MiMeDB: Showing metabocard for Phosphoadenosine phosphosulfate (MMDBc0029568)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:32:37 UTC

Update Date

2024-10-13 10:52:57 UTC

Metabolite ID

MMDBc0029568

Metabolite Identification

Common Name

Phosphoadenosine phosphosulfate

Description

3'-Phosphoadenosine-5'-phosphosulfate is a key intermediate in the formation by living cells of sulfate esters of phenols, alcohols, sulfated polysaccharides, and simple esters, such as choline sulfate. It is formed from a sulfate ion and ATP in a two-step process. This compound also is an important intermediate in the process of sulfur fixation in plants and microorganisms.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3'-Phosphoadenosine 5'-phosphosulfate	ChEBI
3'-Phosphoadenylyl sulfate	ChEBI
PAPS	ChEBI
3'-Phospho-5'-adenylyl sulfate	Kegg
3'-Phosphoadenosine 5'-phosphosulfuric acid	Generator
3'-Phosphoadenosine 5'-phosphosulphate	Generator
3'-Phosphoadenosine 5'-phosphosulphuric acid	Generator
3'-Phosphoadenylyl sulfuric acid	Generator
3'-Phosphoadenylyl sulphate	Generator
3'-Phosphoadenylyl sulphuric acid	Generator
3'-Phospho-5'-adenylyl sulfuric acid	Generator
3'-Phospho-5'-adenylyl sulphate	Generator
3'-Phospho-5'-adenylyl sulphuric acid	Generator
Phosphoadenosine phosphosulfuric acid	Generator
Phosphoadenosine phosphosulphate	Generator
Phosphoadenosine phosphosulphuric acid	Generator
3'-Phosphoadenosine-5'-phosphosulfate	HMDB
3'-Phosphoadenosine-5'-phosphosulphate	HMDB
3'-Phosphoadenylyl-sulfate	HMDB
3'-Phosphoadenylyl-sulphate	HMDB
5-Phosphoadenosine 3-phosphosulfate	HMDB
5-Phosphoadenosine 3-phosphosulphate	HMDB
Adenosine 3' phosphate 5' phosphosulfate	HMDB
Adenosine-3'-phosphate-5'-phosphosulfate	HMDB
Phosphosulfate, phosphoadenosine	HMDB
3’-Phosphoadenosine 5’-phosphosulfate	HMDB
3’-Phosphoadenosine 5’-phosphosulphate	HMDB
3’-Phosphoadenylyl sulfate	HMDB
3’-Phosphoadenylyl sulphate	HMDB
5'-Adenylyl sulfate 3'-phosphate	HMDB
5'-Adenylyl sulphate 3'-phosphate	HMDB
5’-Adenylyl sulfate 3’-phosphate	HMDB
5’-Adenylyl sulphate 3’-phosphate	HMDB
Adenosine 3'-phosphate 5'-phosphosulfate	HMDB
Adenosine 3'-phosphate 5'-phosphosulphate	HMDB
Adenosine 3'-phosphate 5'-sulfatophosphate	HMDB
Adenosine 3’-phosphate 5’-phosphosulfate	HMDB
Adenosine 3’-phosphate 5’-phosphosulphate	HMDB
Adenosine 3’-phosphate 5’-sulfatophosphate	HMDB
Adenosine 5'-phosphosulfate 3'-phosphate	HMDB
Adenosine 5'-phosphosulphate 3'-phosphate	HMDB
Adenosine 5’-phosphosulfate 3’-phosphate	HMDB
Adenosine 5’-phosphosulphate 3’-phosphate	HMDB

Molecular Formula

C₁₀H₁₅N₅O₁₃P₂S

Average Mass

507.264

Monoisotopic Mass

506.986229305

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

482-67-7

SMILES

Not Available

InChI Identifier

InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1

InChI Key

GACDQMDRPRGCTN-KQYNXXCUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside 3',5'-bisphosphates

