NP-MRD: Showing NP-Card for (2s,3r,4s)-4-[(2s,7s,8r,9s)-2-[(2s,2'r,3's,5r,5'r)-2-ethyl-5'-[(2s,3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid (NP0245035)

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Record Information

Version

2.0

Created at

2022-09-07 05:58:05 UTC

Updated at

2022-09-07 05:58:05 UTC

NP-MRD ID

NP0245035

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s)-4-[(2s,7s,8r,9s)-2-[(2s,2'r,3's,5r,5'r)-2-ethyl-5'-[(2s,3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

Description

Monensin, also known as coban or monensin sodium, belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain. (2s,3r,4s)-4-[(2s,7s,8r,9s)-2-[(2s,2'r,3's,5r,5'r)-2-ethyl-5'-[(2s,3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid is found in Streptomyces cinnamonensis. (2s,3r,4s)-4-[(2s,7s,8r,9s)-2-[(2s,2'r,3's,5r,5'r)-2-ethyl-5'-[(2s,3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid was first documented in 2022 (PMID: 36087440). Based on a literature review a small amount of articles have been published on monensin (PMID: 36078011) (PMID: 36076555) (PMID: 36059446) (PMID: 36046092).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207582D          

 47 51  0  0  1  0            999 V2000
   -3.1881    0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -0.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3811   -0.9759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8962   -1.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -2.3108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1262   -3.0954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3192   -3.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -4.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3358   -3.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -4.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -4.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -4.6647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3614   -5.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -4.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -3.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4852   -3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -1.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8332   -0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.0862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1715   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6820   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5070   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -0.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  6  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  1  0  0  0
 24 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  1  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 34 45  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 24 46  1  6  0  0  0
 23 47  1  0  0  0  0
  3 47  1  0  0  0  0
M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
   -2.5179    2.1189    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819    1.6772   -1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351    0.1571   -0.9984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0049   -0.4505   -0.9320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7278   -0.1263    0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136   -1.0834    0.3557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1061   -0.5102    0.2115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9920   -1.5791    0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2569   -1.1137    0.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2088   -0.3536   -1.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1755   -2.3003   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7417   -3.1628   -1.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7637   -0.3046    1.2117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7452    0.7191    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6698    0.3809    1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3988    0.5448    1.2133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4856    1.8981    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   -2.1498   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -1.9279   -1.0917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2592   -2.7241   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -0.2349   -2.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798   -0.7286   -1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    0.0463   -0.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5772   -0.4216    0.3916 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4445   -1.9254    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    0.1974    1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993    0.8058    1.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    0.8499    0.5780 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0910    2.1302   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    3.2064   -0.0498 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3787    3.7386   -1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    2.7840    0.5232 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3809    2.9720    1.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    1.3494    0.0705 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0597    1.0151    0.0847 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7471    1.1208    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431   -0.2343   -0.6941 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7952   -0.4771   -0.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4710   -0.3321   -1.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6242   -1.4465   -0.3179 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7402   -1.8685    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9491   -2.6166   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186   -3.1355   -1.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2201   -3.2185   -1.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.5633    0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -0.1932   -0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -0.1890    0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    2.2197    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    3.1467    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    1.4385    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    2.2489   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    1.8926   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741   -0.0097   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283   -1.5414    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2754   -0.1139   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2676   -0.9158   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2234   -2.8658    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1964   -1.9014   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0561   -3.7653   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3503   -0.9813    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6762    1.6925    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0468    1.3494    2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4518   -0.2479    2.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5223    0.6165    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5362    2.0719    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2136    2.7230    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8947    1.8616   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936   -3.1745   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516   -1.9148   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -2.2424   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -2.1278    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310   -3.1332   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -3.6266    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -1.0007   -2.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    0.6745   -2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -0.4095   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4262   -2.2380    0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1626   -2.2609    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    0.9902    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -0.5486    2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    1.8170    2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8088    1.9790   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    2.5601    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    4.0991    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746    3.1848   -2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3192    2.0761    2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    3.6042    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002    1.3465   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5295    1.8596   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7333    0.5888    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220    0.6798    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552    2.1881    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    0.0058   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0281   -1.0382   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5413   -0.5690   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3872    0.6708   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241   -1.2521   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -1.5510    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218   -3.0016    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532   -1.6773    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2417   -4.2456   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 37101  1  6
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 39103  1  0
 39104  1  0
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 41106  1  0
 41107  1  0
 41108  1  0
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  4 53  1  6
  6 54  1  1
 18 70  1  0
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  7 55  1  6
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 15 64  1  0
 15 65  1  0
 16 66  1  1
 17 67  1  0
 17 68  1  0
 17 69  1  0
M  END


