MiMeDB: Showing metabocard for NK13650A (MMDBc0016569)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:11:44 UTC

Update Date

2022-08-31 06:41:12 UTC

Metabolite ID

MMDBc0016569

Metabolite Identification

Common Name

NK13650A

Description

NK13650A belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on NK13650A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109112D          

 54 55  0  0  1  0            999 V2000
    1.2888   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -2.3349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0638    1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1138   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    5.8559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.3809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2888   -6.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -5.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -5.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    5.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    7.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    7.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.5559    0.0000 O   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
    1.7013   -3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    6.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
 13  3  2  0  0  0  0
  8 13  1  4  0  0  0
 13  9  1  0  0  0  0
 14  2  1  6  0  0  0
 15  5  1  0  0  0  0
 16  8  2  0  0  0  0
 17 10  1  0  0  0  0
 18  4  2  0  0  0  0
 19  9  2  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 26 17  1  0  0  0  0
 29 11  1  6  0  0  0
 29 12  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 32  6  1  0  0  0  0
 32 28  1  0  0  0  0
 15 33  1  1  0  0  0
 33 20  2  0  0  0  0
 17 34  1  6  0  0  0
 34 21  2  0  0  0  0
 35 14  1  0  0  0  0
 35 24  1  0  0  0  0
 36 16  1  0  0  0  0
 36 23  2  0  0  0  0
 37 18  1  0  0  0  0
 20 38  1  4  0  0  0
 21 39  1  4  0  0  0
 40 22  2  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 24  2  0  0  0  0
 44 25  2  0  0  0  0
 45 25  1  0  0  0  0
 46 26  2  0  0  0  0
 47 26  1  0  0  0  0
 48 27  2  0  0  0  0
 49 27  1  0  0  0  0
 29 50  1  1  0  0  0
 51  7  1  0  0  0  0
 51 19  1  0  0  0  0
 14 52  1  1  0  0  0
 15 53  1  1  0  0  0
 17 54  1  6  0  0  0
M  END


  Mrv1652305152109112D          

 54 55  0  0  1  0            999 V2000
    1.2888   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -2.3349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0638    1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1138   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    5.8559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.3809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2888   -6.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -5.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -5.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    5.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    7.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    7.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.5559    0.0000 O   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
    1.7013   -3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    6.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
 13  3  2  0  0  0  0
  8 13  1  4  0  0  0
 13  9  1  0  0  0  0
 14  2  1  6  0  0  0
 15  5  1  0  0  0  0
 16  8  2  0  0  0  0
 17 10  1  0  0  0  0
 18  4  2  0  0  0  0
 19  9  2  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 26 17  1  0  0  0  0
 29 11  1  6  0  0  0
 29 12  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 32  6  1  0  0  0  0
 32 28  1  0  0  0  0
 15 33  1  1  0  0  0
 33 20  2  0  0  0  0
 17 34  1  6  0  0  0
 34 21  2  0  0  0  0
 35 14  1  0  0  0  0
 35 24  1  0  0  0  0
 36 16  1  0  0  0  0
 36 23  2  0  0  0  0
 37 18  1  0  0  0  0
 20 38  1  4  0  0  0
 21 39  1  4  0  0  0
 40 22  2  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 24  2  0  0  0  0
 44 25  2  0  0  0  0
 45 25  1  0  0  0  0
 46 26  2  0  0  0  0
 47 26  1  0  0  0  0
 48 27  2  0  0  0  0
 49 27  1  0  0  0  0
 29 50  1  1  0  0  0
 51  7  1  0  0  0  0
 51 19  1  0  0  0  0
 14 52  1  1  0  0  0
 15 53  1  1  0  0  0
 17 54  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016569

