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

2020-03-16 16:00:04 UTC

Update Date

2022-09-22 18:35:13 UTC

HMDB ID

HMDB0240641

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ascorbic acid 3-sulfate

Description

Ascorbic acid 3-sulfate belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Ascorbic acid 3-sulfate is a metabolite of vitamin C. Vitamin C, also known as L-ascorbic acid or L-ascorbate, is an essential nutrient for humans and certain other animal species. In living organisms, ascorbate acts as an antioxidant by protecting the body against oxidative stress. It is also a cofactor in at least eight enzymatic reactions including several collagen synthesis reactions that, when dysfunctional, cause the most severe symptoms of scurvy (Wikipedia). Ascorbic acid 3-sulfate has been identified in urine (PMID: 5572173 ).

Structure

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


  Mrv1652303162016442D          

 17 17  0  0  0  0            999 V2000
 9998.107510001.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.944610001.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.658410000.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.944610002.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.372210001.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.860010000.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.557910001.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.890510000.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.145410000.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.970410000.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.225310000.8244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.6605 9999.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4553 9999.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4558 9998.5474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7321 9998.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.2826 9998.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.8693 9997.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  1  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  1  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240641

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC(=O)C(O)=C1OS(O)(=O)=O)[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O9S/c7-1-2(8)4-5(15-16(11,12)13)3(9)6(10)14-4/h2,4,7-9H,1H2,(H,11,12,13)/t2-,4+/m0/s1

> <INCHI_KEY>
FBFZPSQPKNIVMT-ZAFYKAAXSA-N

> <FORMULA>
C6H8O9S

> <MOLECULAR_WEIGHT>
256.18

> <EXACT_MASS>
255.988903012

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.169526842384858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-4.361198356272244

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.8315166373448655

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1854784267110796

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797780820986866

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
47.023900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-20         0                                  
HETATM    1  O   UNK     0    8663.1348668.666   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8668.4308668.958   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8669.7628668.188   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8668.4308670.495   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8671.0958668.958   0.000  0.00  0.00           O+0
HETATM    6  H   UNK     0    8668.2728667.198   0.000  0.00  0.00           H+0
HETATM    7  O   UNK     0    8665.8418669.111   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8664.5968668.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.0718666.741   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.6118666.741   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8667.0878668.206   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8664.1668665.495   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8667.5178665.495   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0    8667.5178663.955   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0    8666.1678663.203   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8669.0618663.952   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8668.2898662.616   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4   11                                                  
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6   11                                                            
CONECT    7    8   11                                                       
CONECT    8    9    7    1                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    7    2    6                                             
CONECT   12    9                                                            
CONECT   13   14   10                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ascorbate 3-sulfate	Generator
Ascorbate 3-sulphate	Generator
Ascorbic acid 3-sulfuric acid	Generator
Ascorbic acid 3-sulphuric acid	Generator
L-Ascorbate 3-sulfate	HMDB
L-Ascorbate 3-sulphate	HMDB
L-Ascorbic acid 3-sulfuric acid	HMDB
L-Ascorbic acid 3-sulphuric acid	HMDB
Ascorbic acid 3-sulphate	HMDB
L-Ascorbic acid 3-sulfate	HMDB
L-Ascorbic acid 3-sulphate	HMDB
L-Ascorbic acid-3-sulfuric acid ester	HMDB
L-Ascorbic acid-3-sulphuric acid ester	HMDB
Ascorbic acid 3-sulfate	HMDB

Chemical Formula

C₆H₈O₉S

Average Molecular Weight

256.18

Monoisotopic Molecular Weight

255.988903012

IUPAC Name

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxidanesulfonic acid

Traditional Name

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxidanesulfonic acid

CAS Registry Number

22430-27-9

SMILES

[H][C@@]1(OC(=O)C(O)=C1OS(O)(=O)=O)[C@@H](O)CO

InChI Identifier

InChI=1S/C6H8O9S/c7-1-2(8)4-5(15-16(11,12)13)3(9)6(10)14-4/h2,4,7-9H,1H2,(H,11,12,13)/t2-,4+/m0/s1

InChI Key

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 5572173)

Source

Exogenous

Exogenous (HMDB: HMDB0240641)

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	-2.1	ALOGPS
logP	-4.4	ChemAxon
logS	-0.84	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	47.02 m³·mol⁻¹	ChemAxon
Polarizability	20.17 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]+	151.001	30932474
DeepCCS	[M-H]-	148.642	30932474
DeepCCS	[M-2H]-	183.008	30932474
DeepCCS	[M+Na]+	158.042	30932474

