NP-MRD: Showing NP-Card for (3r,4s,6s,8s,10r,12r,14r,15s,16r,17e,19e,21e,23e,25e,27s,28r)-16-[(2r)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (NP0297009)

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Record Information

Version

2.0

Created at

2022-09-10 06:57:38 UTC

Updated at

2022-09-10 06:57:38 UTC

NP-MRD ID

NP0297009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4s,6s,8s,10r,12r,14r,15s,16r,17e,19e,21e,23e,25e,27s,28r)-16-[(2r)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

Description

15-Glycidylfilipin III belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (3r,4s,6s,8s,10r,12r,14r,15s,16r,17e,19e,21e,23e,25e,27s,28r)-16-[(2r)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one is found in Streptomyces lavenduligriseus. Based on a literature review very few articles have been published on 15-glycidylfilipin III.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102208572D          

 52 52  0  0  1  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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  6  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  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  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
  8 51  1  0  0  0  0
 51 52  1  6  0  0  0
M  END

     RDKit          3D

116116  0  0  0  0  0  0  0  0999 V2000
   -9.2739    0.2192    2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7036   -0.4929    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7411   -0.1704   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3180   -0.6214    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4644   -0.2496   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0069   -0.6114   -0.9950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3682   -0.1996   -2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -0.0468    0.2592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0492   -0.4819    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943    0.4280    0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -1.7870    0.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595   -2.6567   -0.5956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0796   -4.0231   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -2.8520   -0.6373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4574   -2.9270    0.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -4.0824   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -4.9197   -1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -4.9529   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595   -4.2748   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -3.3003   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -2.0013   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -1.1622   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -1.0685    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533   -1.7950    1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325   -1.6032    2.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488   -2.5226    3.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.5842    1.4797 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1269    3.8207   -1.4095 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1055    4.7563   -1.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    4.4269   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    4.7907   -0.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7291    5.3219    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    3.5284   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459    3.4380   -0.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8677    3.5438    0.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5498    1.4817    0.2893 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.7852   -0.4913    2.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4344   -4.4973    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812   -3.8304    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5184   -3.9007    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -4.2681   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 71  1  6
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 12 67  1  6
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 13 69  1  0
 13 70  1  0
M  END


  Mrv1652309102208572D          

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    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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  6  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  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  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
  8 51  1  0  0  0  0
 51 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0297009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@H](O)[C@H](OC[C@H](O)CO)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H64O14/c1-4-5-11-16-32(46)35-33(47)20-28(42)18-26(40)17-27(41)19-29(43)21-34(48)36(49)37(51-23-30(44)22-39)24(2)14-12-9-7-6-8-10-13-15-31(45)25(3)52-38(35)50/h6-10,12-15,25-37,39-49H,4-5,11,16-23H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,24-14+/t25-,26+,27-,28+,29-,30-,31+,32-,33+,34-,35-,36+,37-/m1/s1

> <INCHI_KEY>
SAWAZACKFCTFPU-AOAJZMDUSA-N

> <FORMULA>
C38H64O14

> <MOLECULAR_WEIGHT>
744.916

> <EXACT_MASS>
744.429606741

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.56211824278654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,6S,8S,10R,12R,14R,15S,16R,17E,19E,21E,23E,25E,27S,28R)-16-[(2R)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

> <JCHEM_LOGP>
-1.3586029333333323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.463690734999595

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.905547481393778

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7598083292816007

> <JCHEM_POLAR_SURFACE_AREA>
258.05999999999995

> <JCHEM_REFRACTIVITY>
199.93740000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,6S,8S,10R,12R,14R,15S,16R,17E,19E,21E,23E,25E,27S,28R)-16-[(2R)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      20.005   3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      22.673   2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.667  -4.620   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   51                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   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   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   27   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50    8   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₄O₁₄

Average Mass

744.9160 Da

Monoisotopic Mass

744.42961 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@H](O)[C@H](OC[C@H](O)CO)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC1=O

InChI Identifier

InChI=1S/C38H64O14/c1-4-5-11-16-32(46)35-33(47)20-28(42)18-26(40)17-27(41)19-29(43)21-34(48)36(49)37(51-23-30(44)22-39)24(2)14-12-9-7-6-8-10-13-15-31(45)25(3)52-38(35)50/h6-10,12-15,25-37,39-49H,4-5,11,16-23H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,24-14+/t25-,26+,27-,28+,29-,30-,31+,32-,33+,34-,35-,36+,37-/m1/s1

InChI Key

SAWAZACKFCTFPU-AOAJZMDUSA-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 lavenduligriseus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Fatty alcohol
Glycerolipid
Glycerol ether
Fatty acyl
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

139589354

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,4s,6s,8s,10r,12r,14r,15s,16r,17e,19e,21e,23e,25e,27s,28r)-16-[(2r)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (NP0297009)

MOL for NP0297009 ((3r,4s,6s,8s,10r,12r,14r,15s,16r,17e,19e,21e,23e,25e,27s,28r)-16-[(2r)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D MOL for NP0297009 ((3r,4s,6s,8s,10r,12r,14r,15s,16r,17e,19e,21e,23e,25e,27s,28r)-16-[(2r)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D SDF for NP0297009 ((3r,4s,6s,8s,10r,12r,14r,15s,16r,17e,19e,21e,23e,25e,27s,28r)-16-[(2r)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D-SDF for NP0297009 ((3r,4s,6s,8s,10r,12r,14r,15s,16r,17e,19e,21e,23e,25e,27s,28r)-16-[(2r)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

PDB for NP0297009 ((3r,4s,6s,8s,10r,12r,14r,15s,16r,17e,19e,21e,23e,25e,27s,28r)-16-[(2r)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D PDB for NP0297009 ((3r,4s,6s,8s,10r,12r,14r,15s,16r,17e,19e,21e,23e,25e,27s,28r)-16-[(2r)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

SMILES for NP0297009 ((3r,4s,6s,8s,10r,12r,14r,15s,16r,17e,19e,21e,23e,25e,27s,28r)-16-[(2r)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

INCHI for NP0297009 ((3r,4s,6s,8s,10r,12r,14r,15s,16r,17e,19e,21e,23e,25e,27s,28r)-16-[(2r)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

Structure for NP0297009 ((3r,4s,6s,8s,10r,12r,14r,15s,16r,17e,19e,21e,23e,25e,27s,28r)-16-[(2r)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D Structure for NP0297009 ((3r,4s,6s,8s,10r,12r,14r,15s,16r,17e,19e,21e,23e,25e,27s,28r)-16-[(2r)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)