NP-MRD: Showing NP-Card for {[3-({3-[4-(4,5-dihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl](c-hydroxycarbonimidoyl)methoxy}-5,6-dihydro-4h-pyran-2-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetic acid (NP0235799)

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Record Information

Version

1.0

Created at

2022-09-06 18:31:57 UTC

Updated at

2022-09-06 18:31:57 UTC

NP-MRD ID

NP0235799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[3-({3-[4-(4,5-dihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl](c-hydroxycarbonimidoyl)methoxy}-5,6-dihydro-4h-pyran-2-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetic acid

Description

2-{[3-({3-[4-(3,4-Dihydroxy-2-{[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl](C-hydroxycarbonimidoyl)methoxy}-3,4-dihydro-2H-pyran-6-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. It was first documented in 2022 (PMID: 36088123). Based on a literature review a significant number of articles have been published on 2-{[3-({3-[4-(3,4-dihydroxy-2-{[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl](C-hydroxycarbonimidoyl)methoxy}-3,4-dihydro-2H-pyran-6-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetic acid (PMID: 36088122) (PMID: 36088121) (PMID: 36088120) (PMID: 36088119).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220312D          

 54 57  0  0  0  0            999 V2000
   -4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -2.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136   -4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682   -5.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -7.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -7.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -7.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038   -6.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -6.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -5.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0892   -3.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2824   -4.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7240   -5.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5086   -5.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9063   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0778   -4.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5194   -6.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3479   -6.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3040   -5.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9171   -6.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7017   -6.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.1433   -7.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0994   -6.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7125   -6.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4972   -6.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.6687   -5.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6801   -4.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0670   -3.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4431   -2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8300   -1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0015   -1.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454   -2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323   -1.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308   -4.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3154   -4.3012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3593   -5.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  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  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  4  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 28 45  1  0  0  0  0
 45 46  2  0  0  0  0
 25 46  1  0  0  0  0
 21 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 19 50  1  0  0  0  0
 50 51  1  0  0  0  0
 17 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

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   -2.2632    0.6004   -1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    0.1075   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -0.7188   -0.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    0.5376   -1.9528 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    0.1170   -1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208    0.8965   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    0.4691   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   -0.7310   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -1.1961   -0.6627 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.4443   -0.6826    1.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3637   -0.2197    5.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062220312D          

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   -7.7131   -4.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1217   -5.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9501   -6.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9063   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0778   -4.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5194   -6.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3479   -6.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3040   -5.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9171   -6.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7017   -6.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3148   -6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1433   -7.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0994   -6.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7125   -6.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4972   -6.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1102   -7.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6687   -5.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6801   -4.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0670   -3.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4431   -2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8300   -1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0015   -1.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454   -2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323   -1.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308   -4.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3154   -4.3012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3593   -5.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  4  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 28 45  1  0  0  0  0
 45 46  2  0  0  0  0
 25 46  1  0  0  0  0
 21 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 19 50  1  0  0  0  0
 50 51  1  0  0  0  0
 17 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C(OC1C(OC1OC(=CC(O)C1O)C(=O)NC1=CC=C(C=C1)C(O)C(O)C(O)=NC=CC(O)=NCC(O)=O)C(O)=N)N1C=CC(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H36N6O17/c1-51-23-22(46)29(37-9-7-17(40)36-31(37)50)53-24(23)25(26(32)47)54-30-20(44)14(38)10-15(52-30)27(48)35-13-4-2-12(3-5-13)19(43)21(45)28(49)33-8-6-16(39)34-11-18(41)42/h2-10,14,19-25,29-30,38,43-46H,11H2,1H3,(H2,32,47)(H,33,49)(H,34,39)(H,35,48)(H,41,42)(H,36,40,50)

> <INCHI_KEY>
VBBNZRFTJQHBFV-UHFFFAOYSA-N

> <FORMULA>
C31H36N6O17

> <MOLECULAR_WEIGHT>
764.654

> <EXACT_MASS>
764.213693723

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
71.04387636811516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-({3-[4-(3,4-dihydroxy-2-{[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl](C-hydroxycarbonimidoyl)methoxy}-3,4-dihydro-2H-pyran-6-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetic acid