Alternative Parents

Substituents

Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside monophosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Alkyl phosphate
Pyrimidine
Tetrahydrofuran
Organic sulfuric acid or derivatives
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Primary amine
Amine
Organonitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acyl sulfate (CHEBI:17980 )
adenosine bisphosphate (CHEBI:17980 )
purine ribonucleoside bisphosphate (CHEBI:17980 )
Coenzymes (C00053 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Golgi apparatus

Biospecimen Locations

Feces
Kidney
Liver
Platelet

Tissue Locations

Kidney
Liver
Platelet

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191790	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	Unknown	P22413	Homo sapiens
MMDBp0191865	Ectonucleotide pyrophosphatase/phosphodiesterase family member 3	Unknown	O14638	Homo sapiens
MMDBp0191956	Carbohydrate sulfotransferase 11	Enzyme	Q9NPF2	Homo sapiens
MMDBp0191957	Carbohydrate sulfotransferase 3	Enzyme	Q7LGC8	Homo sapiens
MMDBp0191958	Carbohydrate sulfotransferase 13	Enzyme	Q8NET6	Homo sapiens
MMDBp0191959	Carbohydrate sulfotransferase 12	Enzyme	Q9NRB3	Homo sapiens
MMDBp0191988	Galactosylceramide sulfotransferase	Enzyme	Q99999	Homo sapiens
MMDBp0192008	Heparan sulfate glucosamine 3-O-sulfotransferase 3B1	Enzyme	Q9Y662	Homo sapiens
MMDBp0192009	Heparan sulfate glucosamine 3-O-sulfotransferase 3A1	Enzyme	Q9Y663	Homo sapiens
MMDBp0192010	Sulfotransferase 1A1	Enzyme	P50225	Homo sapiens
MMDBp0192011	3'(2'),5'-bisphosphate nucleotidase 1	Unknown	O95861	Homo sapiens
MMDBp0192012	Heparan sulfate glucosamine 3-O-sulfotransferase 1	Enzyme	O14792	Homo sapiens
MMDBp0192013	Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1	Enzyme	O43252	Homo sapiens
MMDBp0192014	Estrogen sulfotransferase	Enzyme	P49888	Homo sapiens
MMDBp0192015	Bile salt sulfotransferase	Enzyme	Q06520	Homo sapiens
MMDBp0192016	Carbohydrate sulfotransferase 1	Enzyme	O43916	Homo sapiens
MMDBp0192017	Heparan sulfate glucosamine 3-O-sulfotransferase 4	Enzyme	Q9Y661	Homo sapiens
MMDBp0192018	Sulfotransferase 1A2	Enzyme	P50226	Homo sapiens
MMDBp0192019	Heparan sulfate glucosamine 3-O-sulfotransferase 5	Enzyme	Q8IZT8	Homo sapiens
MMDBp0192020	Heparan sulfate glucosamine 3-O-sulfotransferase 2	Enzyme	Q9Y278	Homo sapiens
MMDBp0192021	Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2	Enzyme	O95340	Homo sapiens
MMDBp0192022	Protein-tyrosine sulfotransferase 2	Enzyme	O60704	Homo sapiens
MMDBp0192023	Sulfotransferase family cytosolic 2B member 1	Enzyme	O00204	Homo sapiens
MMDBp0192024	Sulfotransferase 1A3/1A4	Enzyme	P50224	Homo sapiens
MMDBp0192354	Carbohydrate sulfotransferase 7	Enzyme	Q9NS84	Homo sapiens
MMDBp0193585	Carbohydrate sulfotransferase 14	Enzyme	Q8NCH0	Homo sapiens
MMDBp0193759	Heparan-sulfate 6-O-sulfotransferase 1	Enzyme	O60243	Homo sapiens
MMDBp0193799	Heparan-sulfate 6-O-sulfotransferase 2	Enzyme	Q96MM7	Homo sapiens
MMDBp0193884	Adenosine 3'-phospho 5'-phosphosulfate transporter 1	Enzyme	Q8TB61	Homo sapiens
MMDBp0193903	Heparan-sulfate 6-O-sulfotransferase 3	Enzyme	Q8IZP7	Homo sapiens
MMDBp0194055	Carbohydrate sulfotransferase 15	Enzyme	Q7LFX5	Homo sapiens
MMDBp0195499	Inositol monophosphatase 3	Unknown	Q9NX62	Homo sapiens
MMDBp0196020	Tyrosylprotein sulfotransferase 1	Enzyme	A4D2M0	Homo sapiens
MMDBp0196349	Adenosine 3'-phospho 5'-phosphosulfate transporter 2	Unknown	Q9H1N7	Homo sapiens
MMDBp0196847	Heparan sulfate glucosamine 3-O-sulfotransferase 6	Unknown	Q96QI5
MMDBp0196907	Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 1	Unknown	P52848
MMDBp0196908	Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 2	Unknown	P52849
MMDBp0196909	Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 3	Unknown	O95803
MMDBp0196910	Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 4	Unknown	Q9H3R1
MMDBp0196981	Sulfotransferase 1C3	Unknown	Q6IMI6
MMDBp0196982	Sulfotransferase 6B1	Unknown	Q6IMI4
MMDBp0196995	Protein-tyrosine sulfotransferase 1	Unknown	O60507

