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Showing NP-Card for Distichonic acid B (NP0335692)

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Record Information
Version2.0
Created at2024-09-11 02:46:37 UTC
Updated at2024-09-11 02:46:37 UTC
NP-MRD IDNP0335692
Secondary Accession NumbersNone
Natural Product Identification
Common NameDistichonic acid B
DescriptionDistichonic acid B is also known as distichonate b. Based on a literature review very few articles have been published on Distichonic acid B.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335692 (Distichonic acid B)


  Mrv2104 05262305182D          

 20 19  0  0  0  0            999 V2000
    4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
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3D MOL for NP0335692 (Distichonic acid B)

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3D SDF for NP0335692 (Distichonic acid B)

  Mrv2104 05262305182D          

 20 19  0  0  0  0            999 V2000
    4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335692

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(CC(NCCC(O)C(O)=O)C(O)=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H18N2O8/c13-6(10(19)20)1-2-11-5(9(17)18)3-7(14)12-4-8(15)16/h5-7,11-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)

> <INCHI_KEY>
MQDGZZFOZKWSKP-UHFFFAOYNA-N

> <FORMULA>
C10H18N2O8

> <MOLECULAR_WEIGHT>
294.26

> <EXACT_MASS>
294.106315548

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.568470184326316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({1-carboxy-3-[(carboxymethyl)amino]-3-hydroxypropyl}amino)-2-hydroxybutanoic acid

> <JCHEM_LOGP>
-7.443083287806905

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.840120333838473

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0840197765091208

> <JCHEM_PKA_STRONGEST_BASIC>
9.619078782137013

> <JCHEM_POLAR_SURFACE_AREA>
176.42

> <JCHEM_REFRACTIVITY>
61.8016

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-({1-carboxy-3-[(carboxymethyl)amino]-3-hydroxypropyl}amino)-2-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335692 (Distichonic acid B)
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PDB for NP0335692 (Distichonic acid B)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       8.359   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.026   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.693   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.358   3.644   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.027   1.334   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.692   1.334   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.357   1.334   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       9.693   3.644   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.691   3.644   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.644   2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.310  -0.206   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.692   4.414   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.025   4.414   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.361   2.104   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      11.027  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1   11                                                       
CONECT    3    5    7                                                       
CONECT    4    8   12                                                       
CONECT    5    3    9   11                                                  
CONECT    6    1   10   13                                                  
CONECT    7    3   12   14                                                  
CONECT    8    4   15   16                                                  
CONECT    9    5   17   18                                                  
CONECT   10    6   19   20                                                  
CONECT   11    2    5                                                       
CONECT   12    4    7                                                       
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   10                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

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3D PDB for NP0335692 (Distichonic acid B)
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SMILES for NP0335692 (Distichonic acid B)
OC(CC(NCCC(O)C(O)=O)C(O)=O)NCC(O)=O
Download
INCHI for NP0335692 (Distichonic acid B)
InChI=1/C10H18N2O8/c13-6(10(19)20)1-2-11-5(9(17)18)3-7(14)12-4-8(15)16/h5-7,11-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)
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Synonyms
ValueSource
Distichonate bGenerator
Chemical FormulaC10H18N2O8
Average Mass294.2600 Da
Monoisotopic Mass294.10632 Da
IUPAC Name4-({1-carboxy-3-[(carboxymethyl)amino]-3-hydroxypropyl}amino)-2-hydroxybutanoic acid
Traditional Name4-({1-carboxy-3-[(carboxymethyl)amino]-3-hydroxypropyl}amino)-2-hydroxybutanoic acid
CAS Registry NumberNot Available
SMILES
OC(CC(NCCC(O)C(O)=O)C(O)=O)NCC(O)=O
InChI Identifier
InChI=1/C10H18N2O8/c13-6(10(19)20)1-2-11-5(9(17)18)3-7(14)12-4-8(15)16/h5-7,11-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)
InChI KeyMQDGZZFOZKWSKP-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-7.4ChemAxon
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)9.62ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area176.42 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity61.8 m³·mol⁻¹ChemAxon
Polarizability27.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available