Vanilmandelic acid, (-)-
PubChem CID
736173
Structure
Molecular Formula
Synonyms
- (-)-Vanilmandelic acid
- D-Vanillylmandelic acid
- Vanilmandelic acid, D-
- D(-)vanillylmandelic acid
- Vanilmandelic acid, (-)-
Molecular Weight
198.17 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-07-08
- Modify:2025-01-11
Chemical Structure Depiction
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CGQCWMIAEPEHNQ-MRVPVSSYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC1=C(C=CC(=C1)[C@H](C(=O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C9H10O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)
41093-71-4
- (-)-Vanilmandelic acid
- D-Vanillylmandelic acid
- Vanilmandelic acid, D-
- D(-)vanillylmandelic acid
- Vanilmandelic acid, (-)-
- Vanilmandelic acid, D-(-)-
- Vanilmandelic acid D-form [MI]
- (R)-4-Hydroxy-3-methoxymandelic acid
- UNII-M19V3799SB
- (-)-4-Hydroxy-3-methoxymandelic acid
- D-(-)-4-Hydroxy-3-methoxymandelic acid
- M19V3799SB
- 41093-71-4
- Benzeneacetic acid,alpha,4-dihydroxy-3-methoxy-, (R)-
- (2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
- Benzeneacetic acid,alpha,4-dihydroxy-3-methoxy-, (alphaR)-
- BENZENEACETIC ACID,.ALPHA.,4-DIHYDROXY-3-METHOXY-, (R)-
- BENZENEACETIC ACID,.ALPHA.,4-DIHYDROXY-3-METHOXY-, (.ALPHA.R)-
- 3-Methoxy-4-hydroxy-D-mandelic acid
- SCHEMBL140947
- CHEMBL2074737
- VANILMANDELIC ACID D-FORM
- Q27283350
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
198.17 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
-0.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
198.05282342 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
198.05282342 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
87 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
205
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=CGQCWMIAEPEHNQ-MRVPVSSYSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- ChemIDplusVanilmandelic acid, (-)-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0041093714ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- 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#linkingVANILMANDELIC ACID, (-)-https://gsrs.ncats.nih.gov/ginas/app/beta/substances/M19V3799SB
- Japan Chemical Substance Dictionary (Nikkaji)
- Springer Nature
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidata(-)-vanilmandelic acidhttps://www.wikidata.org/wiki/Q27283350
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 387492152https://pubchem.ncbi.nlm.nih.gov/substance/387492152
CONTENTS