MiMeDB: Showing metabocard for L-Sorbose (MMDBc0000184)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:38:57 UTC

Update Date

2024-04-30 19:31:23 UTC

Metabolite ID

MMDBc0000184

Metabolite Identification

Common Name

L-Sorbose

Description

L-Sorbose (CAS: 87-79-6) is a ketose belonging to the group of sugars known as monosaccharides. The commercial production of vitamin C (ascorbic acid) often begins with sorbose. Sorbose has been found to be a metabolites of Ketogulonicigenium (PMID: 15785002 ).

Structure

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

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      28.955 -12.604   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      27.554 -13.696   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.061 -13.007   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      27.415 -11.449   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.727 -12.237   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      23.393 -13.007   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.393 -14.547   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      22.060 -15.317   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      24.727 -15.317   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      24.727 -16.857   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      26.061 -14.547   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      27.394 -15.317   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   11                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    3    9   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Synonyms

Value	Source
alpha-L-Sorbopyranose	HMDB
Hex-2-ulose	HMDB
L(-) Sorbose for biochemistry	HMDB
L(-)-Sorbose	HMDB
L-(-)-Sorbose	HMDB
L-(-)-Sorbose 99%	HMDB
L-1,3,4,5,6-Pentahydroxyhexan-2-one	HMDB
L-Sorbinose	HMDB
L-Xylo-2-hexulose	HMDB
L-Xylo-hexulose	HMDB
Sorbin	HMDB
Sorbinose	HMDB
Sorbose	HMDB
Xylo-hexulose	HMDB
alpha-L-Xylo-hexopyranos-2-ulose	HMDB
Α-L-xylo-hexopyranos-2-ulose	HMDB
Α-L-sorbopyranose	HMDB
a-L-Sorbopyranose	HMDB

Molecular Formula

C₆H₁₂O₆

Average Mass

180.1559

Monoisotopic Mass

180.063388116

IUPAC Name

(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

Traditional Name

α-L-sorbopyranose

CAS Registry Number

470-15-5

SMILES

OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1

InChI Key

LKDRXBCSQODPBY-BGPJRJDNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Oxane
Monosaccharide
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

L-sorbopyranose (CHEBI:10295 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1190 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-2.8	ChemAxon
logS	0.82	ALOGPS
pKa (Strongest Acidic)	10.29	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	36.36 m³·mol⁻¹	ChemAxon
Polarizability	16.05 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-9700000000-3e5e0a3aa6c676c97701	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-004i-8422790000-fda815da7846441c6ea7	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0002-0900000000-ad56c2283c4948268668	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00ri-9600000000-f53f9ae5db12b8c07611	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0079-9200000000-c3dabd4edd0fd062cfd4	2012-07-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0900000000-014681a0ceccca243630	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-2900000000-fdd4f1c2b01b7cd4a621	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0c30-9200000000-a3afc1e71049f23145b0	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fu-9700000000-86b1b9f75df959e2158f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-024i-9800000000-1acd95dd1e6f8744308f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-545f59c3707e4298b57c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01pk-0900000000-d9de28ed437f1079125e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-9700000000-21b6c695fb9bdd5ae08d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9000000000-7c49e3a2d60cfed68a76	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-6900000000-def874fe6470032fdd27	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-9100000000-b495c0f16251b5ee98e1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-d526231c78d5ea2b9be5	2021-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Adipose Tissue
Blood
Feces
Fibroblasts
Intestine
Kidney
Neuron
Pancreas
Placenta
Platelet
Prostate
Skeletal Muscle
Sweat
Testis
Urine

Tissue Locations

Adipose Tissue
Fibroblasts
Intestine
Kidney
Neuron
Pancreas
Placenta
Platelet
Prostate
Skeletal Muscle
Testis

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192160	Sorbitol dehydrogenase	Unknown	Q00796	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0003982	Mannitol	Hydrogen Ion	Not Available	L-Iditol 2-Dehydrogenase	VMH	6870831
MMDBr0024790	L-Sorbose	1-dehydro-L-sorbose	L-sorbose 1-dehydrogenase	Dehydrogenation	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Prostate cancer		Association	Human Urine	HMDB	19212411

