Cannabis Compound Database: Showing Compound Card for Sulfate (CDB005300)

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Identification Taxonomy Ontology Physical properties Spectra Protein target Pathways Concentrations Links References enzymes (31)transporters (3) Show 44 proteins XML

Record Information

Version

1.0

Created at

2020-04-17 19:29:21 UTC

Updated at

2020-11-18 16:39:41 UTC

CannabisDB ID

CDB005300

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Sulfate

Description

Sulfate, also known as sulphuric acid or sulphate, belongs to the class of inorganic compounds known as non-metal sulfates. These are inorganic non-metallic compounds containing a sulfate as its largest oxoanion. Sulfate is an extremely strong acidic compound (based on its pKa). Sulfate exists in all living species, ranging from bacteria to humans. dehydroepiandrosterone and sulfate can be biosynthesized from dehydroepiandrosterone sulfate through its interaction with the enzyme steryl-sulfatase. In humans, sulfate is involved in androgen and estrogen metabolism. Sulfate is a potentially toxic compound. A sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom. Sulfate is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[S(OH)2O2]	ChEBI
[SO2(OH)2]	ChEBI
Acide sulfurique	ChEBI
Acido sulfurico	ChEBI
Acidum sulfuricum	ChEBI
H2SO4	ChEBI
Schwefelsaeureloesungen	ChEBI
Sulphuric acid	ChEBI
Sulfuric acid	Kegg
Acide sulphurique	Generator
Acido sulphurico	Generator
Acidum sulphuricum	Generator
Sulphate	Generator
Sulfate	Generator

Chemical Formula

H₂O₄S

Average Molecular Weight

98.08

Monoisotopic Molecular Weight

97.9674

IUPAC Name

sulfuric acid

Traditional Name

sulfuric acid

CAS Registry Number

14808-79-8

SMILES

OS(O)(=O)=O

InChI Identifier

InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)

InChI Key

QAOWNCQODCNURD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as non-metal sulfates. These are inorganic non-metallic compounds containing a sulfate as its largest oxoanion.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Non-metal oxoanionic compounds

Sub Class

Non-metal sulfates

Direct Parent

Non-metal sulfates

Alternative Parents

Substituents

Non-metal sulfate
Sulfuric acid
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

sulfur oxoacid (CHEBI:26836 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Biological location:

Tissue and substructures:

Placenta

Biofluid and excreta:

Subcellular:

Cell and elements:

Extracellular

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	270.47 °C	Wikipedia
Boiling Point	623.89 °C	Wikipedia
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.84	ChemAxon
pKa (Strongest Acidic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	13.77 m³·mol⁻¹	ChemAxon
Polarizability	6.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Sulfate, 2 TMS, GC-MS Spectrum	splash10-004i-1890000000-89f0078b967c00a9a9ed	Spectrum
GC-MS	Sulfate, non-derivatized, GC-MS Spectrum	splash10-0002-0900000000-43f1b52f911b4e214ac8	Spectrum
Predicted GC-MS	Sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-03l0-0000003590-05f671599375cad4490e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-01q9-0094000000-638107eff1cc6b910ae4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0udi-0010930000-ef387cb422577990b211	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0udi-0010930000-ce19e55452eca838abd0	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-004i-0000000090-2a1bc5a702132cc43db4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0uxr-0000000429-5a2d4fe6a3661daf3d2f	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-03di-0000000090-1ce41ca8d23b682cdc60	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-001i-0000091000-4291e93a03097c9e6a8d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-001i-0000090000-f2f5721c575841dbe41c	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-00di-0032980000-5028b995fe7cea85abe4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0fk9-0022790000-a58b313e3b16cc52d2c9	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-001u-0024792000-6f97ddc5564176d44e95	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-053u-0034791000-7509a00499854c6624d6	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-5d2aa2f6bf0f4eb4ec93	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-833643e7253228fece13	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000t-9000000000-ccb25da888fc7bae0149	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-7dcf31e8c0a2e5fb7ac0	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-f2946b7bd5a78d7e9ef8	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-f2946b7bd5a78d7e9ef8	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-ae8ce07ad2ae7c39fea5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-9000000000-3085fc92f071a7807150	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-ed3dc6b35f668f33ae1c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-b427a7756f10c58e2353	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-b427a7756f10c58e2353	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-b427a7756f10c58e2353	2021-09-22	View Spectrum

