Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2018-10-12 16:05:50 UTC

Update Date

2022-03-07 03:18:15 UTC

HMDB ID

HMDB0240294

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-O-Methylascorbic acid

Description

2-O-Methylascorbic acid (2-O-MA) is a derivative of vitamin C (ascorbic acid). The enzyme catechol-O-methyltransferase catalyzes the methylation of L-ascorbic acid into 2-O-methylascorbic acid (PMID: 7129800 ). 2-O-Methylascorbic acid belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. 2-O-Methylascorbic acid has been identified in urine and was found to be higher in older women than in younger women (PMID: 28813537 ).

Structure

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

  Mrv1652310121818012D          

 14 14  0  0  0  0            999 V2000
10000.951910000.4936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.666210000.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.380410000.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.951910001.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4441 9998.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.114510000.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4216 9998.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5695 9999.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8693 9999.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.564910000.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.897510000.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1524 9999.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9774 9999.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.232310000.0899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  1  0  0  0
  2  3  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 14  9  1  1  0  0  0
 13  5  1  0  0  0  0
 12  7  1  0  0  0  0
 11  6  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240294

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC(=O)C(OC)=C1O)[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O6/c1-12-6-4(10)5(3(9)2-8)13-7(6)11/h3,5,8-10H,2H2,1H3/t3-,5+/m0/s1

> <INCHI_KEY>
JBXPKMHATRSERD-WVZVXSGGSA-N

> <FORMULA>
C7H10O6

> <MOLECULAR_WEIGHT>
190.151

> <EXACT_MASS>
190.047738042

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.924069605178275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-methoxy-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-1.8007314863333332

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.033630795169923

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.40320304510997

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797290187270207

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
41.783300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-methoxy-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-OCT-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-OCT-18         0                                  
HETATM    1  C   UNK     0    8668.4448667.588   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8669.7778666.817   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8671.1108667.588   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8668.4448669.126   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8667.4968664.114   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8663.1478667.295   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8663.7208664.604   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8662.1308665.525   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0    8668.2898665.827   0.000  0.00  0.00           H+0
HETATM   10  O   UNK     0    8665.8548667.740   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8664.6098666.834   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8665.0848665.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8666.6248665.370   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8667.1008666.834   0.000  0.00  0.00           C+0
CONECT    1    2    4   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1                                                            
CONECT    5   13                                                            
CONECT    6   11                                                            
CONECT    7    8   12                                                       
CONECT    8    7                                                            
CONECT    9   14                                                            
CONECT   10   11   14                                                       
CONECT   11   12    6   10                                                  
CONECT   12   11   13    7                                                  
CONECT   13   12   14    5                                                  
CONECT   14   13    1    9   10                                             
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-O-Methylascorbate	Generator
2-O-Methyl-L-ascorbic acid	HMDB
2-Methyl-L-ascorbic acid	HMDB
2-Methylascorbic acid	HMDB
2-O-MA	HMDB
2-O-Methylascorbic acid	HMDB

Chemical Formula

C₇H₁₀O₆

Average Molecular Weight

190.151

Monoisotopic Molecular Weight

190.047738042

IUPAC Name

(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-methoxy-2,5-dihydrofuran-2-one

Traditional Name

(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-methoxy-5H-furan-2-one

CAS Registry Number

17860-87-6

SMILES

[H][C@@]1(OC(=O)C(OC)=C1O)[C@@H](O)CO

InChI Identifier

InChI=1S/C7H10O6/c1-12-6-4(10)5(3(9)2-8)13-7(6)11/h3,5,8-10H,2H2,1H3/t3-,5+/m0/s1

InChI Key

JBXPKMHATRSERD-WVZVXSGGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

2-furanone
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Secondary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 28813537)