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.	2.87 minutes	32390414
Predicted by Siyang on May 30, 2022	12.2055 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.47 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1011.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	380.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	39.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	203.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	91.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	323.2 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	259.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	790.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	740.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	61.1 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	1173.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	222.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	941.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	235.0 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	533.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ascorbic acid 3-sulfate	[H][C@@]1(OC(=O)C(O)=C1OS(O)(=O)=O)[C@@H](O)CO	3515.1	Standard polar	33892256
Ascorbic acid 3-sulfate	[H][C@@]1(OC(=O)C(O)=C1OS(O)(=O)=O)[C@@H](O)CO	1919.6	Standard non polar	33892256
Ascorbic acid 3-sulfate	[H][C@@]1(OC(=O)C(O)=C1OS(O)(=O)=O)[C@@H](O)CO	2151.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ascorbic acid 3-sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=C(OS(=O)(=O)O)[C@@H]([C@@H](O)CO)OC1=O	2177.8	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,1TMS,isomer #2	C[Si](C)(C)O[C@@H](CO)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O	2210.0	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,1TMS,isomer #3	C[Si](C)(C)OC[C@H](O)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O	2185.0	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO	2189.8	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=C(OS(=O)(=O)O)[C@@H]([C@H](CO)O[Si](C)(C)C)OC1=O	2222.4	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,2TMS,isomer #2	C[Si](C)(C)OC[C@H](O)[C@H]1OC(=O)C(O[Si](C)(C)C)=C1OS(=O)(=O)O	2224.1	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,2TMS,isomer #3	C[Si](C)(C)OC1=C(OS(=O)(=O)O[Si](C)(C)C)[C@@H]([C@@H](O)CO)OC1=O	2235.6	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,2TMS,isomer #4	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O	2206.3	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,2TMS,isomer #5	C[Si](C)(C)O[C@@H](CO)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O[Si](C)(C)C	2253.8	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,2TMS,isomer #6	C[Si](C)(C)OC[C@H](O)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O[Si](C)(C)C	2228.8	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,3TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@H]1OC(=O)C(O[Si](C)(C)C)=C1OS(=O)(=O)O	2247.4	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,3TMS,isomer #2	C[Si](C)(C)OC1=C(OS(=O)(=O)O[Si](C)(C)C)[C@@H]([C@H](CO)O[Si](C)(C)C)OC1=O	2284.4	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,3TMS,isomer #3	C[Si](C)(C)OC[C@H](O)[C@H]1OC(=O)C(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C	2277.5	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,3TMS,isomer #4	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O[Si](C)(C)C	2245.9	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,4TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@H]1OC(=O)C(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C	2288.5	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,4TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@H]1OC(=O)C(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C	2602.2	Standard non polar	33892256
Ascorbic acid 3-sulfate,4TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@H]1OC(=O)C(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C	2759.6	Standard polar	33892256
Ascorbic acid 3-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(OS(=O)(=O)O)[C@@H]([C@@H](O)CO)OC1=O	2453.0	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O	2459.0	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O	2454.1	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO	2444.4	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(OS(=O)(=O)O)[C@@H]([C@H](CO)O[Si](C)(C)C(C)(C)C)OC1=O	2728.5	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@H]1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O	2732.0	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]([C@@H](O)CO)OC1=O	2727.8	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O	2694.8	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2709.8	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2711.8	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O	2948.5	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]([C@H](CO)O[Si](C)(C)C(C)(C)C)OC1=O	2950.0	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@H]1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2962.9	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2909.2	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3121.3	Semi standard non polar	33892256
Ascorbic acid 3-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3568.1	Standard non polar	33892256
Ascorbic acid 3-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3043.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ascorbic acid 3-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ascorbic acid 3-sulfate 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 - Ascorbic acid 3-sulfate 10V, Positive-QTOF	splash10-0a4r-0090000000-5986357b2aae93a2d02c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbic acid 3-sulfate 20V, Positive-QTOF	splash10-0a4i-4970000000-f656b769051e2d07fc8d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbic acid 3-sulfate 40V, Positive-QTOF	splash10-01q9-9100000000-04369069b50cc57fc99b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbic acid 3-sulfate 10V, Negative-QTOF	splash10-0udi-0290000000-f2da2479ba9a059d79a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbic acid 3-sulfate 20V, Negative-QTOF	splash10-0f77-2960000000-7be7f8b831de0d33dfc5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbic acid 3-sulfate 40V, Negative-QTOF	splash10-0002-9200000000-af434508cf645f91712c	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

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Male	Scurvy	5572173	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

9600241

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11425365

PDB ID

Not Available

ChEBI ID

176456

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

Baker EM 3rd, Hammer DC, March SC, Tolbert BM, Canham JE: Ascorbate sulfate: a urinary metabolite of ascorbic acid in man. Science. 1971 Aug 27;173(3999):826-7. doi: 10.1126/science.173.3999.826. [PubMed:5572173 ]

Showing metabocard for Ascorbic acid 3-sulfate (HMDB0240641)

MOL for HMDB0240641 (Ascorbic acid 3-sulfate)

3D MOL for HMDB0240641 (Ascorbic acid 3-sulfate)

3D SDF for HMDB0240641 (Ascorbic acid 3-sulfate)

3D-SDF for HMDB0240641 (Ascorbic acid 3-sulfate)

PDB for HMDB0240641 (Ascorbic acid 3-sulfate)

3D PDB for HMDB0240641 (Ascorbic acid 3-sulfate)

SMILES for HMDB0240641 (Ascorbic acid 3-sulfate)

INCHI for HMDB0240641 (Ascorbic acid 3-sulfate)

Structure for HMDB0240641 (Ascorbic acid 3-sulfate)

3D Structure for HMDB0240641 (Ascorbic acid 3-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra