NP-MRD: Showing NP-Card for Carrageenan, potassium salt of (NP0338519)

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Record Information

Version

2.0

Created at

2024-09-11 15:51:43 UTC

Updated at

2024-09-11 15:51:44 UTC

NP-MRD ID

NP0338519

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carrageenan, potassium salt of

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221192D          

 24 23  0  0  1  0            999 V2000
    8.5224   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.0329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -4.9204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -1.6204    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
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  6  0  0  0
  2 24  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(N)(N)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H33N5O4/c1-7(2)6-10(15(17,18)24)19-14(23)12(9(5)21)20-13(22)11(16)8(3)4/h7-12,21,24H,6,16-18H2,1-5H3,(H,19,23)(H,20,22)/t9-,10+,11+,12+/m1/s1

> <INCHI_KEY>
HKKMJRVJHORDJQ-RHYQMDGZSA-N

> <FORMULA>
C15H33N5O4

> <MOLECULAR_WEIGHT>
347.4536

> <EXACT_MASS>
347.253254569

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.69117971947613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-[(2S)-2-amino-3-methylbutanamido]-N-[(2S)-1,1-diamino-1-hydroxy-4-methylpentan-2-yl]-3-hydroxybutanamide

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-1.4204974109999995

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.639468515197805

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.833052511578604

> <JCHEM_PKA_STRONGEST_BASIC>
8.230769220214002

> <JCHEM_POLAR_SURFACE_AREA>
176.72

> <JCHEM_REFRACTIVITY>
90.55109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-[(2S)-2-amino-3-methylbutanamido]-N-[(2S)-1,1-diamino-1-hydroxy-4-methylpentan-2-yl]-3-hydroxybutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      15.908  -3.025   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.575  -3.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.241  -7.645   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      11.907  -5.335   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.573  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.906  -7.645   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.574  -7.645   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       9.034  -7.645   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      10.574  -9.185   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      12.114  -7.645   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      15.908  -6.105   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.242  -3.795   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.909  -3.795   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.243  -6.105   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      18.576  -7.645   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      13.241  -3.025   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    3   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19                                                            
CONECT   24    2                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₃₃N₅O₄

Average Mass

347.4536 Da

Monoisotopic Mass

347.25325 Da

IUPAC Name

(2S,3R)-2-[(2S)-2-amino-3-methylbutanamido]-N-[(2S)-1,1-diamino-1-hydroxy-4-methylpentan-2-yl]-3-hydroxybutanamide

Traditional Name

(2S,3R)-2-[(2S)-2-amino-3-methylbutanamido]-N-[(2S)-1,1-diamino-1-hydroxy-4-methylpentan-2-yl]-3-hydroxybutanamide

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(N)(N)O

InChI Identifier

InChI=1S/C15H33N5O4/c1-7(2)6-10(15(17,18)24)19-14(23)12(9(5)21)20-13(22)11(16)8(3)4/h7-12,21,24H,6,16-18H2,1-5H3,(H,19,23)(H,20,22)/t9-,10+,11+,12+/m1/s1

InChI Key

HKKMJRVJHORDJQ-RHYQMDGZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Fatty acyl
N-acyl-amine
Fatty amide
Secondary carboxylic acid amide
Secondary alcohol
Orthocarboxylic acid derivative
Carboxamide group
Amino acid or derivatives
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-1	ALOGPS
logP	-1.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.83	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	176.72 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	90.55 m³·mol⁻¹	ChemAxon
Polarizability	37.69 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	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

FDB009104

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

24778474

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Carrageenan, potassium salt of (NP0338519)

MOL for NP0338519 (Carrageenan, potassium salt of)

3D MOL for NP0338519 (Carrageenan, potassium salt of)

3D SDF for NP0338519 (Carrageenan, potassium salt of)

3D-SDF for NP0338519 (Carrageenan, potassium salt of)

PDB for NP0338519 (Carrageenan, potassium salt of)

3D PDB for NP0338519 (Carrageenan, potassium salt of)

SMILES for NP0338519 (Carrageenan, potassium salt of)

INCHI for NP0338519 (Carrageenan, potassium salt of)

Structure for NP0338519 (Carrageenan, potassium salt of)

3D Structure for NP0338519 (Carrageenan, potassium salt of)