> <JCHEM_LOGP>
-6.672931401408671

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.6438343646698508

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.8435430315168704

> <JCHEM_PKA_STRONGEST_BASIC>
11.848132526426

> <JCHEM_POLAR_SURFACE_AREA>
366.63000000000005

> <JCHEM_REFRACTIVITY>
187.32810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[3-({3-[4-(4,5-dihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl](C-hydroxycarbonimidoyl)methoxy}-5,6-dihydro-4H-pyran-2-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetic 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      -7.803  -4.735   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.469  -5.505   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.469  -7.045   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.223  -7.950   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.759  -7.474   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.699  -9.415   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -4.794 -10.661   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -3.262 -10.500   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.357 -11.746   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.984 -13.152   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.078 -14.398   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -4.515 -13.313   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.420 -12.068   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.952 -12.229   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -7.239  -9.415   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.715  -7.950   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.180  -7.474   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.500  -5.968   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -10.965  -5.492   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -12.109  -6.523   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -13.574  -6.047   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.718  -7.077   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -14.398  -8.583   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0     -16.183  -6.601   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0     -17.327  -7.632   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.007  -9.138   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -18.151 -10.168   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -19.616  -9.693   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -20.760 -10.723   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -20.440 -12.229   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -22.225 -10.247   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -22.545  -8.741   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -23.370 -11.278   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -23.049 -12.784   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0     -24.834 -10.802   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0     -25.979 -11.832   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -27.443 -11.356   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -28.588 -12.387   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -28.267 -13.893   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0     -30.052 -11.911   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0     -31.197 -12.941   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -32.661 -12.465   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -33.806 -13.496   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -32.982 -10.959   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -19.936  -8.186   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -18.792  -7.156   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.894  -4.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.749  -3.510   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -13.070  -2.003   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -11.285  -3.986   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.140  -2.955   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.324  -8.505   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0     -11.789  -8.029   0.000  0.00  0.00           N+0
HETATM   54  O   UNK     0     -10.004 -10.011   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13                                                            
CONECT   15    6   16                                                       
CONECT   16   15    3   17                                                  
CONECT   17   16   18   52                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   50                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   47                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   46                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   45                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   28   46                                                       
CONECT   46   45   25                                                       
CONECT   47   21   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   19   51                                                  
CONECT   51   50                                                            
CONECT   52   17   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

View in JSmol

Synonyms

Value	Source
2-{[3-({3-[4-(3,4-dihydroxy-2-{[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl](C-hydroxycarbonimidoyl)methoxy}-3,4-dihydro-2H-pyran-6-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetate	Generator

Chemical Formula

C₃₁H₃₆N₆O₁₇

Average Mass

764.6540 Da

Monoisotopic Mass

764.21369 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1C(O)C(OC1C(OC1OC(=CC(O)C1O)C(=O)NC1=CC=C(C=C1)C(O)C(O)C(O)=NC=CC(O)=NCC(O)=O)C(O)=N)N1C=CC(O)=NC1=O

InChI Identifier

InChI=1S/C31H36N6O17/c1-51-23-22(46)29(37-9-7-17(40)36-31(37)50)53-24(23)25(26(32)47)54-30-20(44)14(38)10-15(52-30)27(48)35-13-4-2-12(3-5-13)19(43)21(45)28(49)33-8-6-16(39)34-11-18(41)42/h2-10,14,19-25,29-30,38,43-46H,11H2,1H3,(H2,32,47)(H,33,49)(H,34,39)(H,35,48)(H,41,42)(H,36,40,50)

InChI Key

VBBNZRFTJQHBFV-UHFFFAOYSA-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 n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Disaccharide
Glycosyl compound
N-glycosyl compound
Anilide
N-arylamide
Pyrimidone
Monocyclic benzene moiety
Fatty amide
Hydropyrimidine
Pyrimidine
Benzenoid
Fatty acyl
Heteroaromatic compound
Tetrahydrofuran
Acrylic acid or derivatives
Vinylogous amide
Carboxamide group
Lactam
Urea
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Acetal
Carboximidic acid
Monocarboxylic acid or derivatives
Azacycle
Carboximidic acid derivative
Oxacycle
Carboxylic acid
Dialkyl ether
Ether
Carbonyl group
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Aromatic alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162976112

