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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 14:17:51 UTC

Update Date

2023-02-21 17:16:22 UTC

HMDB ID

HMDB0002390

Secondary Accession Numbers

HMDB02390

Metabolite Identification

Common Name

3-Cresotinic acid

Description

3-Cresotinic acid, also known as 2,3-cresotinate or homosalicylic acid, belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. 3-Cresotinic acid exists in all living organisms, ranging from bacteria to humans. 3-Cresotinic acid has been detected, but not quantified in, milk (cow). This could make 3-cresotinic acid a potential biomarker for the consumption of these foods. 3-Cresotinic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on 3-Cresotinic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,3-Cresotinic acid	ChEBI
2-Hydroxy-3-methylbenzoic acid	ChEBI
2-Hydroxy-m-toluic acid	ChEBI
3-Methyl-2-hydroxybenzoic acid	ChEBI
3-Methylsalicylsaeure	ChEBI
3-MS	ChEBI
Acide hydroxytoluique	ChEBI
Acido hidroxitoluico	ChEBI
Acidum hydroxytoluicum	ChEBI
beta-Cresotinic acid	ChEBI
Cresotic acid	ChEBI
Cresotinic acid	ChEBI
Homosalicylic acid	ChEBI
Hydroxytoluic acid	ChEBI
Hydroxytoluylsaeure	ChEBI
O-Cresotic acid	ChEBI
O-Cresotinic acid	ChEBI
O-Homosalicylic acid	ChEBI
2,3-Cresotinate	Generator
2-Hydroxy-3-methylbenzoate	Generator
2-Hydroxy-m-toluate	Generator
3-Methyl-2-hydroxybenzoate	Generator
b-Cresotinate	Generator
b-Cresotinic acid	Generator
beta-Cresotinate	Generator
Β-cresotinate	Generator
Β-cresotinic acid	Generator
Cresotate	Generator
Cresotinate	Generator
Homosalicylate	Generator
Hydroxytoluate	Generator
O-Cresotate	Generator
O-Cresotinate	Generator
O-Homosalicylate	Generator
3-Cresotinate	Generator
2,3-Cresotate	HMDB
2,3-Cresotic acid	HMDB
2-Hydroxy-3-methyl-benzoate	HMDB
2-Hydroxy-3-methyl-benzoic acid	HMDB
3-Methylsalicylate	HMDB, Generator
3-Methylsalicylic acid	HMDB, Generator

Chemical Formula

C₈H₈O₃

Average Molecular Weight

152.1473

Monoisotopic Molecular Weight

152.047344122

IUPAC Name

2-hydroxy-3-methylbenzoic acid

Traditional Name

cresotic acid

CAS Registry Number

83-40-9

SMILES

CC1=C(O)C(=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)

InChI Key

WHSXTWFYRGOBGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Salicylic acid
Benzoic acid
Benzoyl
O-cresol
1-hydroxy-4-unsubstituted benzenoid
Toluene
Phenol
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monohydroxybenzoic acid (CHEBI:20141 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0002390)

Cellular substructure

Membrane (HMDB: HMDB0002390)
Cell membrane (HMDB: HMDB0002390)

Excreta

Biofluid or Excreta

Urine (PMID: 21543078)
Feces (PMID: 26709303)

Source

Exogenous

Exogenous (HMDB: HMDB0002390)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Industrial application