NMR

Not Available

Pathways

Name	SMPDB/Pathwhiz	KEGG
Sulfate/Sulfite Metabolism
Sulfite oxidase deficiency		Not Available
Sphingolipid Metabolism
Gaucher Disease		Not Available
Globoid Cell Leukodystrophy		Not Available

Protein Targets

Enzymes

Protein Name	Gene Name	Locus	Uniprot ID	Details
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	ENPP1	6q22-q23	P22413	details
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3	ENPP3	6q22	O14638	details
Arylsulfatase D	ARSD		P51689	details
Arylsulfatase A	ARSA	22q13.33	P15289	details
Arylsulfatase B	ARSB		P15848	details
Arylsulfatase E	ARSE		P51690	details
Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1	PAPSS1	4q24	O43252	details
Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2	PAPSS2	10q24	O95340	details
Steryl-sulfatase	STS	Xp22.32	P08842	details
Glutathione S-transferase Mu 2	GSTM2	1p13.3	P28161	details
Glutathione S-transferase Mu 1	GSTM1	1p13.3	P09488	details
Microsomal glutathione S-transferase 3	MGST3	1q23	O14880	details
Glutathione S-transferase Mu 3	GSTM3	1p13.3	P21266	details
Glutathione S-transferase A1	GSTA1	6p12.1	P08263	details
Maleylacetoacetate isomerase	GSTZ1	14q24.3	O43708	details
Glutathione S-transferase Mu 5	GSTM5	1p13.3	P46439	details
Microsomal glutathione S-transferase 2	MGST2	4q28.3	Q99735	details
Glutathione S-transferase omega-1	GSTO1	10q25.1	P78417	details
Glutathione S-transferase A5	GSTA5	6p12.2	Q7RTV2	details
Glutathione S-transferase A2	GSTA2	6p12.1	P09210	details
Glutathione S-transferase A3	GSTA3	6p12.1	Q16772	details
Glutathione S-transferase A4	GSTA4	6p12.1	O15217	details
Glutathione S-transferase omega-2	GSTO2	10q25.1	Q9H4Y5	details
Glutathione S-transferase theta-1	GSTT1	22q11.23	P30711	details
Glutathione S-transferase P	GSTP1	11q13	P09211	details
Sulfite oxidase, mitochondrial	SUOX	12q13.2	P51687	details
Iduronate 2-sulfatase	IDS		P22304	details
N-acetylglucosamine-6-sulfatase	GNS		P15586	details
N-acetylgalactosamine-6-sulfatase	GALNS		P34059	details
Sulfate transporter	SLC26A2	5q31-q34	P50443	details
Glutathione S-transferase theta-2	GSTT2		P0CG29	details

Transporters

Protein Name	Gene Name	Locus	Uniprot ID	Details
Sulfate transporter	SLC26A2	5q31-q34	P50443	details
Solute carrier family 13 member 4	SLC13A4	7q33	Q9UKG4	details
Sodium-independent sulfate anion transporter	SLC26A11	17q25.3	Q86WA9	details

Metal Bindings

Protein Name	Gene Name	Locus	Uniprot ID	Details
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	ENPP1	6q22-q23	P22413	details
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3	ENPP3	6q22	O14638	details
Arylsulfatase B	ARSB		P15848	details
Steryl-sulfatase	STS	Xp22.32	P08842	details
Sulfite oxidase, mitochondrial	SUOX	12q13.2	P51687	details
Iduronate 2-sulfatase	IDS		P22304	details
N-acetylglucosamine-6-sulfatase	GNS		P15586	details
N-acetylgalactosamine-6-sulfatase	GALNS		P34059	details

Receptors

Protein Name	Gene Name	Locus	Uniprot ID	Details
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	ENPP1	6q22-q23	P22413	details
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3	ENPP3	6q22	O14638	details

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0001448

DrugBank ID

DB11309

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

26836

References

General References

Not Available

Only showing the first 10 proteins. There are 44 proteins in total.