  Mrv1652309072207582D          

 47 51  0  0  1  0            999 V2000
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   -2.3811   -0.9759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8962   -1.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1262   -3.0954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3192   -3.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -4.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3358   -3.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2606   -4.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -4.6647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3614   -5.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -4.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -3.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4852   -3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -1.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8332   -0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.0862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1715   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6820   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5070   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -0.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  6  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  1  0  0  0
 24 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  1  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 34 45  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 24 46  1  6  0  0  0
 23 47  1  0  0  0  0
  3 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245035

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@]1(CC[C@@H](O1)[C@]1(C)CCC2(C[C@H](O)[C@@H](C)[C@H](O2)[C@@H](C)[C@@H](OC)[C@H](C)C(O)=O)O1)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@@](O)(CO)[C@H](C)C[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35?,36-/m0/s1

> <INCHI_KEY>
GAOZTHIDHYLHMS-ZHWDXKHISA-N

> <FORMULA>
C36H62O11

> <MOLECULAR_WEIGHT>
670.881

> <EXACT_MASS>
670.429212816

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
74.22895851095005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S)-4-[(2S,7S,8R,9S)-2-[(2S,2'R,3'S,5R,5'R)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

> <JCHEM_LOGP>
4.816267208666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.107248313315344

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.23615976355167

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928957471028724

> <JCHEM_POLAR_SURFACE_AREA>
153.37

> <JCHEM_REFRACTIVITY>
172.37980000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S)-4-[(2S,7S,8R,9S)-2-[(2S,2'R,3'S,5R,5'R)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.951   1.428   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.475  -0.037   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.969  -0.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.445  -1.822   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.540  -3.068   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.445  -4.313   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.969  -5.778   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.463  -6.098   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.987  -7.563   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.627  -6.840   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.039  -8.776   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.486  -8.562   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.017  -8.707   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.541 -10.172   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.523  -8.387   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.999  -6.923   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.506  -6.602   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.909  -3.838   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.909  -2.298   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.155  -1.392   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.808   1.174   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.302   1.495   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.532   0.161   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.320  -1.506   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.450   3.437   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.450  -1.897   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.990  -1.897   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.680  -3.231   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.140  -3.231   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.370  -1.897   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.450  -4.565   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.680  -5.898   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.990  -4.565   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.760  -5.898   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.760  -3.231   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.140  -0.564   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.562  -0.983   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21   47                                             
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   13                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16                                                            
CONECT   18    6   19                                                       
CONECT   19   18    4   20                                                  
CONECT   20   19                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   47                                                  
CONECT   24   23   25   26   46                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   45   46                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   45                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   34   28                                                       
CONECT   46   28   24                                                       
CONECT   47   23    3                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
Coban	MeSH
Monensin a sodium complex	MeSH
Monensin monosodium salt	MeSH
Monensin sodium	MeSH
Monensin-a-sodium complex	MeSH
Rumensin	MeSH

Chemical Formula

C₃₆H₆₂O₁₁

Average Mass

670.8810 Da

Monoisotopic Mass

670.42921 Da

IUPAC Name

(2S,3R,4S)-4-[(2S,7S,8R,9S)-2-[(2S,2'R,3'S,5R,5'R)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@]1(CC[C@@H](O1)[C@]1(C)CCC2(C[C@H](O)[C@@H](C)[C@H](O2)[C@@H](C)[C@@H](OC)[C@H](C)C(O)=O)O1)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@@](O)(CO)[C@H](C)C[C@@H]1C

InChI Identifier

InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35?,36-/m0/s1

InChI Key

GAOZTHIDHYLHMS-ZHWDXKHISA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces cinnamonensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Heterocyclic fatty acids

Alternative Parents

Substituents

Branched fatty acid
Ketal
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Oxane
Oxolane
Hemiacetal
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.82	ChemAxon
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	172.38 m³·mol⁻¹	ChemAxon
Polarizability	74.23 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017693

