NP-MRD: Showing NP-Card for (e,2z,4z)-n-[(1e)-3-[(1s,11s,13r,15s)-15-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0³,⁸]heptadeca-3,5,7-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic acid (NP0287724)

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Record Information

Version

2.0

Created at

2022-09-09 17:03:25 UTC

Updated at

2022-09-09 17:03:25 UTC

NP-MRD ID

NP0287724

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(e,2z,4z)-n-[(1e)-3-[(1s,11s,13r,15s)-15-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0³,⁸]heptadeca-3,5,7-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic acid

Description

(2Z,4Z)-N-[(1E)-3-[(1S,11S,13R,15S)-15-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0³,⁸]Heptadeca-3(8),4,6-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic acid belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. (e,2z,4z)-n-[(1e)-3-[(1s,11s,13r,15s)-15-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0³,⁸]heptadeca-3,5,7-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic acid is found in Chondromyces robustus. Based on a literature review very few articles have been published on (2Z,4Z)-N-[(1E)-3-[(1S,11S,13R,15S)-15-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0³,⁸]Heptadeca-3(8),4,6-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092219032D          

 46 49  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
   -2.8579   -2.4750    0.0000 C   0  0  0  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   -2.4750    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
   -0.7145   -3.7125    0.0000 C   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
   -0.0000   -4.1250    0.0000 N   0  0  0  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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  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
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   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    2.0374   -1.7362    0.0000 O   0  0  0  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 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 17 18  1  1  0  0  0
 19 18  1  6  0  0  0
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 17 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
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 40 42  2  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 13 45  1  0  0  0  0
 34 46  1  6  0  0  0
 15 46  1  1  0  0  0
M  END

     RDKit          3D

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 33 83  1  0
 34 84  1  1
 35 85  1  0
 35 86  1  0
 37 87  1  0
 38 88  1  0
 39 89  1  0
 41 90  1  0
 19 68  1  1
 21 69  1  1
 22 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  1
 25 74  1  0
 26 75  1  6
 27 76  1  0
 28 77  1  6
 31 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
M  END


  Mrv1652309092219032D          

 46 49  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
   -2.8579   -2.4750    0.0000 C   0  0  0  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   -2.4750    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
   -0.7145   -3.7125    0.0000 C   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
   -0.0000   -4.1250    0.0000 N   0  0  0  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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   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
    2.1434    2.0625    0.0000 O   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   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  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
    5.0013   -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  0  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  0  0  0  0  0  0  0  0  0  0
    2.0374   -1.7362    0.0000 O   0  0  0  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 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  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  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  4  0  0  0
 30 32  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 13 45  1  0  0  0  0
 34 46  1  6  0  0  0
 15 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0287724

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/C=C\C(\O)=N/C=C/C[C@H]1C[C@H]2C[C@H](C[C@H](CC3=CC=CC(O)=C3C(=O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C33H44N2O11/c1-3-4-5-6-12-27(39)34-13-8-10-21-15-23-17-24(45-33-29(35-19(2)37)31(41)30(40)26(18-36)46-33)16-22(43-23)14-20-9-7-11-25(38)28(20)32(42)44-21/h4-9,11-13,21-24,26,29-31,33,36,38,40-41H,3,10,14-18H2,1-2H3,(H,34,39)(H,35,37)/b5-4-,12-6-,13-8+/t21-,22-,23-,24-,26+,29+,30+,31+,33+/m0/s1

> <INCHI_KEY>
JVMDGHNCVYGPGG-FEKMWAANSA-N

> <FORMULA>
C33H44N2O11

> <MOLECULAR_WEIGHT>
644.718

> <EXACT_MASS>
644.294510245

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
67.15789916443832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E,2Z,4Z)-N-[(1E)-3-[(1S,11S,13R,15S)-15-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0^{3,8}]heptadeca-3,5,7-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic acid

