NP-MRD: Showing NP-Card for n-[(2r,3s,4r,6r)-6-{[(1z,3s,4r,5e,9s,10r,11e,13e,16r)-1-[(2s,3s,4s)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid (NP0280281)

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Record Information

Version

2.0

Created at

2022-09-09 05:58:40 UTC

Updated at

2022-09-09 05:58:40 UTC

NP-MRD ID

NP0280281

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2r,3s,4r,6r)-6-{[(1z,3s,4r,5e,9s,10r,11e,13e,16r)-1-[(2s,3s,4s)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid

Description

N-[(2R,3S,4R,6R)-6-{[(1Z,3S,4R,9S,10R,11E,13E,16R)-1-[(2S,3S,4S)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review very few articles have been published on N-[(2R,3S,4R,6R)-6-{[(1Z,3S,4R,9S,10R,11E,13E,16R)-1-[(2S,3S,4S)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092207582D          

 50 51  0  0  1  0            999 V2000
   -0.9626   -6.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -5.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  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
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   -0.7145    1.2375    0.0000 N   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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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  1  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    0.0000    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
    2.1434   -0.4125    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
    3.5724   -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  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  1  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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 17 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 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
 45 47  1  1  0  0  0
 11 48  1  0  0  0  0
 48 49  1  0  0  0  0
 10 50  1  0  0  0  0
  3 50  1  0  0  0  0
M  END

     RDKit          3D

117118  0  0  0  0  0  0  0  0999 V2000
   -1.8533   -5.9930   -2.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -4.5888   -1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -4.0539   -0.6841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3969   -4.0862   -0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -4.9112    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6280   -2.9277    1.8465 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7390    6.1885   -0.8175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0550    6.6323   -0.5025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    7.7556   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8196    8.3167   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391    8.5402   -1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    6.3461    0.3537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8808    7.6218    0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963    6.1191   -0.2378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3873    6.0537    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    4.9758   -0.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405    1.9710    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    2.2728    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 39100  1  0
 39101  1  0
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 41104  1  0
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 44108  1  0
 44109  1  0
 45110  1  1
 46111  1  0
 46112  1  0
 46113  1  0
 47114  1  0
M  END


  Mrv1652309092207582D          

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   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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  1  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    0.0000    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
    2.1434   -0.4125    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
    3.5724   -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  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  1  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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 17 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 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
 45 47  1  1  0  0  0
 11 48  1  0  0  0  0
 48 49  1  0  0  0  0
 10 50  1  0  0  0  0
  3 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280281

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1(O)C[C@H](O)[C@H](C)[C@H](O1)C(\OC)=C\[C@H](C)[C@@H](O[C@H]1C[C@@H](N=C(C)O)[C@H](O)[C@@H](C)O1)C(\C)=C\CC[C@H](C)[C@@H](O)C(\C)=C\C=C\C(C)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H67NO10/c1-12-39(46)21-32(43)27(7)38(50-39)33(47-11)19-26(6)37(49-34-20-31(40-30(10)42)36(45)29(9)48-34)25(5)18-14-17-24(4)35(44)23(3)16-13-15-22(2)28(8)41/h13,15-16,18-19,22,24,26-29,31-32,34-38,41,43-46H,12,14,17,20-21H2,1-11H3,(H,40,42)/b15-13+,23-16+,25-18+,33-19-/t22?,24-,26-,27-,28+,29+,31+,32-,34-,35-,36+,37-,38-,39?/m0/s1

> <INCHI_KEY>
VKTMHUQROSPCEW-BDSUDGLMSA-N

> <FORMULA>
C39H67NO10

> <MOLECULAR_WEIGHT>
709.962

> <EXACT_MASS>
709.476497361

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
79.19823682815638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3S,4R,6R)-6-{[(1Z,3S,4R,5E,9S,10R,11E,13E,16R)-1-[(2S,3S,4S)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid

> <JCHEM_LOGP>
4.774444548

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.964266410947202

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1504112206697945

> <JCHEM_PKA_STRONGEST_BASIC>
3.306319504158993

> <JCHEM_POLAR_SURFACE_AREA>
170.65999999999997

> <JCHEM_REFRACTIVITY>
197.91200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3S,4R,6R)-6-{[(1Z,3S,4R,5E,9S,10R,11E,13E,16R)-1-[(2S,3S,4S)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.797 -12.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.324 -11.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.344 -11.190   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   50                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   50                                                  
CONECT   11   10   12   48                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   17                                                       
CONECT   29   15   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   11   49                                                       
CONECT   49   48                                                            
CONECT   50   10    3                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

View in JSmol

Synonyms

Value	Source
N-[(2R,3S,4R,6R)-6-{[(1Z,3S,4R,9S,10R,11E,13E,16R)-1-[(2S,3S,4S)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidate	Generator

Chemical Formula

C₃₉H₆₇NO₁₀

Average Mass

709.9620 Da

Monoisotopic Mass

709.47650 Da

IUPAC Name

N-[(2R,3S,4R,6R)-6-{[(1Z,3S,4R,5E,9S,10R,11E,13E,16R)-1-[(2S,3S,4S)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1(O)C[C@H](O)[C@H](C)[C@H](O1)C(\OC)=C\[C@H](C)[C@@H](O[C@H]1C[C@@H](N=C(C)O)[C@H](O)[C@@H](C)O1)C(\C)=C\CC[C@H](C)[C@@H](O)C(\C)=C\C=C\C(C)[C@@H](C)O

InChI Identifier

InChI=1S/C39H67NO10/c1-12-39(46)21-32(43)27(7)38(50-39)33(47-11)19-26(6)37(49-34-20-31(40-30(10)42)36(45)29(9)48-34)25(5)18-14-17-24(4)35(44)23(3)16-13-15-22(2)28(8)41/h13,15-16,18-19,22,24,26-29,31-32,34-38,41,43-46H,12,14,17,20-21H2,1-11H3,(H,40,42)/b15-13+,23-16+,25-18+,33-19-/t22?,24-,26-,27-,28+,29+,31+,32-,34-,35-,36+,37-,38-,39?/m0/s1

InChI Key

VKTMHUQROSPCEW-BDSUDGLMSA-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 terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Glycosyl compound
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
Monosaccharide
Oxane
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Hemiacetal
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen 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
logP	4.77	ChemAxon
pKa (Strongest Acidic)	6.15	ChemAxon
pKa (Strongest Basic)	3.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	170.66 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	197.91 m³·mol⁻¹	ChemAxon
Polarizability	79.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

71506982

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2r,3s,4r,6r)-6-{[(1z,3s,4r,5e,9s,10r,11e,13e,16r)-1-[(2s,3s,4s)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid (NP0280281)

MOL for NP0280281 (n-[(2r,3s,4r,6r)-6-{[(1z,3s,4r,5e,9s,10r,11e,13e,16r)-1-[(2s,3s,4s)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid)

3D MOL for NP0280281 (n-[(2r,3s,4r,6r)-6-{[(1z,3s,4r,5e,9s,10r,11e,13e,16r)-1-[(2s,3s,4s)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid)

3D SDF for NP0280281 (n-[(2r,3s,4r,6r)-6-{[(1z,3s,4r,5e,9s,10r,11e,13e,16r)-1-[(2s,3s,4s)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid)

3D-SDF for NP0280281 (n-[(2r,3s,4r,6r)-6-{[(1z,3s,4r,5e,9s,10r,11e,13e,16r)-1-[(2s,3s,4s)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid)

PDB for NP0280281 (n-[(2r,3s,4r,6r)-6-{[(1z,3s,4r,5e,9s,10r,11e,13e,16r)-1-[(2s,3s,4s)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid)

3D PDB for NP0280281 (n-[(2r,3s,4r,6r)-6-{[(1z,3s,4r,5e,9s,10r,11e,13e,16r)-1-[(2s,3s,4s)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid)

SMILES for NP0280281 (n-[(2r,3s,4r,6r)-6-{[(1z,3s,4r,5e,9s,10r,11e,13e,16r)-1-[(2s,3s,4s)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid)

INCHI for NP0280281 (n-[(2r,3s,4r,6r)-6-{[(1z,3s,4r,5e,9s,10r,11e,13e,16r)-1-[(2s,3s,4s)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid)

Structure for NP0280281 (n-[(2r,3s,4r,6r)-6-{[(1z,3s,4r,5e,9s,10r,11e,13e,16r)-1-[(2s,3s,4s)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid)

3D Structure for NP0280281 (n-[(2r,3s,4r,6r)-6-{[(1z,3s,4r,5e,9s,10r,11e,13e,16r)-1-[(2s,3s,4s)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]ethanimidic acid)