Chemspider ID

22871392

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Monensin

METLIN ID

Not Available

PubChem Compound

12912923

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mikulski D, Juskiewicz J, Ognik K, Zdunczyk P, Smagiel R, Jankowski J: Gastrointestinal tract and neuroendocrine system responses of young turkeys to the early administration of antibiotics or feeding a diet containing a coccidiostat. Poult Sci. 2022 Nov;101(11):102098. doi: 10.1016/j.psj.2022.102098. Epub 2022 Aug 2. [PubMed:36087440 ]
Guo X, Liu Y, Jiang Y, Yao J, Li Z: Ruminal Bacterial Community Successions in Response to Monensin Supplementation in Goats. Animals (Basel). 2022 Sep 4;12(17):2291. doi: 10.3390/ani12172291. [PubMed:36078011 ]
Urbaniak A, Reed MR, Heflin B, Gaydos J, Pina-Oviedo S, Jedrzejczyk M, Klejborowska G, Stepczynska N, Chambers TC, Tackett AJ, Rodriguez A, Huczynski A, Eoff RL, MacNicol AM: Anti-glioblastoma activity of monensin and its analogs in an organoid model of cancer. Biomed Pharmacother. 2022 Sep;153:113440. doi: 10.1016/j.biopha.2022.113440. Epub 2022 Jul 20. [PubMed:36076555 ]
Manzanares-Meza LD, Gutierrez-Roman CI, Jimenez-Pineda A, Castro-Martinez F, Patino-Lopez G, Rodriguez-Arellano E, Valle-Rios R, Ortiz-Navarrete VF, Medina-Contreras O: IL-36gamma is secreted through an unconventional pathway using the Gasdermin D and P2X7R membrane pores. Front Immunol. 2022 Aug 18;13:979749. doi: 10.3389/fimmu.2022.979749. eCollection 2022. [PubMed:36059446 ]
Vedovatto M, Izquierdo V, Palmer E, Oliveira RA, Silva HM, Vendramini JMB, Moriel P: Monensin supplementation during late gestation of beef cows alters maternal plasma concentrations of insulin-like growth factors 1 and 2 and enhances offspring preweaning growth. Transl Anim Sci. 2022 Aug 3;6(3):txac105. doi: 10.1093/tas/txac105. eCollection 2022 Jul. [PubMed:36046092 ]
LOTUS database [Link]

Showing NP-Card for (2s,3r,4s)-4-[(2s,7s,8r,9s)-2-[(2s,2'r,3's,5r,5'r)-2-ethyl-5'-[(2s,3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid (NP0245035)

MOL for NP0245035 ((2s,3r,4s)-4-[(2s,7s,8r,9s)-2-[(2s,2'r,3's,5r,5'r)-2-ethyl-5'-[(2s,3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

3D MOL for NP0245035 ((2s,3r,4s)-4-[(2s,7s,8r,9s)-2-[(2s,2'r,3's,5r,5'r)-2-ethyl-5'-[(2s,3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

3D SDF for NP0245035 ((2s,3r,4s)-4-[(2s,7s,8r,9s)-2-[(2s,2'r,3's,5r,5'r)-2-ethyl-5'-[(2s,3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

3D-SDF for NP0245035 ((2s,3r,4s)-4-[(2s,7s,8r,9s)-2-[(2s,2'r,3's,5r,5'r)-2-ethyl-5'-[(2s,3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

PDB for NP0245035 ((2s,3r,4s)-4-[(2s,7s,8r,9s)-2-[(2s,2'r,3's,5r,5'r)-2-ethyl-5'-[(2s,3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

3D PDB for NP0245035 ((2s,3r,4s)-4-[(2s,7s,8r,9s)-2-[(2s,2'r,3's,5r,5'r)-2-ethyl-5'-[(2s,3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

SMILES for NP0245035 ((2s,3r,4s)-4-[(2s,7s,8r,9s)-2-[(2s,2'r,3's,5r,5'r)-2-ethyl-5'-[(2s,3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

INCHI for NP0245035 ((2s,3r,4s)-4-[(2s,7s,8r,9s)-2-[(2s,2'r,3's,5r,5'r)-2-ethyl-5'-[(2s,3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

Structure for NP0245035 ((2s,3r,4s)-4-[(2s,7s,8r,9s)-2-[(2s,2'r,3's,5r,5'r)-2-ethyl-5'-[(2s,3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

3D Structure for NP0245035 ((2s,3r,4s)-4-[(2s,7s,8r,9s)-2-[(2s,2'r,3's,5r,5'r)-2-ethyl-5'-[(2s,3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)