NP-MRD: Showing NP-Card for (2z)-2-[(4e)-2,6-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-1-yl]heptacos-2-enoic acid (NP0261730)

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Record Information

Version

1.0

Created at

2022-09-08 04:15:21 UTC

Updated at

2022-09-08 04:15:22 UTC

NP-MRD ID

NP0261730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-2-[(4e)-2,6-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-1-yl]heptacos-2-enoic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082206152D          

 50 50  0  0  0  0            999 V2000
   19.9737   -5.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3978   -5.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1438   -6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8219   -5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5679   -5.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2460   -5.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9920   -5.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6701   -5.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4161   -5.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0942   -5.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8402   -5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5183   -5.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2643   -5.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9424   -5.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6884   -5.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7562   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5022   -6.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1803   -6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9263   -6.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6044   -5.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3504   -6.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0285   -5.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7745   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4526   -5.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1986   -6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8767   -5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6227   -5.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3009   -5.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6905   -6.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4365   -7.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5043   -7.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2503   -8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9284   -7.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.3181   -9.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0640   -9.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1318  -10.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8778  -10.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.9456  -11.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6916  -11.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7594  -12.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.2675  -11.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3353  -12.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5215  -11.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8434  -12.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4537  -10.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7077  -10.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2664   -6.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0124   -7.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5883   -7.3621    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  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 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
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
 26 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END

     RDKit          3D

124124  0  0  0  0  0  0  0  0999 V2000
   16.3089   -1.8778    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1587   -0.6705    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4736   -0.0718   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319    0.3533   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4136    0.9095   -1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765    1.4946   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8705    0.7290   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7474    0.3291   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5418   -0.4516    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2020    0.1912    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0105    1.5031    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583    2.2420    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4459    1.7649    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    0.4884    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    0.2766    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    0.3066    2.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    0.0350    2.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    1.0299    2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    0.6564    2.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    1.6322    1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    1.3404    2.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -0.0751    1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931   -0.2741    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    0.6057   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338    0.2726    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117   -0.2433   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5762   -0.5001   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9459   -1.9076   -0.0850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9846   -2.5819    0.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3053   -2.8079   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4671   -2.5541   -2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3559   -1.5882   -1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4957   -1.4881   -2.8979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9195   -1.8488   -4.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7418   -0.2946   -1.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -13.2316   -1.3006    1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2602   -1.1074    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2821    1.2589    1.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1732    1.4694   -0.4047 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -15.1258   -0.1785   -1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9481   -0.5007   -2.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8970   -0.9497   -2.9465 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0156   -2.5776    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7702   -2.3207   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1716   -1.0045   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4191   -0.8286   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0277    0.7951   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6839    2.5183   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6933    2.5691    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1688   -0.7362    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.5454   -1.0137    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1458   -2.4092    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2777   -0.9352    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1167   -1.4206    2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2073    1.1163    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1644    2.2295    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.8237    1.2281   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8223   -1.0756   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -0.9633   -3.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 35112  1  0
 37113  1  6
 39114  1  6
 40115  1  0
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 42118  1  1
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 44120  1  6
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 46122  1  6
 47123  1  0
 50124  1  0
M  END


  Mrv1652309082206152D          

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   20.7197   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3978   -5.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1438   -6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8219   -5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5679   -5.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2460   -5.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9920   -5.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6701   -5.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4161   -5.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0942   -5.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8402   -5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5183   -5.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2643   -5.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9424   -5.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6884   -5.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7562   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5022   -6.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1803   -6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9263   -6.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6044   -5.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3504   -6.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0285   -5.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7745   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4526   -5.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1986   -6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8767   -5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6227   -5.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3009   -5.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6905   -6.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4365   -7.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5043   -7.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2503   -8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9284   -7.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.3181   -9.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0640   -9.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1318  -10.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8778  -10.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.9456  -11.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6916  -11.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7594  -12.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.2675  -11.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3353  -12.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5215  -11.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8434  -12.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4537  -10.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7077  -10.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2664   -6.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0124   -7.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5883   -7.3621    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  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 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
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
 26 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC\C=C(\CC(O)C\C=C\C(O)COC1OC(CO)C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H74O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-32(39(47)48)29-33(42)27-25-28-34(43)31-49-40-38(46)37(45)36(44)35(30-41)50-40/h25-26,28,33-38,40-46H,2-24,27,29-31H2,1H3,(H,47,48)/b28-25+,32-26-