Drug (HMDB: HMDB0002390)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	2.86	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.88 g/L	ALOGPS
logP	2.38	ALOGPS
logP	2.49	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.34 m³·mol⁻¹	ChemAxon
Polarizability	14.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	131.919	31661259
DarkChem	[M-H]-	127.103	31661259
DeepCCS	[M+H]+	128.472	30932474
DeepCCS	[M-H]-	124.643	30932474
DeepCCS	[M-2H]-	161.87	30932474
DeepCCS	[M+Na]+	137.39	30932474
AllCCS	[M+H]+	131.3	32859911
AllCCS	[M+H-H2O]+	126.8	32859911
AllCCS	[M+NH4]+	135.6	32859911
AllCCS	[M+Na]+	136.8	32859911
AllCCS	[M-H]-	127.2	32859911
AllCCS	[M+Na-2H]-	128.5	32859911
AllCCS	[M+HCOO]-	130.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.84 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3645 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.08 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	40.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1391.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	370.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	132.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	238.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	146.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	460.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	556.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	123.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	891.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	368.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1175.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	375.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	491.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	212.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	154.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Cresotinic acid	CC1=C(O)C(=CC=C1)C(O)=O	2418.3	Standard polar	33892256
3-Cresotinic acid	CC1=C(O)C(=CC=C1)C(O)=O	1362.6	Standard non polar	33892256
3-Cresotinic acid	CC1=C(O)C(=CC=C1)C(O)=O	1406.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Cresotinic acid,1TMS,isomer #1	CC1=CC=CC(C(=O)O)=C1O[Si](C)(C)C	1575.6	Semi standard non polar	33892256
3-Cresotinic acid,1TMS,isomer #2	CC1=CC=CC(C(=O)O[Si](C)(C)C)=C1O	1477.3	Semi standard non polar	33892256
3-Cresotinic acid,2TMS,isomer #1	CC1=CC=CC(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	1618.6	Semi standard non polar	33892256
3-Cresotinic acid,1TBDMS,isomer #1	CC1=CC=CC(C(=O)O)=C1O[Si](C)(C)C(C)(C)C	1827.7	Semi standard non polar	33892256
3-Cresotinic acid,1TBDMS,isomer #2	CC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1O	1730.8	Semi standard non polar	33892256
3-Cresotinic acid,2TBDMS,isomer #1	CC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2074.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3-Cresotinic acid EI-B (Non-derivatized)	splash10-0pe9-5900000000-cf8848c42302842dd0c8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Cresotinic acid EI-B (Non-derivatized)	splash10-0pe9-5900000000-cf8848c42302842dd0c8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Cresotinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-3900000000-58d4442d25d354ea8250	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Cresotinic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00e9-9270000000-5addf25a6a3c112fcc19	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Cresotinic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Cresotinic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-000i-0900000000-18d080f042369a03c151	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Cresotinic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-004i-9200000000-184faa455a8a1d2e3e09	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Cresotinic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-004i-9000000000-93cd54dea593e380531b	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Cresotinic acid EI-B (JEOL JMS-AX-505-H) , Positive-QTOF	splash10-0pe9-5900000000-f200acc1fc370b23e6a3	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Cresotinic acid 40V, Negative-QTOF	splash10-0a4i-0900000000-18caaefccab4e8cc5eb9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Cresotinic acid 20V, Negative-QTOF	splash10-0a4i-0900000000-c111bc5ce19356bf1060	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Cresotinic acid 10V, Positive-QTOF	splash10-000i-0900000000-30501642266048e4ecdf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Cresotinic acid 40V, Positive-QTOF	splash10-004i-9000000000-94abc528396a05fff04c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Cresotinic acid 10V, Negative-QTOF	splash10-0a4i-0900000000-b91ea3334c07f5a4e0a3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Cresotinic acid 20V, Positive-QTOF	splash10-004r-9800000000-5f175c40b70fd8ef64ad	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cresotinic acid 10V, Positive-QTOF	splash10-0udr-0900000000-a8b10af4dbd573665381	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cresotinic acid 20V, Positive-QTOF	splash10-052r-0900000000-099c445b2ff918d14bbe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cresotinic acid 40V, Positive-QTOF	splash10-07g0-9200000000-18a214d03fcfcbaf5dbe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cresotinic acid 10V, Negative-QTOF	splash10-0zfr-0900000000-fa9bccb104effb66a8cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cresotinic acid 20V, Negative-QTOF	splash10-0a4i-0900000000-3fe98ba0c8db041eee86	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cresotinic acid 40V, Negative-QTOF	splash10-0a4i-6900000000-66f4138269780e17026a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cresotinic acid 10V, Positive-QTOF	splash10-000i-0900000000-5637d0352dae2bf959ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cresotinic acid 20V, Positive-QTOF	splash10-0a4i-2900000000-e0632bd713ede9ac75b9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cresotinic acid 40V, Positive-QTOF	splash10-0kdi-9200000000-fb0862a027edf55d4140	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cresotinic acid 10V, Negative-QTOF	splash10-0a4i-0900000000-6e7973f3c6d493dc1b79	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cresotinic acid 20V, Negative-QTOF	splash10-0a4i-1900000000-03ee6ab78874e8b19483	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cresotinic acid 40V, Negative-QTOF	splash10-0ar0-9300000000-691b378f8739be958559	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	26709303	details
Urine	Detected but not Quantified	Not Quantified	Not Available	Not Available	Normal	21543078	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

4-Methylsalicylic acid

METLIN ID

6661

PubChem Compound

6738

PDB ID

Not Available

ChEBI ID

20141

Food Biomarker Ontology

Not Available

VMH ID

3MSACLT

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

von Kaulla KN, Ens G: On structure-related properties of synthetic organic clot-dissolving (thrombolytic) compounds. Biochem Pharmacol. 1967 Jun;16(6):1023-34. [PubMed:6040385 ]

Showing metabocard for 3-Cresotinic acid (HMDB0002390)

MOL for HMDB0002390 (3-Cresotinic acid)

3D MOL for HMDB0002390 (3-Cresotinic acid)

3D SDF for HMDB0002390 (3-Cresotinic acid)

3D-SDF for HMDB0002390 (3-Cresotinic acid)

PDB for HMDB0002390 (3-Cresotinic acid)

3D PDB for HMDB0002390 (3-Cresotinic acid)

SMILES for HMDB0002390 (3-Cresotinic acid)

INCHI for HMDB0002390 (3-Cresotinic acid)

Structure for HMDB0002390 (3-Cresotinic acid)

3D Structure for HMDB0002390 (3-Cresotinic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra