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phloretic acid - Substance Summary (SID 4878)

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Data Source:   
Depositor: KEGG
External ID: C01744

Depositor-Supplied Synonyms: (Total: 5)
Sort:
Phloretic acid
Phloretate
3-(4-Hydroxyphenyl)propionic acid
501-97-3
C01744


Properties Computed from Structure:
Molecular Weight166.1739 [g/mol]
Molecular FormulaC9H10O3
XLogP31.2
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count2
Exact Mass166.062994
MonoIsotopic Mass166.062994
Topological Polar Surface Area57.5
Heavy Atom Count12
Formal Charge0
Complexity148
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 3-(4-hydroxyphenyl)propanoic acid
Canonical SMILES: C1=CC(=CC=C1CCC(=O)O)O
InChI: InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,
12)
InChIKey: NMHMNPHRMNGLLB-UHFFFAOYSA-N


Substance Information:
SID 4878   
Deposit Date: 2005-06-24
Modify Date: 2008-09-10

CID 10394   
Create Date: 2004-09-16

Related Substances:
Same: 23 Links
Same, Connectivity: 26 Links
Same, Any Tautomers: 27 Links

Similar Substances: 1465 Links


Depositor-Supplied Comments:
CAS: 501-97-3
ChEBI: 32980
PDB-CCD: HPP
3DMET: B00339
Is a reactant or product of enzyme EC 3.7.1.4
     
Compound Displayed

2D

3D
Compound ID10394
Molecular Weight166.1739 [g/mol]
Molecular FormulaC9H10O3
XLogP31.2
H-Bond Donor2
H-Bond Acceptor3


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