> <INCHI_KEY>
UJPWQNSWFSMAKJ-ONBWRDELSA-N

> <FORMULA>
C40H74O10

> <MOLECULAR_WEIGHT>
715.022

> <EXACT_MASS>
714.528198583

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.87494275573252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-[(4E)-2,6-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-1-yl]heptacos-2-enoic acid

> <JCHEM_LOGP>
8.332473468666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.204786471629328

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.671281341772962

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7463301883725517

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
199.08660000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-[(4E)-2,6-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-1-yl]heptacos-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      37.284 -10.892   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.677 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.943 -10.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.335 -11.331   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.601 -10.454   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      43.993 -11.111   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      45.259 -10.234   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      46.652 -10.892   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      47.918 -10.015   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.310 -10.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.576  -9.796   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      51.968 -10.454   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      53.234  -9.577   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      54.627 -10.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      55.893  -9.357   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      57.285 -10.015   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      57.412 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      58.804 -12.208   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      60.070 -11.331   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      61.462 -11.989   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      62.728 -11.111   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      64.121 -11.769   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      65.387 -10.892   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      66.779 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      68.045 -10.673   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      69.437 -11.331   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      70.703 -10.454   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      72.096 -11.111   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      73.362 -10.234   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      72.222 -12.646   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      73.615 -13.304   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      73.741 -14.839   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      75.134 -15.497   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      76.400 -14.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      75.260 -17.031   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      76.653 -17.689   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      76.779 -19.224   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      78.172 -19.882   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      78.298 -21.416   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      79.691 -22.074   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      79.818 -23.609   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      77.033 -22.294   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      77.159 -23.828   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      75.640 -21.636   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      74.374 -22.513   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      75.514 -20.101   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      74.121 -19.443   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      69.564 -12.866   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      70.956 -13.523   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      68.298 -13.743   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   48                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   37   47                                                  
CONECT   47   46                                                            
CONECT   48   26   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₇₄O₁₀

Average Mass

715.0220 Da

Monoisotopic Mass

714.52820 Da

IUPAC Name

(2Z)-2-[(4E)-2,6-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-1-yl]heptacos-2-enoic acid

Traditional Name

(2Z)-2-[(4E)-2,6-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-1-yl]heptacos-2-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC\C=C(\CC(O)C\C=C\C(O)COC1OC(CO)C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C40H74O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-32(39(47)48)29-33(42)27-25-28-34(43)31-49-40-38(46)37(45)36(44)35(30-41)50-40/h25-26,28,33-38,40-46H,2-24,27,29-31H2,1H3,(H,47,48)/b28-25+,32-26-

InChI Key

UJPWQNSWFSMAKJ-ONBWRDELSA-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

Classification

Not classified

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	8.33	ChemAxon
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	199.09 m³·mol⁻¹	ChemAxon
Polarizability	88.87 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-2-[(4e)-2,6-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-1-yl]heptacos-2-enoic acid (NP0261730)

MOL for NP0261730 ((2z)-2-[(4e)-2,6-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-1-yl]heptacos-2-enoic acid)

3D MOL for NP0261730 ((2z)-2-[(4e)-2,6-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-1-yl]heptacos-2-enoic acid)

3D SDF for NP0261730 ((2z)-2-[(4e)-2,6-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-1-yl]heptacos-2-enoic acid)

3D-SDF for NP0261730 ((2z)-2-[(4e)-2,6-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-1-yl]heptacos-2-enoic acid)

PDB for NP0261730 ((2z)-2-[(4e)-2,6-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-1-yl]heptacos-2-enoic acid)

3D PDB for NP0261730 ((2z)-2-[(4e)-2,6-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-1-yl]heptacos-2-enoic acid)

SMILES for NP0261730 ((2z)-2-[(4e)-2,6-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-1-yl]heptacos-2-enoic acid)

INCHI for NP0261730 ((2z)-2-[(4e)-2,6-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-1-yl]heptacos-2-enoic acid)

Structure for NP0261730 ((2z)-2-[(4e)-2,6-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-1-yl]heptacos-2-enoic acid)

3D Structure for NP0261730 ((2z)-2-[(4e)-2,6-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-1-yl]heptacos-2-enoic acid)