). Based on a literature review a significant number of articles have been published on (2R)-2-(2-{[(5S,6S,7S,9R,16S,17S,18R,19S)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid (PMID: 36108128) (PMID: 36108127) (PMID: 36108126) (PMID: 36108125).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092202312D          

 50 49  0  0  1  0            999 V2000
   17.5677    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    7.6677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9954    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8533    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8546    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5690    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    5.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    3.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    3.9552    0.0000 O   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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 20 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END

     RDKit          3D

109108  0  0  0  0  0  0  0  0999 V2000
   -5.5739   -2.3391   -5.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -1.8961   -4.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4670   -0.3930   -4.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    0.0848   -3.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -0.4466   -2.2627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8831   -0.0626   -1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -0.1926   -1.3040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8580   -0.8035   -0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -1.8586    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532   -2.3743    0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -2.4309    1.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797   -3.6850    1.5247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7737   -4.7398    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364   -5.9045    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -5.9709    0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964   -6.9955   -0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -4.1556    2.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021   -5.3004    3.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2681   -3.4093    3.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    1.2135   -1.0809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7973    1.6051   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    1.3839   -1.1391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0224    0.0714   -1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    2.1715   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    2.1198   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    0.9388   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    0.3134    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    1.3544    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    0.7313    2.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331   -0.4903    2.6432 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0686   -0.9091    4.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001   -0.1320    2.1033 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3208    0.2755    0.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663   -1.1384    2.4478 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6138   -0.5036    2.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748   -2.3814    1.6402 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1703   -3.2464    1.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5166   -3.1938    2.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516    1.8861   -0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029    2.9098   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393    3.3097   -2.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884    3.5192   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    4.7607    0.6295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4851    4.5202    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    5.7732    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821    5.8408    3.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895    6.9521    1.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477    5.8681   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570    6.8921   -0.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    5.7999   -1.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0306   -3.2958   -5.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639   -2.4627   -6.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826   -1.5868   -5.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280   -2.3299   -4.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405   -2.3397   -3.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851    0.0012   -5.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682    0.0009   -4.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -0.3339   -4.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543    1.1816   -3.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958   -1.5750   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678    0.7965   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5790   -0.9532   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265    0.1718   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -0.7945   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -2.7056    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960   -1.7139    2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3999   -3.4088    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757   -5.0451    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   -4.3307   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290   -6.8367   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8785   -2.7625    2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099    1.6960   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089    2.7340   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    1.1685    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    2.0208   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -0.4642   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284    0.2582   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -0.6919   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    1.7021    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    3.2194   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    2.9328   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    2.5552   -1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    1.3599   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.1175   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478   -0.5400    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -0.0781    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    2.1989    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4500   -1.3327    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5880    0.7937    2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1628    0.7401    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3307   -1.3120    3.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    0.3887    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5943   -2.1718    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788   -3.0345    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017   -4.3075    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6585   -3.3123    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7900   -3.8936    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2101   -3.7711    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901    3.8308   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652    2.7741    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919    5.0374    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    4.1491    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    3.7687    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843    7.6383    2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136    5.4530   -0.9244 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 14 15  2  0
 12 17  1  0
 17 19  1  0
 17 18  2  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 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
 34 36  1  0
 36 37  1  0
 36 38  1  0
 20 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 47  1  0
 45 46  2  0
 43 48  1  0
 48 50  1  0
 48 49  2  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  6
  6 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  6
 11 65  1  0
 11 66  1  0
 12 67  1  6
 13 68  1  0
 13 69  1  0
 16 70  1  0
 19 71  1  0
 20 72  1  6
 21 73  1  0
 21 74  1  0
 22 75  1  6
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  6
 31 92  1  0
 32 93  1  1
 33 94  1  0
 34 95  1  1
 35 96  1  0
 36 97  1  6
 37 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 42103  1  0
 42104  1  0
 43105  1  1
 44106  1  0
 44107  1  0
 47108  1  0
 50109  1  0
M  END


  Mrv1652309092202312D          

 50 49  0  0  1  0            999 V2000
   17.5677    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    7.6677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9954    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8533    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8546    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5690    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    5.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    3.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    3.9552    0.0000 O   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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 20 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276416

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@H](C)CCCCCC[C@H](O)[C@H](O)[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H59NO15/c1-5-6-12-20(3)32(50-29(42)18-23(34(47)48)16-27(39)40)25(49-28(41)17-22(33(45)46)15-26(37)38)14-19(2)11-9-7-8-10-13-24(36)31(44)30(43)21(4)35/h19-25,30-32,36,43-44H,5-18,35H2,1-4H3,(H,37,38)(H,39,40)(H,45,46)(H,47,48)/t19-,20+,21+,22-,23-,24+,25+,30-,31+,32+/m1/s1

> <INCHI_KEY>
WQXBMSIHHKRGPX-FSHQBAFISA-N

> <FORMULA>
C34H59NO15

> <MOLECULAR_WEIGHT>
721.838

> <EXACT_MASS>
721.388470204

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.01881867148633

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-{[(5S,6S,7S,9R,16S,17S,18R,19S)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

