MiMeDB: Showing metabocard for Suberic acid (MMDBc0000556)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:40:27 UTC

Update Date

2024-10-07 04:54:43 UTC

Metabolite ID

MMDBc0000556

Metabolite Identification

Common Name

Suberic acid

Description

Suberic acid, also octanedioic acid, is a dicarboxylic acid, with formula C6H12(COOH)2. It is present in the urine of patients with fatty acid oxidation disorders (PMID 10404733 ). A metabolic breakdown product derived from oleic acid. Elevated levels of this unstaruated dicarboxylic acid are found in individuals with medium-chain acyl-CoA dehydrogenase deficiency (MCAD). Suberic acid is also found to be associated with carnitine-acylcarnitine translocase deficiency, malonyl-Coa decarboxylase deficiency, which are also inborn errors of metabolism.

Structure

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

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Suberylglycine.mol                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2    9   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11   12                                                  
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

Synonyms

Value	Source
1,6-Dicarboxyhexane	ChEBI
1,6-Hexanedicarboxylic acid	ChEBI
1,8-Octanedioic acid	ChEBI
Cork acid	ChEBI
Hexamethylenedicarboxylic acid	ChEBI
Korksaeure	ChEBI
Octane-1,8-dioic acid	ChEBI
Octanedioic acid	ChEBI
Oktandisaeure	ChEBI
Suberinsaeure	ChEBI
1,6-Hexanedicarboxylate	Generator
1,8-Octanedioate	Generator
Hexamethylenedicarboxylate	Generator
Octane-1,8-dioate	Generator
Octanedioate	Generator
Suberate	Generator
Suberic acid, manganese (+2) (1:1) salt	HMDB
Suberic acid, disodium salt	HMDB
Suberic acid, cadmium (1:1) salt	HMDB
Suberic acid, monosodium salt	HMDB
Suberic acid, dipotassium salt	HMDB
Suberic acid	MeSH

Molecular Formula

C₈H₁₄O₄

Average Mass

174.1944

Monoisotopic Mass

174.089208936

IUPAC Name

octanedioic acid

Traditional Name

suberic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCC(O)=O

InChI Identifier

InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

InChI Key

TYFQFVWCELRYAO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha,omega-dicarboxylic acid (CHEBI:9300 )
Dicarboxylic acids (C08278 )
Dicarboxylic acids (LMFA01170001 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.8 g/L	ALOGPS
logP	1	ALOGPS
logP	1.38	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	4.15	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	7	ChemAxon
Refractivity	41.94 m³·mol⁻¹	ChemAxon
Polarizability	18.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Feces
Prostate
Urine