> <JCHEM_LOGP>
1.794686793455301

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.775711169609317

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.729249925241728

> <JCHEM_PKA_STRONGEST_BASIC>
6.840043640129644

> <JCHEM_POLAR_SURFACE_AREA>
200.08999999999997

> <JCHEM_REFRACTIVITY>
168.81310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(E,2Z,4Z)-N-[(1E)-3-[(1S,11S,13R,15S)-15-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0^{3,8}]heptadeca-3,5,7-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic 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      -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      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -0.000  -7.700   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   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  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.803  -3.241   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.001  -2.310   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                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   45                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   46                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   33                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   17   34                                                       
CONECT   34   33   35   46                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   36   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   13                                                       
CONECT   46   34   15                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
(2Z,4Z)-N-[(1E)-3-[(1S,11S,13R,15S)-15-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0,]heptadeca-3(8),4,6-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidate	Generator

Chemical Formula

C₃₃H₄₄N₂O₁₁

Average Mass

644.7180 Da

Monoisotopic Mass

644.29451 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC\C=C/C=C\C(\O)=N/C=C/C[C@H]1C[C@H]2C[C@H](C[C@H](CC3=CC=CC(O)=C3C(=O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)O

InChI Identifier

InChI=1S/C33H44N2O11/c1-3-4-5-6-12-27(39)34-13-8-10-21-15-23-17-24(45-33-29(35-19(2)37)31(41)30(40)26(18-36)46-33)16-22(43-23)14-20-9-7-11-25(38)28(20)32(42)44-21/h4-9,11-13,21-24,26,29-31,33,36,38,40-41H,3,10,14-18H2,1-2H3,(H,34,39)(H,35,37)/b5-4-,12-6-,13-8+/t21-,22-,23-,24-,26+,29+,30+,31+,33+/m0/s1

InChI Key

JVMDGHNCVYGPGG-FEKMWAANSA-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
Chondromyces robustus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Benzenoid
Vinylogous acid
Carboxylic acid ester
Lactone
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organopnictogen compound
Organonitrogen compound
Organic oxide
Primary 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

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

163188242

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (e,2z,4z)-n-[(1e)-3-[(1s,11s,13r,15s)-15-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0³,⁸]heptadeca-3,5,7-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic acid (NP0287724)

MOL for NP0287724 ((e,2z,4z)-n-[(1e)-3-[(1s,11s,13r,15s)-15-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0³,⁸]heptadeca-3,5,7-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic acid)

3D MOL for NP0287724 ((e,2z,4z)-n-[(1e)-3-[(1s,11s,13r,15s)-15-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0³,⁸]heptadeca-3,5,7-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic acid)

3D SDF for NP0287724 ((e,2z,4z)-n-[(1e)-3-[(1s,11s,13r,15s)-15-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0³,⁸]heptadeca-3,5,7-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic acid)

3D-SDF for NP0287724 ((e,2z,4z)-n-[(1e)-3-[(1s,11s,13r,15s)-15-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0³,⁸]heptadeca-3,5,7-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic acid)

PDB for NP0287724 ((e,2z,4z)-n-[(1e)-3-[(1s,11s,13r,15s)-15-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0³,⁸]heptadeca-3,5,7-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic acid)

3D PDB for NP0287724 ((e,2z,4z)-n-[(1e)-3-[(1s,11s,13r,15s)-15-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0³,⁸]heptadeca-3,5,7-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic acid)

SMILES for NP0287724 ((e,2z,4z)-n-[(1e)-3-[(1s,11s,13r,15s)-15-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0³,⁸]heptadeca-3,5,7-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic acid)

INCHI for NP0287724 ((e,2z,4z)-n-[(1e)-3-[(1s,11s,13r,15s)-15-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0³,⁸]heptadeca-3,5,7-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic acid)

Structure for NP0287724 ((e,2z,4z)-n-[(1e)-3-[(1s,11s,13r,15s)-15-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0³,⁸]heptadeca-3,5,7-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic acid)

3D Structure for NP0287724 ((e,2z,4z)-n-[(1e)-3-[(1s,11s,13r,15s)-15-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.0³,⁸]heptadeca-3,5,7-trien-11-yl]prop-1-en-1-yl]hepta-2,4-dienimidic acid)