Calcium binding def-type
PubChem CID
139593429
Structure
Molecular Formula
Synonyms
- V0D0KD6LD9
- CALCIUM BINDING DEF-TYPE
Molecular Weight
483.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Component Compounds
Dates
- Create:2019-11-19
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since MMFF94s unsupported element, mixture or salt
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
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)
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)
QQCJNBOKJMYUEC-SHZGYTHCSA-L
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
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)
C18H25CaN3O10
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
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)
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Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- FDA Global Substance Registration System (GSRS)LICENSEUnless 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#linkingCALCIUM BINDING DEF-TYPEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/V0D0KD6LD9
- PubChem
CONTENTS