NP-MRD: Showing NP-Card for 4-(2-{5'-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid (NP0179149)

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Record Information

Version

2.0

Created at

2022-09-03 17:17:12 UTC

Updated at

2022-09-03 17:17:12 UTC

NP-MRD ID

NP0179149

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(2-{5'-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid

Description

Kijimicin belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain. Kijimicin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507152D          

 48 52  0  0  0  0            999 V2000
   -3.8369   -5.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522   -6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -5.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -4.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -4.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   -5.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802   -4.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -4.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   -3.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -3.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -3.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -2.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    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
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    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  0  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  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 10 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 19 24  1  0  0  0  0
 23 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
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 31 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
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 28 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
   11.1454    0.6744    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8360    1.0745    2.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    1.4434    1.2194 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1490    2.5202    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2633    0.3284    0.3364 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2977   -0.0632   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -0.8899    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172   -1.0921    0.6857 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2752   -2.5456    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -0.1668   -0.4589 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4844   -0.8770   -1.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.4373   -0.5902 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4214    1.2397    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    1.3491    0.2588 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1177    1.6382    1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850    0.0198   -0.3588 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7516    0.0061   -1.5323 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3675    0.6084   -2.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -1.4453   -1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515   -1.3359   -2.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647    0.0019   -2.2202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7958    0.0285   -1.7840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7169   -0.6909   -2.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -0.8148   -1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -0.8901   -0.4881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7650    0.0728    0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871    0.0349    0.6359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4904    1.3939    1.1209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7800    1.7919    2.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8873    1.8886    1.1128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8091    1.2085    1.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3597    1.9330    2.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4185    2.1388   -0.2922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6435    3.1577   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8213    2.5868   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2116    3.7473   -0.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8262    1.7496    0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415   -1.1260    1.5321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6618   -1.4463    2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9609   -2.3579    0.6772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8520   -2.4613   -0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5944   -3.6160   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333   -2.2296    0.1967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2177   -3.3852   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -0.7244   -0.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    0.5201   -1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.5147   -0.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836    0.8340   -0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5698    1.4749    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1543   -0.3308    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8540    0.5675    2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0404    2.0082    2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4847    0.3454    2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8930    1.7926    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0615    2.5021    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6533   -1.1080   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8500   -0.0719   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1138    0.6834   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8953   -0.7875    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2624   -0.6532    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2565   -1.9037   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -1.9791   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -1.4213   -3.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9437   -0.0863   -3.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785   -1.6669   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2244   -3.7069   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3210   -3.7139    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -2.2491    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1377   -3.3590   -1.0030 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
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
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 37100  1  0
 38101  1  1
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 40105  1  1
 42106  1  0
 42107  1  0
 42108  1  0
 43109  1  1
 44110  1  0
 44111  1  0
 44112  1  0
M  END


  Mrv1533004251507152D          

 48 52  0  0  0  0            999 V2000
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   -3.0917   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4521   -1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    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
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    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  0  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  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 21 22  1  0  0  0  0
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 26 27  1  0  0  0  0
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 25 29  1  0  0  0  0
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 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 31 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
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 28 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(O)C1(C)CC(C)C(O)(O1)C1CC(C)C(O1)C1(C)CCC(O1)C1CCC2(O1)OC(C(C)C(OC)C(C)C(O)=O)C(C)C(OC)C2C

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O11/c1-12-27(38)35(9)18-20(3)37(41,48-35)28-17-19(2)32(44-28)34(8)15-13-25(45-34)26-14-16-36(46-26)24(7)31(43-11)22(5)30(47-36)21(4)29(42-10)23(6)33(39)40/h19-32,38,41H,12-18H2,1-11H3,(H,39,40)

> <INCHI_KEY>
DQQFPJYHEYSNAS-UHFFFAOYSA-N

> <FORMULA>
C37H64O11

> <MOLECULAR_WEIGHT>
684.908

> <EXACT_MASS>
684.444862881

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
77.00707050068661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(5-{5-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl}-5-methyloxolan-2-yl)-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
5.440579114

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.937358081484945

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.423386046286682

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2338451831764425

> <JCHEM_POLAR_SURFACE_AREA>
142.37

> <JCHEM_REFRACTIVITY>
177.10040000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(5-{5-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl}-5-methyloxolan-2-yl)-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -7.162 -11.026   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.698 -11.502   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.553 -10.472   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.088 -10.948   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.873  -8.966   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.342  -8.805   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.338  -9.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.243  -8.196   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.783  -8.196   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.338  -6.950   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.672  -6.180   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.873  -7.426   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.712  -5.543   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.482  -4.209   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.451  -3.065   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.771  -1.558   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.044  -3.691   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.205  -5.223   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.711  -2.921   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.084  -4.328   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.616  -1.675   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.711  -0.429   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.246  -0.905   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.246  -2.445   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.000   0.000   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  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.140   2.104   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.450   3.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.680   4.771   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.990   3.437   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.760   2.104   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.300   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.760   4.771   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.990   6.105   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.300   4.771   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.070   6.105   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.070   3.437   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.450  -1.897   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.680  -3.231   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.370  -1.897   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   12                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10    5                                                       
CONECT   13   10   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20   21   24                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   47                                             
CONECT   29   28   25                                                       
CONECT   30   28   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   31   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   28   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
Kijimycin	MeSH

Chemical Formula

C₃₇H₆₄O₁₁

Average Mass

684.9080 Da

Monoisotopic Mass

684.44486 Da

IUPAC Name

4-[2-(5-{5-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl}-5-methyloxolan-2-yl)-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

Traditional Name

4-[2-(5-{5-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl}-5-methyloxolan-2-yl)-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(O)C1(C)CC(C)C(O)(O1)C1CC(C)C(O1)C1(C)CCC(O1)C1CCC2(O1)OC(C(C)C(OC)C(C)C(O)=O)C(C)C(OC)C2C

InChI Identifier

InChI=1S/C37H64O11/c1-12-27(38)35(9)18-20(3)37(41,48-35)28-17-19(2)32(44-28)34(8)15-13-25(45-34)26-14-16-36(46-26)24(7)31(43-11)22(5)30(47-36)21(4)29(42-10)23(6)33(39)40/h19-32,38,41H,12-18H2,1-11H3,(H,39,40)

InChI Key

DQQFPJYHEYSNAS-UHFFFAOYSA-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 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
Tetrahydrofuran
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
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	3.47	ALOGPS
logP	5.44	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	177.1 m³·mol⁻¹	ChemAxon
Polarizability	77.01 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

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

159583

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(2-{5'-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid (NP0179149)

MOL for NP0179149 (4-(2-{5'-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

3D MOL for NP0179149 (4-(2-{5'-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

3D SDF for NP0179149 (4-(2-{5'-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

3D-SDF for NP0179149 (4-(2-{5'-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

PDB for NP0179149 (4-(2-{5'-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

3D PDB for NP0179149 (4-(2-{5'-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

SMILES for NP0179149 (4-(2-{5'-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

INCHI for NP0179149 (4-(2-{5'-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

Structure for NP0179149 (4-(2-{5'-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

3D Structure for NP0179149 (4-(2-{5'-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)