NP-MRD: Showing NP-Card for {[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]acetic acid (NP0200991)

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Record Information

Version

1.0

Created at

2022-09-04 19:57:15 UTC

Updated at

2022-09-04 19:57:15 UTC

NP-MRD ID

NP0200991

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]acetic acid

Description

2-{[2-Amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]acetic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. {[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]acetic acid is found in Streptomyces tendae. Based on a literature review very few articles have been published on 2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042221572D          

 32 34  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 N   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    2.0625    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
   -2.1434    2.0625    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
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  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
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    2.8101    2.2775   -1.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    1.3790    0.0118 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6053    1.3194    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    0.8069    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935    1.6900   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144    1.2000   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -0.1462   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2672   -0.6184   -1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377   -0.9981   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954   -0.5436    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    1.8981    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    3.1581    1.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    1.2911    0.8162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   -0.0200    0.2417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2029    0.0688   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    1.2127   -1.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -0.9830   -2.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   -0.6693    0.8142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5268    0.0539    0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -0.8853    0.8260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8352   -0.4383    0.5424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665   -0.4363   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6511    0.0036   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4240    0.4585    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7363    0.9151   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8693    0.4458    1.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109    0.0105    1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    0.0430    2.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -2.0441   -0.0257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7291   -3.1938    0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -2.0910    0.4103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5650   -2.9661    1.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    2.9696   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    1.7185   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.3912   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240    0.5700    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902    2.2927    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837    2.7538   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882    1.8937   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1590   -0.8535   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556   -2.0594   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185   -1.2568    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    4.0089    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -0.6503    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -1.6016   -2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -0.6792    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -1.2022    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -0.7877   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0876    0.0086   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8532    1.9243    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.8432   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068   -3.4841   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -2.4370   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   -3.8750    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 14 15  1  0
 15 17  1  0
 15 16  2  0
 10  4  1  0
 31 18  1  0
 27 21  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  6
  3 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 14 44  1  6
 18 46  1  1
 20 47  1  1
 29 51  1  6
 30 52  1  0
 31 53  1  6
 32 54  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 17 45  1  0
M  END


  Mrv1652309042221572D          

 32 34  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 N   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    2.0625    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
   -2.1434    2.0625    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
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  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
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC1=CC=C(O)C=C1)C(O)=NC(C1OC(C(O)C1O)N1C=CC(O)=NC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O9/c20-10(7-8-1-3-9(24)4-2-8)16(28)22-12(18(29)30)15-13(26)14(27)17(32-15)23-6-5-11(25)21-19(23)31/h1-6,10,12-15,17,24,26-27H,7,20H2,(H,22,28)(H,29,30)(H,21,25,31)

> <INCHI_KEY>
OYCLBNIIDBPMMU-UHFFFAOYSA-N

> <FORMULA>
C19H22N4O9

> <MOLECULAR_WEIGHT>
450.404

> <EXACT_MASS>
450.138678304

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.85485167862962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]acetic acid

> <JCHEM_LOGP>
-3.3319058345051236

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.68908608684887

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.881404637343636

> <JCHEM_PKA_STRONGEST_BASIC>
9.838065519908978

> <JCHEM_POLAR_SURFACE_AREA>
218.72999999999996

> <JCHEM_REFRACTIVITY>
104.79369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.580  -3.215   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.009  -5.926   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.724  -9.663   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       3.288  -8.578   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.851  -7.494   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.342  -5.926   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4                                                       
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21   28                                                  
CONECT   28   27                                                            
CONECT   29   20   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   18   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Value	Source
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]acetate	Generator

Chemical Formula

C₁₉H₂₂N₄O₉

Average Mass

450.4040 Da

Monoisotopic Mass

450.13868 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

NC(CC1=CC=C(O)C=C1)C(O)=NC(C1OC(C(O)C1O)N1C=CC(O)=NC1=O)C(O)=O

InChI Identifier

InChI=1S/C19H22N4O9/c20-10(7-8-1-3-9(24)4-2-8)16(28)22-12(18(29)30)15-13(26)14(27)17(32-15)23-6-5-11(25)21-19(23)31/h1-6,10,12-15,17,24,26-27H,7,20H2,(H,22,28)(H,29,30)(H,21,25,31)

InChI Key

OYCLBNIIDBPMMU-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

Species Name	Source	Reference
Streptomyces tendae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Tyrosine or derivatives
Phenylalanine or derivatives
5'-deoxyribonucleoside
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Glycosyl compound
N-glycosyl compound
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyrimidone
Aralkylamine
Monocyclic benzene moiety
Fatty amide
Hydropyrimidine
Pyrimidine
Fatty acyl
Benzenoid
Vinylogous amide
Oxolane
Heteroaromatic compound
Amino acid or derivatives
Urea
Secondary carboxylic acid amide
Secondary alcohol
Lactam
1,2-diol
Carboxamide group
Amino acid
Organoheterocyclic compound
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Amine
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxide
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Organic oxygen compound
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

23133721

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44285054

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]acetic acid (NP0200991)

MOL for NP0200991 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]acetic acid)

3D MOL for NP0200991 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]acetic acid)

3D SDF for NP0200991 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]acetic acid)

3D-SDF for NP0200991 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]acetic acid)

PDB for NP0200991 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]acetic acid)

3D PDB for NP0200991 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]acetic acid)

SMILES for NP0200991 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]acetic acid)

INCHI for NP0200991 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]acetic acid)

Structure for NP0200991 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]acetic acid)

3D Structure for NP0200991 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]acetic acid)