DL-4-Hydroxy-3-methoxymandelic acid - Moligand™, ≥98% , CAS No.55-10-7

CAS: 55-10-7 Cat. No.: H113502 Molecular Weight: 198.17 Beilstein Registry Number: 2213227 EC Number: 200-224-0

GRADE & PURITY Moligand™, ≥98%

Synonyms

H0268 | Vanillomandelic acid | DL-vanillomandelic acid | HMS3371D20 | (+/-)-3-METHOXY-4-HYDROXYMANDELIC ACID | (y)-Vanillylmandelic acid | EINECS 200-224-0 | HMS2235H06 | Vanillomandelc acid | H 0131 | HMS3261J06 | AKOS015851906 | DL-4-HYDROXY-3-METHOXYMA

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

H0268 | Vanillomandelic acid | DL-vanillomandelic acid | HMS3371D20 | (+/-)-3-METHOXY-4-HYDROXYMANDELIC ACID | (y)-Vanillylmandelic acid | EINECS 200-224-0 | HMS2235H06 | Vanillomandelc acid | H 0131 | HMS3261J06 | AKOS015851906 | DL-4-HYDROXY-3-METHOXYMA

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Epinephrine and norepineprine metabolite.

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504750481
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750481
• Canonical Smiles: COC1=C(C=CC(=C1)C(C(=O)O)O)O
• IUPAC Name: 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
• InChIKey: CGQCWMIAEPEHNQ-UHFFFAOYSA-N
• 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)
• Isomeric SMILES: COC1=C(C=CC(=C1)C(C(=O)O)O)O
• WGK Germany: 3
• Molecular Weight: 198.17
• Beilstein: 2213227
• Reaxy-Rn: 2213227
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2213227&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Alpha hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Alpha-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Secondary alcohol - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• External Descriptors: aromatic ether - phenols - 2-hydroxy monocarboxylic acid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

HEK293 (82097 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

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Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Cruzipain (33337 Activities)

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Plasmodium falciparum (966862 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

Discover Target: Npsr1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

pfk 6-phospho-1-fructokinase (7870 Activities)

Discover Target: pfk

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly, Sonicated)
• Sensitivity: air sensitive
• Melt Point(°C): 133-134° dec.
• Molecular Weight: 198.170 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 198.053 Da
• Monoisotopic Mass: 198.053 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 205.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xin Huang, Rui Wang, Yikai Wang, Changbao Chen, Shuying Liu.  (2022)  Investigation on property differences of ginseng and American ginseng by spatial metabolomics of neurochemicals with desorption electrospray ionization mass spectrometry imaging.  JOURNAL OF ETHNOPHARMACOLOGY,      [PMID:36516905] [10.1016/j.jep.2022.116006]

2. Cheng Zenghui, Wang Chunpeng, Yu Juan, Liu Meihong, Wang Jifu, Zhang Daihui, Chu Fuxiang.  (2021)  Rosin-derived porous microspheres with robust selective cationic dye adsorption.  IRANIAN POLYMER JOURNAL,  30  (10): (1041-1052).  [PMID:] [10.1007/s13726-021-00955-4]

3. Yue Zhang, Linfang Li, Ye Gao, Xinnan Wang, Lei Sun, Wei Ji, Yukihiro Ozaki.  (2020)  Nitrosonaphthol reaction-assisted SERS assay for selective determination of 5-hydroxyindole-3-acetic acid in human urine.  ANALYTICA CHIMICA ACTA,      [PMID:33059864] [10.1016/j.aca.2020.08.020]

4. Kuangyi Zou, Qianming Li, Dan Li, Yiding Jiao, Lie Wang, Luhe Li, Jiacheng Wang, Yiran Li, Rui Gao, Fangyan Li, Er He, Tingting Ye, Wentao Tang, Jie Song, Jiang Lu, Xusong Li, Hanting Zhang, Xinyin Cao, Ye Zhang.  (2024)  A Highly Selective Implantable Electrochemical Fiber Sensor for Real-Time Monitoring of Blood Homovanillic Acid.  ACS Nano,      [PMID:38415599] [10.1021/acsnano.3c11641]

5. Yifei Ma, Lijie Zhang, Hong Yang, Shanshan Zhu, Jinhua Liu.  (2025)  Imidazole-triggered in situ fluorescence reaction system for quantitatively determination of dopamine from multiple sources.  TALANTA,      [PMID:40157196] [10.1016/j.talanta.2025.127975]

6. Jie Fu, Jiawang Wang, Yihong Ding, Shouzhe Deng, Cherie S. Tan, Shuang Li.  (2025)  Wearable physicochemical-sensing system integrated with diaper for pheochromocytoma monitoring.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2025.137520]