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000001	Phosphoadenosine phosphosulfate	Adenosine 3',5'-diphosphate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 1	VMH	19667173 22306194
MMDBr0000038	2-Aminoacrylic acid	Cysteic acid	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 3	VMH	3346220 6351723
MMDBr0000102	4-Nitrophenol	4-Nitrophenyl sulfate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 1	VMH	11535246 15293241
MMDBr0000108	Dihydrotestosterone	5a-Dihydrotestosterone sulfate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 3	VMH	1588921 16399349
MMDBr0000241	Adenosine phosphosulfate	Phosphoadenosine phosphosulfate	Not Available	VMH; KEGG	11931637 12716056
MMDBr0000396	Phosphoadenosine phosphosulfate	Adenosine phosphosulfate	3'(2'), 5'-bisphosphate nucleotidase 1	VMH; KEGG	10224133
MMDBr0000481	Cholesterol	Cholesterol sulfate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 3	VMH	12145317 9799594
MMDBr0000676	Dehydroepiandrosterone	Dehydroepiandrosterone sulfate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 3	VMH; KEGG	11535246 1588921
MMDBr0000815	Dopamine	Dopamine 3-O-sulfate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 1	VMH	11535246 15293241
MMDBr0000878	Estrone	Estrone sulfate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 1	VMH	11535246 8185618
MMDBr0001776	Norepinephrine	Norepinephrine sulfate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 3	VMH	11535246 15293241
MMDBr0001990	Phosphoadenosine phosphosulfate	Adenosine 3',5'-diphosphate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 3	VMH	12145317 9799594
MMDBr0002272	Phosphoadenosine phosphosulfate	Adenosine 3',5'-diphosphate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 1	VMH	11535246 15293241
MMDBr0002283	Phosphoadenosine phosphosulfate	Adenosine 3',5'-diphosphate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 3	VMH	1588921 16399349
MMDBr0002294	Phosphoadenosine phosphosulfate	Adenosine 3',5'-diphosphate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 1	VMH	11535246 15293241
MMDBr0003899	3,3-Diiodo-L-Thyronine	3,3-Diiodo-L-Thyronine 4-O-Sulfate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 3	VMH	10199779 11397879 12039030 8767510 9463486
MMDBr0004344	Galactosylsphingosine	Psychosine sulfate	galactose-3-O-sulfotransferase 1	VMH	1330860
MMDBr0004345	Galactosylsphingosine	Psychosine sulfate	galactose-3-O-sulfotransferase 1	VMH	1330860
MMDBr0004346	Galactosyl Glucosyl Ceramide	Lactosylceramide Sulfate	galactose-3-O-sulfotransferase 1	VMH	1330860
MMDBr0006123	Lithocholic acid glycine conjugate	Sulfolithocholylglycine	sulfotransferase family, cytosolic, 2A, dehydroepiandrosterone (DHEA)-preferring, member 1	VMH	30371894
