NP-MRD: Showing NP-Card for 2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid (NP0170442)

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Record Information

Version

2.0

Created at

2022-09-03 06:37:05 UTC

Updated at

2022-09-03 06:37:05 UTC

NP-MRD ID

NP0170442

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid

Description

2,5-Diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid belongs to the class of organic compounds known as glycosyl-amino acids. Glycosyl-amino acids are compounds consisting of saccharide linked through a glycosyl linkage (O-, N-, or S-) to an amino acid. 2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid is found in Ascochyta caulina. Based on a literature review very few articles have been published on 2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032208372D          

 27 27  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 N   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
    2.1434   -1.2375    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    0.0000   -1.6500    0.0000 C   0  0  0  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   -1.6500    0.0000 C   0  0  0  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
   -2.1434   -2.8875    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
   -2.8579   -4.1250    0.0000 O   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
   -3.5724   -2.8875    0.0000 O   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 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   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 O   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
  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
    1.5274   -0.3880   -1.9756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -0.1337   -0.7535 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4585    0.7463    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    0.4852    0.7532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9444    0.8332   -0.0673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035    0.2250   -0.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0256    1.3929   -0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361    1.2934   -0.4846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8068    0.7253   -1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361   -0.5975   -1.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894    0.4588    0.6380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2497    0.1112    0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292   -0.7359    0.9696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6188   -1.4127    2.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.1440    1.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8861    0.8828    2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    0.6690    2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056   -0.1991    3.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    1.9518    2.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.2191   -0.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0096   -2.3333   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050   -1.4718   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -0.1923   -0.3521 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9724    0.5646    0.8426 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4820   -0.6915   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723   -1.8372   -0.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4951    0.1867   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -1.4098   -2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -0.1613   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    0.5351   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    0.8391    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    1.8178   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -0.7648    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638    0.8423   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651   -0.4991   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100    2.2785   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674    1.0933   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    1.2705   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796   -0.8467   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773    1.1077    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5357    0.2798   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -1.4376    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -2.2183    2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -1.0404    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.7536    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076    2.6731    2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -0.9189    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243   -3.0188    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -1.9822   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602   -2.1376    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    0.3576   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    0.0294    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    1.4275    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    0.9601   -0.7819 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 19  1  0
 17 18  2  0
  2 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 27  1  0
 25 26  2  0
 15  6  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  6
  3 31  1  0
  3 32  1  0
  4 33  1  1
  5 34  1  0
  6 35  1  6
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  0
 13 42  1  6
 14 43  1  0
 15 44  1  1
 16 45  1  0
 19 46  1  0
 20 47  1  1
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  6
 24 52  1  0
 24 53  1  0
 27 54  1  0
M  END


  Mrv1652309032208372D          

 27 27  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 N   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
    2.1434   -1.2375    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    0.0000   -1.6500    0.0000 C   0  0  0  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   -1.6500    0.0000 C   0  0  0  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
   -2.1434   -2.8875    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
   -2.8579   -4.1250    0.0000 O   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
   -3.5724   -2.8875    0.0000 O   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 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   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 O   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
  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0170442

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC(NC1OC(CO)C(O)C(O)C1O)C(O)=O)C(O)CC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H27N3O10/c15-4(7(19)2-5(16)13(23)24)1-6(14(25)26)17-12-11(22)10(21)9(20)8(3-18)27-12/h4-12,17-22H,1-3,15-16H2,(H,23,24)(H,25,26)

> <INCHI_KEY>
RETMXMAOYGZCRA-UHFFFAOYSA-N

> <FORMULA>
C14H27N3O10

> <MOLECULAR_WEIGHT>
397.381

> <EXACT_MASS>
397.169644081

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.02140886131293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid

> <ALOGPS_LOGP>
-4.18

> <JCHEM_LOGP>
-9.804727781968282

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.9594512311930217

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5454870531250702

> <JCHEM_PKA_STRONGEST_BASIC>
9.691623322665773

> <JCHEM_POLAR_SURFACE_AREA>
249.04999999999995

> <JCHEM_REFRACTIVITY>
85.27839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    9   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    2   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Value	Source
2,5-Diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioate	Generator

Chemical Formula

C₁₄H₂₇N₃O₁₀

Average Mass

397.3810 Da

Monoisotopic Mass

397.16964 Da

IUPAC Name

2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid

Traditional Name

2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid

CAS Registry Number

Not Available

SMILES

NC(CC(NC1OC(CO)C(O)C(O)C1O)C(O)=O)C(O)CC(N)C(O)=O

InChI Identifier

InChI=1S/C14H27N3O10/c15-4(7(19)2-5(16)13(23)24)1-6(14(25)26)17-12-11(22)10(21)9(20)8(3-18)27-12/h4-12,17-22H,1-3,15-16H2,(H,23,24)(H,25,26)

InChI Key

RETMXMAOYGZCRA-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
Ascochyta caulina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyl-amino acids. Glycosyl-amino acids are compounds consisting of saccharide linked through a glycosyl linkage (O-, N-, or S-) to an amino acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glycosyl-amino acids

Alternative Parents

Substituents

Glycosyl-amino-acid
Hexose monosaccharide
N-glycosyl compound
Glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Medium-chain hydroxy acid
Medium-chain fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
1,3-aminoalcohol
Hemiaminal
Secondary alcohol
Amino acid
1,2-aminoalcohol
Oxacycle
Carboxylic acid
Organoheterocyclic compound
Polyol
Primary alcohol
Primary amine
Alcohol
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
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	-4.2	ALOGPS
logP	-9.8	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	1.55	ChemAxon
pKa (Strongest Basic)	9.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	249.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	85.28 m³·mol⁻¹	ChemAxon
Polarizability	38.02 Å³	ChemAxon
Number of Rings	1	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

85199390

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid (NP0170442)

MOL for NP0170442 (2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid)

3D MOL for NP0170442 (2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid)

3D SDF for NP0170442 (2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid)

3D-SDF for NP0170442 (2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid)

PDB for NP0170442 (2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid)

3D PDB for NP0170442 (2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid)

SMILES for NP0170442 (2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid)

INCHI for NP0170442 (2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid)

Structure for NP0170442 (2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid)

3D Structure for NP0170442 (2,5-diamino-4-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}octanedioic acid)