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	13	Human ; Human feces; Human stool	Microbial culture
Bacteria	Proteobacteria	3	Human ; Human sputum; Human subgingival plaque; Human feces	Microbial culture
Bacteria	Bacteroidetes	2	Human stool; Human feces	Microbial culture
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Microbial culture; Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected and Quantified	0.5	0	1	umol/mmol creatinine	Adult (>18 years old)	Both	Prostate Cancer	HMDB	19212411
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Colorectal cancer	HMDB	25037050
Human Sweat	Detected but not Quantified					Adult	Both	Normal	HMDB	26755145
Human Urine	Detected but not Quantified					Adult (>18 years old)	Both	Bladder cancer	HMDB	28157703
Human Urine	Detected and Quantified	0.5	0.0	1.0	umol/mmol creatinine	Adult (>18 years old)	Both	Prostate Cancer	HMDB	19212411
Human Adipose tissue	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Fibroblasts	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Intestine	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Kidney	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Neuron	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Pancreas	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Platelet	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Prostate	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Skeletal muscle	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Testis	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Sweat	Detected but not Quantified					Adult	Both	Normal	HMDB	26755145
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Blood	Detected but not Quantified								HMDB

External Links

HMDB ID

HMDB0001266

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

ChEBI ID

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Gross KC, Houghton MP, Senterfit LB: Presumptive speciation of Streptococcus bovis and other group D streptococci from human sources by using arginine and pyruvate tests. J Clin Microbiol. 1975 Jan;1(1):54-60. doi: 10.1128/jcm.1.1.54-60.1975. [PubMed:1176592 ]
Wang C, So SY, Wong KK, So WW, Chan SY: Chronic sinopulmonary disease in Chinese patients with obstructive azoospermia. J Androl. 1987 Jul-Aug;8(4):225-9. doi: 10.1002/j.1939-4640.1987.tb03310.x. [PubMed:3624059 ]
Blakemore SJ, Aledo JC, James J, Campbell FC, Lucocq JM, Hundal HS: The GLUT5 hexose transporter is also localized to the basolateral membrane of the human jejunum. Biochem J. 1995 Jul 1;309 ( Pt 1):7-12. doi: 10.1042/bj3090007. [PubMed:7619085 ]
Nakamura J, Koh N, Sakakibara F, Hamada Y, Wakao T, Sasaki H, Mori K, Nakashima E, Naruse K, Hotta N: Diabetic neuropathy in sucrose-fed Otsuka Long-Evans Tokushima fatty rats: effect of an aldose reductase inhibitor, TAT. Life Sci. 1997;60(21):1847-57. doi: 10.1016/s0024-3205(97)00145-8. [PubMed:9154994 ]
Abou El Fadil-Nicol F, Berger F, Descroix-Vagne M, Pansu D: Presence of sorbin in human digestive tract and endocrine digestive tumours. Gut. 2000 Feb;46(2):182-90. doi: 10.1136/gut.46.2.182. [PubMed:10644311 ]
Fukasawa M, Takayama E, Shinomiya N, Okumura A, Rokutanda M, Yamamoto N, Sakakibara R: Identification of the promoter region of human placental 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase gene. Biochem Biophys Res Commun. 2000 Jan 27;267(3):703-8. doi: 10.1006/bbrc.1999.2022. [PubMed:10673355 ]
Roy S, Banerjee A, Pandey HC, Singh G, Kumari GL: Application of seminal germ cell morphology and semen biochemistry in the diagnosis and management of azoospermic subjects. Asian J Androl. 2001 Mar;3(1):55-62. [PubMed:11250795 ]
Kossi J, Peltonen J, Uotila P, Laato M: Differential effects of hexoses and sucrose, and platelet-derived growth factor isoforms on cyclooxygenase-1 and -2 mRNA expression in keloid, hypertrophic scar and granulation tissue fibroblasts. Arch Dermatol Res. 2001 Mar;293(3):126-32. doi: 10.1007/s004030000197. [PubMed:11357226 ]