MMDBr0006124	Lithocholyltaurine	Taurolithocholic acid 3-sulfate	sulfotransferase family, cytosolic, 2A, dehydroepiandrosterone (DHEA)-preferring, member 1	VMH	30371894
MMDBr0008466	Menaquinol 8	MK-8	Not Available	VMH	30371894
MMDBr0009062	Dopamine	Dopamine 4-sulfate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 1	VMH	30371894
MMDBr0009618	17a-Hydroxypregnenolone	17Alpha-Hydroxypregnenolone Sulfate	sulfotransferase family, cytosolic, 2B, member 1	VMH	30371894
MMDBr0010428	Reverse-triiodthyronine	Adenosine 3',5'-diphosphate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 3	VMH	30371894
MMDBr0010432	3,5-Diiodo-L-Thyronine	3,5-Diiodo-L-Thyronine 4-O-Sulfate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 3	VMH	30371894
MMDBr0010435	3-Monoiodo-L-Thyronine	3-Monoiodo-L-Thyronine 4-O-Sulfate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 3	VMH	30371894
MMDBr0010508	7-Hydroxymethyl-12-methylbenz[a]anthracene	7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate	sulfotransferase family, cytosolic, 2A, dehydroepiandrosterone (DHEA)-preferring, member 1	VMH; KEGG	30371894
MMDBr0010567	Cyclic pyranopterin monophosphate	Molybdopterin	molybdenum cofactor synthesis 2	VMH; KEGG	30371894
MMDBr0010991	2-Demethylmenaquinol 8	2-Demethylmenaquinone 8	Not Available	VMH	30371894
MMDBr0012402	Deoxycholic acid glycine conjugate	Glycodeoxycholic acid 3-sulfate	sulfotransferase family, cytosolic, 2A, dehydroepiandrosterone (DHEA)-preferring, member 1	VMH	30371894
MMDBr0012417	Ursodeoxycholic acid	Adenosine 3',5'-diphosphate	sulfotransferase family, cytosolic, 2A, dehydroepiandrosterone (DHEA)-preferring, member 1	VMH	30371894
MMDBr0012518	Phosphoadenosine phosphosulfate	Phosphoadenosine phosphosulfate	Not Available	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	225	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human stool; Human feces; pleural fluid plaque; bal; River trout ; Human subgingival plaque	Unknown; Metabolic reconstruction
Bacteria	Actinobacteria	46	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human mucosa; Human saliva; Human supragingival plaque; Human subgingival plaque	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	81	Human feces; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human supragingival plaque; Human subgingival plaque	Metabolic reconstruction
Bacteria	Firmicutes	98	Human feces; Human ; Human subgingival plaque	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Cyanobacteria	9	Human
Archaea/Archaea	Crenarchaeota	1		Metabolic reconstruction
Archaea/Archaea	Euryarchaeota	2
Bacteria	Chloroflexi	1
Bacteria	Deinococcus-thermus	3
Bacteria	nah	1
Bacteria	Nitrospirae	1
Eukaryota/Fungi	Ascomycota	7	Human feces; Human saliva	Unknown
Bacteria	Aquificae	1

