NP-MRD: Showing NP-Card for 4-[(2s)-9-hydroxy-2-[(2s)-5'-[(6r)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid (NP0304138)

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Record Information

Version

2.0

Created at

2022-09-10 19:00:58 UTC

Updated at

2022-09-10 19:00:58 UTC

NP-MRD ID

NP0304138

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(2s)-9-hydroxy-2-[(2s)-5'-[(6r)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

Description

Antibiotic X-14667A belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. 4-[(2s)-9-hydroxy-2-[(2s)-5'-[(6r)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid is found in Streptomyces cinnamonensis. Based on a literature review very few articles have been published on Antibiotic X-14667A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102221012D          

 57 62  0  0  1  0            999 V2000
    3.7445   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -2.4454    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   -1.7309    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
    1.2695   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 C   0  0  0  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   -0.3020    0.0000 C   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
    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 C   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  1  0  0  0  0  0  0  0  0  0
   -0.8205    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320    2.9595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2869    3.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    4.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    5.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    6.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3509    6.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694    7.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    7.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    8.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    8.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    8.5210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065    9.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745    9.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   10.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   11.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290   12.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   12.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362   11.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930   10.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    6.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    7.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    5.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    4.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    3.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    2.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7846    1.0799    0.0000 O   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  0  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  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
  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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  1  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  2  0  0  0  0
 34 35  1  4  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 26 46  1  0  0  0  0
 46 47  1  0  0  0  0
 25 48  1  0  0  0  0
 48 49  1  0  0  0  0
 23 49  1  0  0  0  0
 49 50  1  0  0  0  0
 21 51  1  0  0  0  0
 18 51  1  0  0  0  0
 16 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 11 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

126131  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0304138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C(C)C1OC2(CC[C@](C)(O2)C2CC[C@](C)(O2)C2OC(CC2C)C2O[C@@](O)(COC(O)=NCCC3=CC=CC=C3)C(C)CC2C)CC(O)C1C)C(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H69NO12/c1-25-21-27(3)44(50,24-52-40(49)45-20-16-31-13-11-10-12-14-31)56-35(25)33-22-26(2)38(53-33)42(8)17-15-34(54-42)41(7)18-19-43(57-41)23-32(46)28(4)37(55-43)29(5)36(51-9)30(6)39(47)48/h10-14,25-30,32-38,46,50H,15-24H2,1-9H3,(H,45,49)(H,47,48)/t25?,26?,27?,28?,29?,30?,32?,33?,34?,35?,36?,37?,38?,41-,42-,43?,44-/m0/s1

> <INCHI_KEY>
BMTPRPLWWXOKLI-RZMZQETLSA-N

> <FORMULA>
C44H69NO12

> <MOLECULAR_WEIGHT>
804.031

> <EXACT_MASS>
803.481976666

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.70798307136693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S)-9-hydroxy-2-[(2S)-5'-[(6R)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-C-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

> <JCHEM_LOGP>
5.885730862168431

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.331176705296705

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1677170533482357

> <JCHEM_PKA_STRONGEST_BASIC>
3.5299049740584025

> <JCHEM_POLAR_SURFACE_AREA>
174.96

> <JCHEM_REFRACTIVITY>
210.73889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-9-hydroxy-2-[(2S)-5'-[(6R)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-C-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

> <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       6.990  -4.565   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.450  -4.565   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.680  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.140  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.370  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.370  -4.565   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.830  -4.565   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.140  -5.898   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.450  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.990  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.140  -0.564   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.532   1.379   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.320   3.046   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.727   3.673   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.566   5.204   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.060   5.524   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.536   6.989   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.347   6.151   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.667   7.657   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.199   7.818   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.969   9.152   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.199  10.486   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.969  11.819   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.522  12.346   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.236  13.336   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.683  13.863   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.951  15.379   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.771  16.369   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       7.398  15.906   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       7.665  17.422   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.486  18.412   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.753  19.929   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.573  20.919   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.841  22.435   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.288  22.962   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.468  21.972   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.200  20.456   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.509  11.819   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.279  13.153   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.279  10.486   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.509   9.152   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.279   7.818   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.825   6.411   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.681   5.381   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.842   3.849   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.710   4.191   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.450   3.437   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   56                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   52   53                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   52                                             
CONECT   17   16                                                            
CONECT   18   16   19   51                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   51                                             
CONECT   22   21                                                            
CONECT   23   21   24   49                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   48                                                  
CONECT   26   25   27   46                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   43                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   28   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   26   47                                                  
CONECT   47   46                                                            
CONECT   48   25   49                                                       
CONECT   49   48   23   50                                                  
CONECT   50   49                                                            
CONECT   51   21   18                                                       
CONECT   52   16   13                                                       
CONECT   53   13   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   11   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₆₉NO₁₂

Average Mass

804.0310 Da

Monoisotopic Mass

803.48198 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(C(C)C1OC2(CC[C@](C)(O2)C2CC[C@](C)(O2)C2OC(CC2C)C2O[C@@](O)(COC(O)=NCCC3=CC=CC=C3)C(C)CC2C)CC(O)C1C)C(C)C(O)=O

InChI Identifier

InChI=1S/C44H69NO12/c1-25-21-27(3)44(50,24-52-40(49)45-20-16-31-13-11-10-12-14-31)56-35(25)33-22-26(2)38(53-33)42(8)17-15-34(54-42)41(7)18-19-43(57-41)23-32(46)28(4)37(55-43)29(5)36(51-9)30(6)39(47)48/h10-14,25-30,32-38,46,50H,15-24H2,1-9H3,(H,45,49)(H,47,48)/t25?,26?,27?,28?,29?,30?,32?,33?,34?,35?,36?,37?,38?,41-,42-,43?,44-/m0/s1

InChI Key

BMTPRPLWWXOKLI-RZMZQETLSA-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 ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Monocyclic benzene moiety
Oxane
Benzenoid
Oxolane
Carbamic acid ester
Hemiacetal
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

2342750

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3086037

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(2s)-9-hydroxy-2-[(2s)-5'-[(6r)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid (NP0304138)

MOL for NP0304138 (4-[(2s)-9-hydroxy-2-[(2s)-5'-[(6r)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

3D MOL for NP0304138 (4-[(2s)-9-hydroxy-2-[(2s)-5'-[(6r)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

3D SDF for NP0304138 (4-[(2s)-9-hydroxy-2-[(2s)-5'-[(6r)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

3D-SDF for NP0304138 (4-[(2s)-9-hydroxy-2-[(2s)-5'-[(6r)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

PDB for NP0304138 (4-[(2s)-9-hydroxy-2-[(2s)-5'-[(6r)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

3D PDB for NP0304138 (4-[(2s)-9-hydroxy-2-[(2s)-5'-[(6r)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

SMILES for NP0304138 (4-[(2s)-9-hydroxy-2-[(2s)-5'-[(6r)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

INCHI for NP0304138 (4-[(2s)-9-hydroxy-2-[(2s)-5'-[(6r)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

Structure for NP0304138 (4-[(2s)-9-hydroxy-2-[(2s)-5'-[(6r)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)

3D Structure for NP0304138 (4-[(2s)-9-hydroxy-2-[(2s)-5'-[(6r)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid)