NP-MRD: Showing NP-Card for 3-oxo-3-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r)-4-[(1s)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid (NP0228594)

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Record Information

Version

2.0

Created at

2022-09-06 08:18:41 UTC

Updated at

2022-09-06 08:18:42 UTC

NP-MRD ID

NP0228594

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-oxo-3-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r)-4-[(1s)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid

Description

3-Oxo-3-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. 3-oxo-3-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r)-4-[(1s)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid is found in Allium obliquum. Based on a literature review very few articles have been published on 3-oxo-3-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062210182D          

 32 33  0  0  1  0            999 V2000
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    6.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    5.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    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
   -1.4289    1.6500    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
   -0.0000    1.6500    0.0000 O   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
    0.7145    0.4125    0.0000 O   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   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
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  1  0  0  0
M  END

     RDKit          3D

 66 67  0  0  0  0  0  0  0  0999 V2000
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    1.0104    0.7554   -2.3799 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3440    0.7466   -3.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -0.5692   -1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -0.8984   -1.6706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5747   -1.5451   -0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -1.7610   -0.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4093   -1.8334    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   -2.8668    1.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -3.1420    2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -2.3903    1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -4.3407    3.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -4.3508    3.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -3.4834    2.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -5.3671    4.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -3.0494   -1.0667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4989   -2.9732   -1.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8936    5.8136   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4239    3.2241    2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304    1.8547    3.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666    1.5045    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595    1.1010    3.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    1.3663    2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.2234    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    1.7733   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    2.2911    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511    0.7173    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    2.5270   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207    0.9929   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    1.2668   -2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440    1.7696   -4.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    0.6403   -4.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    0.0279   -4.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -0.0204   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -0.9588   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -1.9290    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311   -0.8167    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -5.2629    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -4.2443    4.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2824   -3.9168   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0
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  1 33  1  0
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  8 39  1  0
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  9 42  1  0
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 16 54  1  1
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 29 63  1  6
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 31 65  1  6
 32 66  1  0
M  END


  Mrv1652309062210182D          

 32 33  0  0  1  0            999 V2000
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    6.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    5.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    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
   -1.4289    1.6500    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
   -0.0000    1.6500    0.0000 O   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
    0.7145    0.4125    0.0000 O   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   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
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
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 12 13  1  0  0  0  0
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 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  6  0  0  0
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 18 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0228594

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@H]1C(C)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O10/c1-11-7-13(23)9-22(3,4)14(11)6-5-12(2)31-21-20(29)19(28)18(27)15(32-21)10-30-17(26)8-16(24)25/h7,12,14-15,18-21,27-29H,5-6,8-10H2,1-4H3,(H,24,25)/t12-,14-,15-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
IXYCPAHOLNUOGS-WCYHFLJESA-N

> <FORMULA>
C22H34O10

> <MOLECULAR_WEIGHT>
458.504

> <EXACT_MASS>
458.215197295

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.30566442358512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxo-3-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid

> <JCHEM_LOGP>
1.0350162873333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212195486520887

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4495622277032467

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490852091951353

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
110.65339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  14.630   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  16.170   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.818  12.587   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.808  10.873   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.000   3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   18   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   16   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Value	Source
3-oxo-3-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoate	Generator

Chemical Formula

C₂₂H₃₄O₁₀

Average Mass

458.5040 Da

Monoisotopic Mass

458.21520 Da

IUPAC Name

3-oxo-3-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid

Traditional Name

3-oxo-3-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@H]1C(C)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C22H34O10/c1-11-7-13(23)9-22(3,4)14(11)6-5-12(2)31-21-20(29)19(28)18(27)15(32-21)10-30-17(26)8-16(24)25/h7,12,14-15,18-21,27-29H,5-6,8-10H2,1-4H3,(H,24,25)/t12-,14-,15-,18-,19+,20-,21-/m1/s1

InChI Key

IXYCPAHOLNUOGS-WCYHFLJESA-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
Allium obliquum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Megastigmane sesquiterpenoid
Sesquiterpenoid
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Oxane
Monosaccharide
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
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
logP	1.04	ChemAxon
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	110.65 m³·mol⁻¹	ChemAxon
Polarizability	47.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163018562

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-oxo-3-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r)-4-[(1s)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid (NP0228594)

MOL for NP0228594 (3-oxo-3-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r)-4-[(1s)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

3D MOL for NP0228594 (3-oxo-3-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r)-4-[(1s)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

3D SDF for NP0228594 (3-oxo-3-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r)-4-[(1s)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

3D-SDF for NP0228594 (3-oxo-3-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r)-4-[(1s)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

PDB for NP0228594 (3-oxo-3-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r)-4-[(1s)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

3D PDB for NP0228594 (3-oxo-3-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r)-4-[(1s)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

SMILES for NP0228594 (3-oxo-3-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r)-4-[(1s)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

INCHI for NP0228594 (3-oxo-3-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r)-4-[(1s)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

Structure for NP0228594 (3-oxo-3-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r)-4-[(1s)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

3D Structure for NP0228594 (3-oxo-3-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r)-4-[(1s)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-2-yl]methoxy}propanoic acid)