Exposure Sources

Source Type	Activity	Data Source	Reference
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified				HMDB
Human Kidney	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Liver	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Platelet	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0001134

DrugBank ID

DB02902

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

3'-Phosphoadenosine-5'-phosphosulfate

METLIN ID

6028

PubChem Compound

10214

PDB ID

Not Available

ChEBI ID

17980

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wong KP, Khoo BY, Sit KH: Biosynthesis of PAPS in vitro by human liver. Measurement by two independent assay procedures. Biochem Pharmacol. 1991 Jan 1;41(1):63-9. doi: 10.1016/0006-2952(91)90011-s. [PubMed:1846073 ]
Cappiello M, Franchi M, Rane A, Pacifici GM: Sulphotransferase and its substrate: adenosine-3'-phosphate-5'-phosphosulphate in human fetal liver and placenta. Dev Pharmacol Ther. 1990;14(1):62-5. [PubMed:2311482 ]
Cappiello M, Franchi M, Giuliani L, Pacifici GM: Distribution of 2-naphthol sulphotransferase and its endogenous substrate adenosine 3'-phosphate 5'-phosphosulphate in human tissues. Eur J Clin Pharmacol. 1989;37(3):317-20. doi: 10.1007/BF00679793. [PubMed:2612547 ]
Khoo BY, Sit KH, Wong KP: Does PAPS generation determine the overall sulfate conjugation in human platelets? Life Sci. 1988;42(23):2389-95. doi: 10.1016/0024-3205(88)90193-2. [PubMed:3131608 ]
Carlier M, Squifflet JP, Pirson Y, Gribomont B, Alexandre GP: Maximal hydration during anesthesia increases pulmonary arterial pressures and improves early function of human renal transplants. Transplantation. 1982 Oct;34(4):201-4. doi: 10.1097/00007890-198210000-00008. [PubMed:6755828 ]
Suarez IM, Diaz RA, Aguayo Canela D, Pujol de la Llave E: Correction of severe thrombocytopenia with chloroquine in the primary antiphospholipid syndrome. Lupus. 1996 Feb;5(1):81-3. doi: 10.1177/096120339600500116. [PubMed:8646233 ]
Fanelli A, Bergamini C, Rapi S, Caldini A, Spinelli A, Buggiani A, Emmi L: Flow cytometric detection of circulating activated platelets in primary antiphospholipid syndrome. Correlation with thrombocytopenia and anticardiolipin antibodies. Lupus. 1997;6(3):261-7. doi: 10.1177/096120339700600309. [PubMed:9104734 ]
Emmi L, Bergamini C, Spinelli A, Liotta F, Marchione T, Caldini A, Fanelli A, De Cristofaro MT, Dal Pozzo G: Possible pathogenetic role of activated platelets in the primary antiphospholipid syndrome involving the central nervous system. Ann N Y Acad Sci. 1997 Aug 14;823:188-200. doi: 10.1111/j.1749-6632.1997.tb48391.x. [PubMed:9292045 ]
Joseph JE, Harrison P, Mackie IJ, Isenberg DA, Machin SJ: Increased circulating platelet-leucocyte complexes and platelet activation in patients with antiphospholipid syndrome, systemic lupus erythematosus and rheumatoid arthritis. Br J Haematol. 2001 Nov;115(2):451-9. doi: 10.1046/j.1365-2141.2001.03101.x. [PubMed:11703349 ]

Showing metabocard for Phosphoadenosine phosphosulfate (MMDBc0029568)

MOL for #<Metabolite:0x0000556b6aba1960>

3D MOL for #<Metabolite:0x0000556b6aba1960>

3D SDF for #<Metabolite:0x0000556b6aba1960>

3D-SDF for #<Metabolite:0x0000556b6aba1960>

PDB for #<Metabolite:0x0000556b6aba1960>

3D PDB for #<Metabolite:0x0000556b6aba1960>

SMILES for #<Metabolite:0x0000556b6aba1960>

INCHI for #<Metabolite:0x0000556b6aba1960>

Structure for #<Metabolite:0x0000556b6aba1960>

3D Structure for #<Metabolite:0x0000556b6aba1960>