Gryz EA, Galicka-Latala D, Szczudlik A, Sieradzki J: [Etiopathogenesis of diabetic neuropathy]. Przegl Lek. 2000;57(12):727-31. [PubMed:11398597 ]
Ludwig M, Vidal A, Diemer T, Pabst W, Failing K, Weidner W: Seminal secretory capacity of the male accessory sex glands in chronic pelvic pain syndrome (CPPS)/chronic prostatitis with special focus on the new prostatitis classification. Eur Urol. 2002 Jul;42(1):24-8. doi: 10.1016/s0302-2838(02)00224-5. [PubMed:12121725 ]
Lee YH, Li Y, Uyeda K, Hasemann CA: Tissue-specific structure/function differentiation of the liver isoform of 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase. J Biol Chem. 2003 Jan 3;278(1):523-30. doi: 10.1074/jbc.M209105200. Epub 2002 Oct 11. [PubMed:12379646 ]
Atsumi T, Chesney J, Metz C, Leng L, Donnelly S, Makita Z, Mitchell R, Bucala R: High expression of inducible 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase (iPFK-2; PFKFB3) in human cancers. Cancer Res. 2002 Oct 15;62(20):5881-7. [PubMed:12384552 ]
Wu LY, Juan CC, Hwang LS, Hsu YP, Ho PH, Ho LT: Green tea supplementation ameliorates insulin resistance and increases glucose transporter IV content in a fructose-fed rat model. Eur J Nutr. 2004 Apr;43(2):116-24. doi: 10.1007/s00394-004-0450-x. Epub 2004 Jan 6. [PubMed:15083319 ]
Minchenko O, Opentanova I, Minchenko D, Ogura T, Esumi H: Hypoxia induces transcription of 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-4 gene via hypoxia-inducible factor-1alpha activation. FEBS Lett. 2004 Oct 8;576(1-2):14-20. doi: 10.1016/j.febslet.2004.08.053. [PubMed:15474002 ]
Fukasawa M, Tsuchiya T, Takayama E, Shinomiya N, Uyeda K, Sakakibara R, Seki S: Identification and characterization of the hypoxia-responsive element of the human placental 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase gene. J Biochem. 2004 Sep;136(3):273-7. doi: 10.1093/jb/mvh137. [PubMed:15598882 ]
Massucco P, Mattiello L, Russo I, Traversa M, Doronzo G, Anfossi G, Trovati M: High glucose rapidly activates the nitric oxide/cyclic nucleotide pathway in human platelets via an osmotic mechanism. Thromb Haemost. 2005 Mar;93(3):517-26. doi: 10.1160/TH04-06-0375. [PubMed:15735804 ]
Sugisawa T, Miyazaki T, Hoshino T: Microbial production of L-ascorbic acid from D-sorbitol, L-sorbose, L-gulose, and L-sorbosone by Ketogulonicigenium vulgare DSM 4025. Biosci Biotechnol Biochem. 2005 Mar;69(3):659-62. doi: 10.1271/bbb.69.659. [PubMed:15785002 ]
Yanez AJ, Bertinat R, Spichiger C, Carcamo JG, de Los Angeles Garcia M, Concha II, Nualart F, Slebe JC: Novel expression of liver FBPase in Langerhans islets of human and rat pancreas. J Cell Physiol. 2005 Oct;205(1):19-24. doi: 10.1002/jcp.20407. [PubMed:15965961 ]
Faeh D, Minehira K, Schwarz JM, Periasamy R, Park S, Tappy L: Effect of fructose overfeeding and fish oil administration on hepatic de novo lipogenesis and insulin sensitivity in healthy men. Diabetes. 2005 Jul;54(7):1907-13. doi: 10.2337/diabetes.54.7.1907. [PubMed:15983189 ]
Andrade-Rocha FT: Physical analysis of ejaculate to evaluate the secretory activity of the seminal vesicles and prostate. Clin Chem Lab Med. 2005;43(11):1203-10. doi: 10.1515/CCLM.2005.208. [PubMed:16232086 ]
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Showing metabocard for L-Sorbose (MMDBc0000184)

MOL for #<Metabolite:0x00007fe2a42536c0>

3D MOL for #<Metabolite:0x00007fe2a42536c0>

3D SDF for #<Metabolite:0x00007fe2a42536c0>

3D-SDF for #<Metabolite:0x00007fe2a42536c0>

PDB for #<Metabolite:0x00007fe2a42536c0>

3D PDB for #<Metabolite:0x00007fe2a42536c0>

SMILES for #<Metabolite:0x00007fe2a42536c0>

INCHI for #<Metabolite:0x00007fe2a42536c0>

Structure for #<Metabolite:0x00007fe2a42536c0>

3D Structure for #<Metabolite:0x00007fe2a42536c0>