NP-MRD: Showing NP-Card for 2-Carboxyarabinitol 5-phosphate (NP0335462)

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Record Information

Version

2.0

Created at

2024-09-11 01:43:15 UTC

Updated at

2024-09-11 01:43:15 UTC

NP-MRD ID

NP0335462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Carboxyarabinitol 5-phosphate

Description

2-Carboxyarabinitol 5-phosphate belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Based on a literature review a small amount of articles have been published on 2-Carboxyarabinitol 5-phosphate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304152D          

 17 16  0  0  0  0            999 V2000
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 16  1  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)(C(O)C(O)COP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C6H13O10P/c7-2-6(12,5(10)11)4(9)3(8)1-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)

> <INCHI_KEY>
FCQQRWFREZXSMK-UHFFFAOYNA-N

> <FORMULA>
C6H13O10P

> <MOLECULAR_WEIGHT>
276.134

> <EXACT_MASS>
276.024633617

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.53723587427936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4-trihydroxy-2-(hydroxymethyl)-5-(phosphonooxy)pentanoic acid

> <JCHEM_LOGP>
-3.5171194806666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.361273002391426

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.482481986731339

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2150488179808296

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
49.4384

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4-trihydroxy-2-(hydroxymethyl)-5-(phosphonooxy)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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       5.954   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.207   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.207   3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.954  -1.897   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.206   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.034   3.437   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.597   1.334   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.930   2.874   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.494   0.770   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0       8.264   2.104   0.000  0.00  0.00           P+0
CONECT    1    3   16                                                       
CONECT    2    6    7                                                       
CONECT    3    1    4    8                                                  
CONECT    4    3    6    9                                                  
CONECT    5    6   10   11                                                  
CONECT    6    2    4    5   12                                             
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13   17                                                            
CONECT   14   17                                                            
CONECT   15   17                                                            
CONECT   16    1   17                                                       
CONECT   17   13   14   15   16                                             
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

View in JSmol

Synonyms

Value	Source
2-Carboxyarabinitol 5-phosphoric acid	Generator

Chemical Formula

C₆H₁₃O₁₀P

Average Mass

276.1340 Da

Monoisotopic Mass

276.02463 Da

IUPAC Name

2,3,4-trihydroxy-2-(hydroxymethyl)-5-(phosphonooxy)pentanoic acid

Traditional Name

2,3,4-trihydroxy-2-(hydroxymethyl)-5-(phosphonooxy)pentanoic acid

CAS Registry Number

Not Available

SMILES

OCC(O)(C(O)C(O)COP(O)(O)=O)C(O)=O

InChI Identifier

InChI=1/C6H13O10P/c7-2-6(12,5(10)11)4(9)3(8)1-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)

InChI Key

FCQQRWFREZXSMK-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Monosaccharide phosphate
Beta-hydroxy acid
Short-chain hydroxy acid
Monoalkyl phosphate
Fatty acid
Alpha-hydroxy acid
Phosphoric acid ester
Alkyl phosphate
Organic phosphoric acid derivative
Hydroxy acid
Tertiary alcohol
Secondary alcohol
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Primary alcohol
Organic oxide
Carbonyl group
Alcohol
Hydrocarbon derivative
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	-3.5	ChemAxon
pKa (Strongest Acidic)	1.48	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	184.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.44 m³·mol⁻¹	ChemAxon
Polarizability	21.54 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2-Carboxyarabinitol 5-phosphate (NP0335462)

MOL for NP0335462 (2-Carboxyarabinitol 5-phosphate)

3D MOL for NP0335462 (2-Carboxyarabinitol 5-phosphate)

3D SDF for NP0335462 (2-Carboxyarabinitol 5-phosphate)

3D-SDF for NP0335462 (2-Carboxyarabinitol 5-phosphate)

PDB for NP0335462 (2-Carboxyarabinitol 5-phosphate)

3D PDB for NP0335462 (2-Carboxyarabinitol 5-phosphate)

SMILES for NP0335462 (2-Carboxyarabinitol 5-phosphate)

INCHI for NP0335462 (2-Carboxyarabinitol 5-phosphate)

Structure for NP0335462 (2-Carboxyarabinitol 5-phosphate)

3D Structure for NP0335462 (2-Carboxyarabinitol 5-phosphate)