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Enzymes

Enzyme Details

1. Ectonucleotide pyrophosphatase/phosphodiesterase family member 1

General function:: Involved in catalytic activity
Specific function:: Involved primarily in ATP hydrolysis at the plasma membrane. Plays a role in regulating pyrophosphate levels, and functions in bone mineralization and soft tissue calcification. In vitro, has a broad specificity, hydrolyzing other nucleoside 5' triphosphates such as GTP, CTP, TTP and UTP to their corresponding monophosphates with release of pyrophosphate and diadenosine polyphosphates, and also 3',5'-cAMP to AMP. May also be involved in the regulation of the availability of nucleotide sugars in the endoplasmic reticulum and Golgi, and the regulation of purinergic signaling. Appears to modulate insulin sensitivity.
Gene Name:: ENPP1
Uniprot ID:: P22413
Molecular weight:: 104923.58

Enzyme Details

2. Ectonucleotide pyrophosphatase/phosphodiesterase family member 3

General function:: Involved in catalytic activity
Specific function:: Cleaves a variety of phosphodiester and phosphosulfate bonds including deoxynucleotides, nucleotide sugars, and NAD (By similarity).
Gene Name:: ENPP3
Uniprot ID:: O14638
Molecular weight:: 100123.54

Enzyme Details

3. Arylsulfatase D

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: ARSD
Uniprot ID:: P51689
Molecular weight:: 64859.3

Enzyme Details

4. Arylsulfatase A

General function:: Involved in catalytic activity
Specific function:: Hydrolyzes cerebroside sulfate.
Gene Name:: ARSA
Uniprot ID:: P15289
Molecular weight:: 53805.87

Enzyme Details

5. Arylsulfatase B

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: ARSB
Uniprot ID:: P15848
Molecular weight:: Not Available

Enzyme Details

6. Arylsulfatase E

General function:: Involved in catalytic activity
Specific function:: May be essential for the correct composition of cartilage and bone matrix during development. Has no activity toward steroid sulfates
Gene Name:: ARSE
Uniprot ID:: P51690
Molecular weight:: 65668.4

Enzyme Details

7. Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1

General function:: Involved in ATP binding
Specific function:: Bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS: activated sulfate donor used by sulfotransferase). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Also involved in the biosynthesis of sulfated L-selectin ligands in endothelial cells.
Gene Name:: PAPSS1
Uniprot ID:: O43252
Molecular weight:: 70832.725

Enzyme Details

8. Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2

General function:: Involved in ATP binding
Specific function:: Bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS: activated sulfate donor used by sulfotransferase). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. May have a important role in skeletogenesis during postnatal growth (By similarity).
Gene Name:: PAPSS2
Uniprot ID:: O95340
Molecular weight:: 69969.8

Enzyme Details

9. Steryl-sulfatase

General function:: Involved in catalytic activity
Specific function:: Conversion of sulfated steroid precursors to estrogens during pregnancy.
Gene Name:: STS
Uniprot ID:: P08842
Molecular weight:: 65491.72

Enzyme Details

10. Glutathione S-transferase Mu 2

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTM2
Uniprot ID:: P28161
Molecular weight:: 25744.395

Transporters

Enzyme Details

1. Sulfate transporter

General function:: Inorganic ion transport and metabolism
Specific function:: Sulfate transporter. May play a role in endochondral bone formation.
Gene Name:: SLC26A2
Uniprot ID:: P50443
Molecular weight:: 81660.71

Enzyme Details

2. Solute carrier family 13 member 4

General function:: Involved in transporter activity
Specific function:: Sodium/sulfate cotransporter that mediates sulfate reabsorption in the high endothelial venules (HEV)
Gene Name:: SLC13A4
Uniprot ID:: Q9UKG4
Molecular weight:: 69357.9

Enzyme Details

3. Sodium-independent sulfate anion transporter

General function:: Involved in secondary active sulfate transmembrane transporter activity
Specific function:: Exhibits sodium-independent sulfate anion transporter activity that may cooperate with SLC26A2 to mediate DIDS-sensitive sulfate uptake into high endothelial venules endothelial cells (HEVEC).
Gene Name:: SLC26A11
Uniprot ID:: Q86WA9
Molecular weight:: 65298.305

Only showing the first 10 proteins. There are 44 proteins in total.

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Showing Compound Card for Sulfate (CDB005300)

Structure for CDB005300 (Sulfate)

Enzymes

Transporters