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu X, Rothrock MJ Jr, Reeves J, Kumar GD, Mishra A: Using E. coli population to predict foodborne pathogens in pastured poultry farms. Food Microbiol. 2022 Dec;108:104092. doi: 10.1016/j.fm.2022.104092. Epub 2022 Jul 14. [PubMed:36088123 ]
Lanzl MI, Zwietering MH, Abee T, den Besten HMW: Combining enrichment with multiplex real-time PCR leads to faster detection and identification of Campylobacter spp. in food compared to ISO 10272-1:2017. Food Microbiol. 2022 Dec;108:104117. doi: 10.1016/j.fm.2022.104117. Epub 2022 Aug 19. [PubMed:36088122 ]
Cacciatore FA, Maders C, Alexandre B, Barreto Pinilla CM, Brandelli A, da Silva Malheiros P: Carvacrol encapsulation into nanoparticles produced from chia and flaxseed mucilage: Characterization, stability and antimicrobial activity against Salmonella and Listeria monocytogenes. Food Microbiol. 2022 Dec;108:104116. doi: 10.1016/j.fm.2022.104116. Epub 2022 Aug 18. [PubMed:36088121 ]
Liu X, Li Y, Micallef SA: Developmentally related and drought-induced shifts in the kale metabolome limited Salmonella enterica association, providing novel insights to enhance food safety. Food Microbiol. 2022 Dec;108:104113. doi: 10.1016/j.fm.2022.104113. Epub 2022 Aug 18. [PubMed:36088120 ]
Dos Santos AMP, Panzenhagen P, Ferrari RG, Conte-Junior CA: Large-scale genomic analysis reveals the pESI-like megaplasmid presence in Salmonella Agona, Muenchen, Schwarzengrund, and Senftenberg. Food Microbiol. 2022 Dec;108:104112. doi: 10.1016/j.fm.2022.104112. Epub 2022 Aug 12. [PubMed:36088119 ]
LOTUS database [Link]

Showing NP-Card for {[3-({3-[4-(4,5-dihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl](c-hydroxycarbonimidoyl)methoxy}-5,6-dihydro-4h-pyran-2-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetic acid (NP0235799)

MOL for NP0235799 ({[3-({3-[4-(4,5-dihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl](c-hydroxycarbonimidoyl)methoxy}-5,6-dihydro-4h-pyran-2-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetic acid)

3D MOL for NP0235799 ({[3-({3-[4-(4,5-dihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl](c-hydroxycarbonimidoyl)methoxy}-5,6-dihydro-4h-pyran-2-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetic acid)

3D SDF for NP0235799 ({[3-({3-[4-(4,5-dihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl](c-hydroxycarbonimidoyl)methoxy}-5,6-dihydro-4h-pyran-2-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetic acid)

3D-SDF for NP0235799 ({[3-({3-[4-(4,5-dihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl](c-hydroxycarbonimidoyl)methoxy}-5,6-dihydro-4h-pyran-2-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetic acid)

PDB for NP0235799 ({[3-({3-[4-(4,5-dihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl](c-hydroxycarbonimidoyl)methoxy}-5,6-dihydro-4h-pyran-2-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetic acid)

3D PDB for NP0235799 ({[3-({3-[4-(4,5-dihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl](c-hydroxycarbonimidoyl)methoxy}-5,6-dihydro-4h-pyran-2-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetic acid)

SMILES for NP0235799 ({[3-({3-[4-(4,5-dihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl](c-hydroxycarbonimidoyl)methoxy}-5,6-dihydro-4h-pyran-2-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetic acid)

INCHI for NP0235799 ({[3-({3-[4-(4,5-dihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl](c-hydroxycarbonimidoyl)methoxy}-5,6-dihydro-4h-pyran-2-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetic acid)

Structure for NP0235799 ({[3-({3-[4-(4,5-dihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl](c-hydroxycarbonimidoyl)methoxy}-5,6-dihydro-4h-pyran-2-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetic acid)

3D Structure for NP0235799 ({[3-({3-[4-(4,5-dihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl](c-hydroxycarbonimidoyl)methoxy}-5,6-dihydro-4h-pyran-2-amido)phenyl]-1,2,3-trihydroxypropylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}acetic acid)