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](CCOC1=CC(C=C2N=C(O)[C@]([H])(CCCNC(N)=N)NC2=O)=CC=C1O)(N=C(O)C[C@](O)(CC(O)=N[C@@]([H])(CC(O)=O)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H37N7O15/c30-28(31)32-6-1-2-14-23(42)36-16(24(43)35-14)8-13-3-4-18(37)19(9-13)51-7-5-15(25(44)45)33-20(38)11-29(50,27(48)49)12-21(39)34-17(26(46)47)10-22(40)41/h3-4,8-9,14-15,17,37,50H,1-2,5-7,10-12H2,(H,33,38)(H,34,39)(H,35,43)(H,36,42)(H,40,41)(H,44,45)(H,46,47)(H,48,49)(H4,30,31,32)/t14-,15-,17-,29-/m0/s1

> <INCHI_KEY>
CVSHHZDMYAPZPV-HHGYSXJGSA-N

> <FORMULA>
C29H37N7O15

> <MOLECULAR_WEIGHT>
723.649

> <EXACT_MASS>
723.234763519

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.67031586281031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(3S)-3-({[(1S)-3-(5-{[(5S)-5-(3-carbamimidamidopropyl)-6-hydroxy-3-oxo-2,3,4,5-tetrahydropyrazin-2-ylidene]methyl}-2-hydroxyphenoxy)-1-carboxypropyl]-C-hydroxycarbonimidoyl}methyl)-3-carboxy-1,3-dihydroxypropylidene]amino}butanedioic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-3.957194663607686

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.8345500263719225

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.32103365367647

> <JCHEM_PKA_STRONGEST_BASIC>
12.183181531279315

> <JCHEM_POLAR_SURFACE_AREA>
387.66

> <JCHEM_REFRACTIVITY>
178.61920000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(3S)-3-({[(1S)-3-(5-{[(5S)-5-(3-carbamimidamidopropyl)-6-hydroxy-3-oxo-4,5-dihydropyrazin-2-ylidene]methyl}-2-hydroxyphenoxy)-1-carboxypropyl]-C-hydroxycarbonimidoyl}methyl)-3-carboxy-1,3-dihydroxypropylidene]amino}butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       2.406  -7.026   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.636  -5.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.026  -1.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.566  -1.691   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.646   3.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.636  -8.359   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.876   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.716  -0.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.026   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.805  10.161   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.266   6.311   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.806   7.851   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.256  -0.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.406  -4.358   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.186   3.644   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.946  -1.691   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.138  10.931   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -0.357   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.566   0.976   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.496   4.977   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.472   8.621   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.471  10.931   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.946  -4.358   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.406  -1.691   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.956   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.138  12.471   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.346   6.311   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.636 -11.027   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.806   6.311   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       2.406 -12.360   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.096 -11.027   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       2.406  -9.693   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      13.956   4.977   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      16.472  10.161   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       1.636  -3.025   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       4.716  -3.025   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      10.876  -0.357   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      16.266   3.644   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      15.138   7.851   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      11.137  10.161   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.471  12.471   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.716  -5.692   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.636  -0.357   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      15.496   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.186   0.976   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.805  13.241   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.472  13.241   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      20.116   7.645   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      20.116   4.977   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      17.806   4.771   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0       3.176  -5.692   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.416   2.310   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      13.805  11.701   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1   14                                                       
CONECT    3    4   13                                                       
CONECT    4    3   18                                                       
CONECT    5    7   15                                                       
CONECT    6    1   32                                                       
CONECT    7    5   51                                                       
CONECT    8   13   16                                                       
CONECT    9   13   19                                                       
CONECT   10   17   22                                                       
CONECT   11   20   29                                                       
CONECT   12   21   29                                                       
CONECT   13    3    8    9                                                  
CONECT   14    2   23   35   52                                             
CONECT   15    5   25   33   53                                             
CONECT   16    8   24   36                                                  
CONECT   17   10   26   34   54                                             
CONECT   18    4   19   37                                                  
CONECT   19    9   18   51                                                  
CONECT   20   11   33   38                                                  
CONECT   21   12   34   39                                                  
CONECT   22   10   40   41                                                  
CONECT   23   14   36   42                                                  
CONECT   24   16   35   43                                                  
CONECT   25   15   44   45                                                  
CONECT   26   17   46   47                                                  
CONECT   27   29   48   49                                                  
CONECT   28   30   31   32                                                  
CONECT   29   11   12   27   50                                             
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32    6   28                                                       
CONECT   33   15   20                                                       
CONECT   34   17   21                                                       
CONECT   35   14   24                                                       
CONECT   36   16   23                                                       
CONECT   37   18                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   27                                                            
CONECT   50   29                                                            
CONECT   51    7   19                                                       
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

Synonyms

Not Available

Molecular Formula

C₂₉H₃₇N₇O₁₅

Average Mass

723.649

Monoisotopic Mass

723.234763519

IUPAC Name

(2S)-2-{[(3S)-3-({[(1S)-3-(5-{[(5S)-5-(3-carbamimidamidopropyl)-6-hydroxy-3-oxo-2,3,4,5-tetrahydropyrazin-2-ylidene]methyl}-2-hydroxyphenoxy)-1-carboxypropyl]-C-hydroxycarbonimidoyl}methyl)-3-carboxy-1,3-dihydroxypropylidene]amino}butanedioic acid

Traditional Name

(2S)-2-{[(3S)-3-({[(1S)-3-(5-{[(5S)-5-(3-carbamimidamidopropyl)-6-hydroxy-3-oxo-4,5-dihydropyrazin-2-ylidene]methyl}-2-hydroxyphenoxy)-1-carboxypropyl]-C-hydroxycarbonimidoyl}methyl)-3-carboxy-1,3-dihydroxypropylidene]amino}butanedioic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](CCOC1=CC(C=C2N=C(O)[C@]([H])(CCCNC(N)=N)NC2=O)=CC=C1O)(N=C(O)C[C@](O)(CC(O)=N[C@@]([H])(CC(O)=O)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C29H37N7O15/c30-28(31)32-6-1-2-14-23(42)36-16(24(43)35-14)8-13-3-4-18(37)19(9-13)51-7-5-15(25(44)45)33-20(38)11-29(50,27(48)49)12-21(39)34-17(26(46)47)10-22(40)41/h3-4,8-9,14-15,17,37,50H,1-2,5-7,10-12H2,(H,33,38)(H,34,39)(H,35,43)(H,36,42)(H,40,41)(H,44,45)(H,46,47)(H,48,49)(H4,30,31,32)/t14-,15-,17-,29-/m0/s1

InChI Key

CVSHHZDMYAPZPV-HHGYSXJGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
Acyl-l-homoserine
Acyl-homoserine
Tetracarboxylic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Hydroxy acid
Monocyclic benzene moiety
Alpha-hydroxy acid
Cyclic carboximidic acid
Tertiary alcohol
Secondary carboxylic acid amide
Lactam
Guanidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Ether
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.068 g/L	ALOGPS
logP	-0.79	ALOGPS
logP	-4	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.32	ChemAxon
pKa (Strongest Basic)	12.18	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	387.66 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	178.62 m³·mol⁻¹	ChemAxon
Polarizability	68.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438237

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587648

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for NK13650A (MMDBc0016569)

MOL for #<Metabolite:0x00005634c1cb53a8>

3D MOL for #<Metabolite:0x00005634c1cb53a8>

3D SDF for #<Metabolite:0x00005634c1cb53a8>

3D-SDF for #<Metabolite:0x00005634c1cb53a8>

PDB for #<Metabolite:0x00005634c1cb53a8>

3D PDB for #<Metabolite:0x00005634c1cb53a8>

SMILES for #<Metabolite:0x00005634c1cb53a8>

INCHI for #<Metabolite:0x00005634c1cb53a8>

Structure for #<Metabolite:0x00005634c1cb53a8>

3D Structure for #<Metabolite:0x00005634c1cb53a8>