Tissue Locations

Prostate

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0038949	Suberic acid	N-Octanedioyl-4R-hydroxysphinganine	Alkaline ceramidase YPC1	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Anorexia nervosa	Slight Increase	Association	Human Urine	HMDB	10197568
Carnitine-acylcarnitine translocase deficiency		Association	Human Urine	HMDB	1598097
Carnitine-acylcarnitine translocase deficiency	Increased	Association	Human Urine	HMDB	7472823
Malonyl-coa decarboxylase deficiency	Increased	Association	Human Urine	HMDB	3709568
Medium chain acyl-coa dehydrogenase deficiency	Increased	Association	Human Urine	HMDB	2380628
Medium chain acyl-coa dehydrogenase deficiency	Increased	Association	Human Urine	HMDB	6616873
Medium chain acyl-coa dehydrogenase deficiency		Association	Human Urine	HMDB	6434845
Eosinophilic esophagitis	Slight Decrease	Association	Human Urine	HMDB	Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Eosinophilic esophagitis		Association	Human Urine	HMDB	Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Verrucomicrobia	1	Human feces; Human stool; Human ; Human urine	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria/Eubacteria	Bacteroidetes	3	Human appendix biopsy; Human feces; Human stool; Human	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria/Eubacteria	Firmicutes	5	Human stool; Human ; Human feces; Human urine; Human sputum	Indirect association between microbiota composition and metabolites measured in host biospecimen
Archaea	Euryarchaeota	1	Human feces; Human	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria/Eubacteria	Actinobacteria	1	Human ; Human feces; Human sputum; Human saliva; Human supragingival plaque; Human subgingival plaque	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Urine	Detected and Quantified	24				umol/mmol creatinine	Infant (0-1 year old)	Male	3-Hydroxy-3-Methylglutaryl-CoA Synthase Deficiency	HMDB	29030856
Human Blood	Detected and Quantified			0.22	17.8	uM	Infant (0-1 year old)	Female	3-Hydroxydicarboxylic aciduria	HMDB	2308028
Human Urine	Detected and Quantified	9.5	3.9			umol/mmol creatinine	Adolescent (13-18 years old)	Female	Anorexia nervosa	HMDB	10197568
Human Urine	Detected and Quantified	74				umol/mmol creatinine	Newborn (0-30 days old)	Not Specified	Carnitine-acylcarnitine translocase deficiency	HMDB	1598097
Human Urine	Detected and Quantified			28	116	umol/mmol creatinine	Newborn (0-30 days old)	Both	Carnitine-acylcarnitine translocase deficiency	HMDB	7472823
Human Urine	Detected and Quantified	54				umol/mmol creatinine	Infant (0-1 year old)	Male	Malonyl-Coa decarboxylase deficiency	HMDB	3709568
Human Urine	Detected and Quantified	22.717				umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Medium Chain Acyl-CoA Dehydrogenase Deficiency	HMDB	2380628
Human Urine	Detected and Quantified	25.962				umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Medium Chain Acyl-CoA Dehydrogenase Deficiency	HMDB	2380628
Human Urine	Detected and Quantified	57.116				umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Medium Chain Acyl-CoA Dehydrogenase Deficiency	HMDB	2380628
Human Urine	Detected and Quantified	202.502				umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Medium Chain Acyl-CoA Dehydrogenase Deficiency	HMDB	2380628
Human Urine	Detected and Quantified	721.089				umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Medium Chain Acyl-CoA Dehydrogenase Deficiency	HMDB	2380628
Human Urine	Detected and Quantified			12	322	umol/mmol creatinine	Children (1 - 13 years old)	Both	Medium Chain Acyl-CoA Dehydrogenase Deficiency	HMDB	6616873
Human Urine	Detected and Quantified			80.386	290.677	umol/mmol creatinine	Children (1-13 years old)	Not Specified	Medium Chain Acyl-CoA Dehydrogenase Deficiency	HMDB	6434845
Human Urine	Detected and Quantified			1	6	umol/mmol creatinine	Children (1 - 13 years old)	Both	Normal	HMDB	6616873
Human Urine	Detected and Quantified	<8				umol/mmol creatinine	Not Specified	Not Specified	Normal	HMDB	29030856
Human Urine	Detected and Quantified			0	0.6	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	15992788
Human Blood	Detected and Quantified	0.14		0.11	0.15	uM	Infant (0-1 year old)	Not Specified	Normal	HMDB	2308028
Human Urine	Detected and Quantified			0.44	0.76	umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	27012787
Human Urine	Detected and Quantified			0.47	1.1	umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	27012787
Human Urine	Detected and Quantified	0.5		0.0	2.9	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	2702744
Human Urine	Detected and Quantified			0.6	3.0	umol/mmol creatinine	Infant (0-1 year old)	Female	Normal	HMDB	31963255
Human Urine	Detected and Quantified			0.6	6.2	umol/mmol creatinine	Infant (0-1 year old)	Female	Normal	HMDB	31963255
Human Urine	Detected and Quantified	1.2		0.5	1.9	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected and Quantified	1.298	1.947			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	2380628
Human Urine	Detected and Quantified	1.325	0.885			umol/mmol creatinine	Adult (>18 years old)	Both		HMDB	9439441
Human Urine	Detected and Quantified	1.6		0.5	6.9	umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	8087979
Human Urine	Detected and Quantified	1.6		0.9	2.4	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected and Quantified	1.7		0.9	4.9	umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	8087979
Human Cerebrospinal fluid (csf)	Detected and Quantified	1.7	1.7			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	8412012
Human Urine	Detected and Quantified	1.8		0.6	7.0	umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	8087979
Human Urine	Detected and Quantified			1.8	5.0	umol/mmol creatinine	Infant (0-1 year old)	Male	Normal	HMDB	31963255
Human Urine	Detected and Quantified	1.947	3.894			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	2380628
Human Urine	Detected and Quantified	1.947	3.894			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	2380628
Human Urine	Detected and Quantified	13.630	7.789			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	2380628
Human Urine	Detected and Quantified	16.85	2.73			umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	10731506
Human Urine	Detected and Quantified	2.00	1.3			umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	2380628
Human Urine	Detected and Quantified			2.9	11.5	umol/mmol creatinine	Infant (0-1 year old)	Male	Normal	HMDB	31963255
Human Urine	Detected and Quantified	20.120	9.0866			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	2380628
Human Feces	Detected and Quantified	23.307	19.00176			nmol/g wet feces	Not Specified	Not Specified	Normal	HMDB	19573517
Human Blood	Detected and Quantified	3.6		0.0	10.0	uM	Adult (>18 years old)	Both	Normal	HMDB	8412012
Human Urine	Detected and Quantified	4.34	5.99			umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	2026685
Human Urine	Detected and Quantified	54.520	44.135			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	2380628
Human Urine	Detected and Quantified	6.6	5.5			umol/mmol creatinine	Adolescent (13-18 years old)	Female	Normal	HMDB	10197568
Human Urine	Detected and Quantified	6.7		6.3	10.6	umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	8087979
Human Urine	Detected and Quantified	7.0		3.4	14.0	umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	8087979
Human Urine	Detected and Quantified	14.956	18.528			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	3.281	2.82			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	10.317	3.66			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	6.158	5.683			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	<13				umol/mmol creatinine	Children (1 - 18 years old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Urine	Detected and Quantified	9.0		4.0	20.0	umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Prostate	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	21389975
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	9439441
Human Feces	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	19573517
Human Feces	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	20669995
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	22024767
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620
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	Normal	HMDB	29808030
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0000893

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

Suberic_acid

METLIN ID

4243

PubChem Compound

10457

PDB ID

Not Available

ChEBI ID

9300

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Truscott RJ, Hick L, Pullin C, Halpern B, Wilcken B, Griffiths H, Silink M, Kilham H, