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Calcium binding def-type

PubChem CID
139593429
Structure
Calcium binding def-type_small.png
Molecular Formula
Synonyms
  • V0D0KD6LD9
  • CALCIUM BINDING DEF-TYPE
Molecular Weight
483.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-11-19
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Calcium binding def-type.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element, mixture or salt

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Phe-OH.H-Glu-OH.H-Asp-OH.Ca+2
IUPAC
L-phenylalanine compound with L-glutamic acid compound with L-aspartic acid calcium salt

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

calcium;(3S)-3-amino-4-hydroxy-4-oxobutanoate;(4S)-4-amino-5-hydroxy-5-oxopentanoate;(2S)-2-amino-3-phenylpropanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C9H11NO2.C5H9NO4.C4H7NO4.Ca/c10-8(9(11)12)6-7-4-2-1-3-5-7;6-3(5(9)10)1-2-4(7)8;5-2(4(8)9)1-3(6)7;/h1-5,8H,6,10H2,(H,11,12);3H,1-2,6H2,(H,7,8)(H,9,10);2H,1,5H2,(H,6,7)(H,8,9);/q;;;+2/p-2/t8-;3-;2-;/m000./s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

QQCJNBOKJMYUEC-SHZGYTHCSA-L
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)O)N.C(CC(=O)[O-])[C@@H](C(=O)O)N.C([C@@H](C(=O)O)N)C(=O)[O-].[Ca+2]
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C18H25CaN3O10
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 UNII

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
483.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
483.1165849 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
483.1165849 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
270Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
419
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
4
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

6 Information Sources

  1. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  2. PubChem
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