> <JCHEM_LOGP>
0.029341928788774438

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7459173747253973

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1587620031276766

> <JCHEM_PKA_STRONGEST_BASIC>
9.150006568012664

> <JCHEM_POLAR_SURFACE_AREA>
288.51

> <JCHEM_REFRACTIVITY>
175.13330000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-{[(5S,6S,7S,9R,16S,17S,18R,19S)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      32.793  14.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.459  15.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.126  14.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.792  15.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.458  14.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.125  15.083   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      26.125  12.003   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      24.791  14.313   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.456  14.313   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      18.123  12.003   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      22.124  14.313   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      20.790  15.083   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      23.457  15.083   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.459  10.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      40.795  14.313   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      42.129  10.463   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      43.463  14.313   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      44.796  10.463   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      28.792  10.463   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      27.458   9.693   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      27.458   8.153   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      26.125  10.463   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.791   9.693   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.457  10.463   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.124   9.693   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      22.124   8.153   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      20.790  10.463   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      24.791   8.153   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      23.457   7.383   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      26.125   7.383   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    7   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   20   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-(2-{[(5S,6S,7S,9R,16S,17S,18R,19S)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioate	Generator

Chemical Formula

C₃₄H₅₉NO₁₅

Average Mass

721.8380 Da

Monoisotopic Mass

721.38847 Da

IUPAC Name

(2R)-2-(2-{[(5S,6S,7S,9R,16S,17S,18R,19S)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

Traditional Name

(2R)-2-(2-{[(5S,6S,7S,9R,16S,17S,18R,19S)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

CAS Registry Number

Not Available

SMILES

CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@H](C)CCCCCC[C@H](O)[C@H](O)[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C34H59NO15/c1-5-6-12-20(3)32(50-29(42)18-23(34(47)48)16-27(39)40)25(49-28(41)17-22(33(45)46)15-26(37)38)14-19(2)11-9-7-8-10-13-24(36)31(44)30(43)21(4)35/h19-25,30-32,36,43-44H,5-18,35H2,1-4H3,(H,37,38)(H,39,40)(H,45,46)(H,47,48)/t19-,20+,21+,22-,23-,24+,25+,30-,31+,32+/m1/s1

InChI Key

WQXBMSIHHKRGPX-FSHQBAFISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fumonisins. These are diesters of propane-1,2,3-tricarboxylic acid (TCA) and similar long-chain aminopolyol backbones (for FB1: 2S-amino-12S,16R-dimethyl-3S,5R,10R,14S,15R-pentahydroxyeicosane). Structurally, fumonisins resemble the sphingoid bases sphinganine (SA) and sphingosine (SO) to which TCA groups have been added at the C-14 and C-15 positions.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Fumonisins

Direct Parent

Fumonisins

Alternative Parents

Substituents

Fumonisin skeleton
Fumonisin-skeleton
Hexacarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
1,3-aminoalcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Secondary alcohol
Carboxylic acid
Polyol
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Alcohol
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.029	ChemAxon
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	9.15	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	288.51 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	175.13 m³·mol⁻¹	ChemAxon
Polarizability	77.02 Å³	ChemAxon
Number of Rings	0	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163186127

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Magrath P: Regulating Midwives: Foreclosing Alternatives in the Policymaking Process in West Java, Indonesia. 2022. [PubMed:36108129 ]
Unnithan M: Conflicted Reproductive Governance: The Co-existence of Rights-Based Approaches and Coercion in India's Family Planning Policies. 2022. [PubMed:36108128 ]
Wallace LJ, MacDonald ME, Storeng KT: Introduction. 2022. [PubMed:36108127 ]
Davis-Floyd R: The International Childbirth Initiative: An Applied Anthropologist's Account of Developing Global Guidelines. 2022. [PubMed:36108126 ]
Drabo S: The Domestication of Misoprostol for Abortion in Burkina Faso: Interactions Between Caregivers, Drug Vendors and Women. 2022. [PubMed:36108125 ]
LOTUS database [Link]

Showing NP-Card for (2r)-2-(2-{[(5s,6s,7s,9r,16s,17s,18r,19s)-19-amino-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid (NP0276416)

MOL for NP0276416 ((2r)-2-(2-{[(5s,6s,7s,9r,16s,17s,18r,19s)-19-amino-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

3D MOL for NP0276416 ((2r)-2-(2-{[(5s,6s,7s,9r,16s,17s,18r,19s)-19-amino-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

3D SDF for NP0276416 ((2r)-2-(2-{[(5s,6s,7s,9r,16s,17s,18r,19s)-19-amino-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

3D-SDF for NP0276416 ((2r)-2-(2-{[(5s,6s,7s,9r,16s,17s,18r,19s)-19-amino-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

PDB for NP0276416 ((2r)-2-(2-{[(5s,6s,7s,9r,16s,17s,18r,19s)-19-amino-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

3D PDB for NP0276416 ((2r)-2-(2-{[(5s,6s,7s,9r,16s,17s,18r,19s)-19-amino-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

SMILES for NP0276416 ((2r)-2-(2-{[(5s,6s,7s,9r,16s,17s,18r,19s)-19-amino-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

INCHI for NP0276416 ((2r)-2-(2-{[(5s,6s,7s,9r,16s,17s,18r,19s)-19-amino-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

Structure for NP0276416 ((2r)-2-(2-{[(5s,6s,7s,9r,16s,17s,18r,19s)-19-amino-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

3D Structure for NP0276416 ((2r)-2-(2-{[(5s,6s,7s,9r,16s,17s,18r,19s)-19-amino-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)