Source

Exogenous

Exogenous (HMDB: HMDB0240294)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.3	ALOGPS
logP	-1.8	ChemAxon
logS	0.09	ALOGPS
pKa (Strongest Acidic)	4.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	41.78 m³·mol⁻¹	ChemAxon
Polarizability	16.92 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
DeepCCS	[M+H]+	142.756	30932474
DeepCCS	[M-H]-	140.586	30932474
DeepCCS	[M-2H]-	174.109	30932474
DeepCCS	[M+Na]+	148.668	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-O-Methylascorbic acid	[H][C@@]1(OC(=O)C(OC)=C1O)[C@@H](O)CO	2949.8	Standard polar	33892256
2-O-Methylascorbic acid	[H][C@@]1(OC(=O)C(OC)=C1O)[C@@H](O)CO	1785.3	Standard non polar	33892256
2-O-Methylascorbic acid	[H][C@@]1(OC(=O)C(OC)=C1O)[C@@H](O)CO	1641.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-O-Methylascorbic acid,1TMS,isomer #1	COC1=C(O[Si](C)(C)C)[C@@H]([C@@H](O)CO)OC1=O	1637.3	Semi standard non polar	33892256
2-O-Methylascorbic acid,1TMS,isomer #2	COC1=C(O)[C@@H]([C@H](CO)O[Si](C)(C)C)OC1=O	1641.9	Semi standard non polar	33892256
2-O-Methylascorbic acid,1TMS,isomer #3	COC1=C(O)[C@@H]([C@@H](O)CO[Si](C)(C)C)OC1=O	1616.0	Semi standard non polar	33892256
2-O-Methylascorbic acid,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)[C@@H]([C@H](CO)O[Si](C)(C)C)OC1=O	1757.5	Semi standard non polar	33892256
2-O-Methylascorbic acid,2TMS,isomer #2	COC1=C(O[Si](C)(C)C)[C@@H]([C@@H](O)CO[Si](C)(C)C)OC1=O	1738.1	Semi standard non polar	33892256
2-O-Methylascorbic acid,2TMS,isomer #3	COC1=C(O)[C@@H]([C@H](CO[Si](C)(C)C)O[Si](C)(C)C)OC1=O	1700.7	Semi standard non polar	33892256
2-O-Methylascorbic acid,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)[C@@H]([C@H](CO[Si](C)(C)C)O[Si](C)(C)C)OC1=O	1852.2	Semi standard non polar	33892256
2-O-Methylascorbic acid,1TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)[C@@H]([C@@H](O)CO)OC1=O	1891.5	Semi standard non polar	33892256
2-O-Methylascorbic acid,1TBDMS,isomer #2	COC1=C(O)[C@@H]([C@H](CO)O[Si](C)(C)C(C)(C)C)OC1=O	1883.6	Semi standard non polar	33892256
2-O-Methylascorbic acid,1TBDMS,isomer #3	COC1=C(O)[C@@H]([C@@H](O)CO[Si](C)(C)C(C)(C)C)OC1=O	1870.6	Semi standard non polar	33892256
2-O-Methylascorbic acid,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)[C@@H]([C@H](CO)O[Si](C)(C)C(C)(C)C)OC1=O	2213.5	Semi standard non polar	33892256
2-O-Methylascorbic acid,2TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)[C@@H]([C@@H](O)CO[Si](C)(C)C(C)(C)C)OC1=O	2199.6	Semi standard non polar	33892256
2-O-Methylascorbic acid,2TBDMS,isomer #3	COC1=C(O)[C@@H]([C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1=O	2160.7	Semi standard non polar	33892256
2-O-Methylascorbic acid,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)[C@@H]([C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1=O	2503.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Methylascorbic 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Methylascorbic acid 10V, Positive-QTOF	splash10-006x-1900000000-5d8fc1cafdc45c3e80b6	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Methylascorbic acid 20V, Positive-QTOF	splash10-06xx-6900000000-95e8dc3e4e0cfe00ab96	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Methylascorbic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-3a4affc68cde303d900b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Methylascorbic acid 10V, Negative-QTOF	splash10-052r-2900000000-0be23e09dcae5ca23f80	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Methylascorbic acid 20V, Negative-QTOF	splash10-0bti-5900000000-dab16c5297ce5d715361	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Methylascorbic acid 40V, Negative-QTOF	splash10-06r6-9200000000-9a7a210afc02b6a045f4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Methylascorbic acid 10V, Negative-QTOF	splash10-002r-1900000000-3163b171e9011ac159e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Methylascorbic acid 20V, Negative-QTOF	splash10-0a4i-9000000000-2051e8e9a090b7531c16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Methylascorbic acid 40V, Negative-QTOF	splash10-0006-9000000000-9cfd9352b7342a5822f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Methylascorbic acid 10V, Positive-QTOF	splash10-006x-4900000000-f97828be1a706909a163	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Methylascorbic acid 20V, Positive-QTOF	splash10-0006-9500000000-0fa2bb5d689b3e40c2da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Methylascorbic acid 40V, Positive-QTOF	splash10-006w-9200000000-1855698902d2d4faed12	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	28813537	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Bladder cancer	28157703	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24688154

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54726398

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Bowers-Komro DM, McCormick DB, King GA, Sweeny JG, Iacobucci GA: Confirmation of 2-O-methyl ascorbic acid as the product from the enzymatic methylation of L-ascorbic acid by catechol-O-methyltransferase. Int J Vitam Nutr Res. 1982;52(2):186-93. [PubMed:7129800 ]
Rist MJ, Roth A, Frommherz L, Weinert CH, Kruger R, Merz B, Bunzel D, Mack C, Egert B, Bub A, Gorling B, Tzvetkova P, Luy B, Hoffmann I, Kulling SE, Watzl B: Metabolite patterns predicting sex and age in participants of the Karlsruhe Metabolomics and Nutrition (KarMeN) study. PLoS One. 2017 Aug 16;12(8):e0183228. doi: 10.1371/journal.pone.0183228. eCollection 2017. [PubMed:28813537 ]

Showing metabocard for 2-O-Methylascorbic acid (HMDB0240294)

MOL for HMDB0240294 (2-O-Methylascorbic acid)

3D MOL for HMDB0240294 (2-O-Methylascorbic acid)

3D SDF for HMDB0240294 (2-O-Methylascorbic acid)

3D-SDF for HMDB0240294 (2-O-Methylascorbic acid)

PDB for HMDB0240294 (2-O-Methylascorbic acid)

3D PDB for HMDB0240294 (2-O-Methylascorbic acid)

SMILES for HMDB0240294 (2-O-Methylascorbic acid)

INCHI for HMDB0240294 (2-O-Methylascorbic acid)

Structure for HMDB0240294 (2-O-Methylascorbic acid)

3D Structure for HMDB0240294 (2-O-Methylascorbic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra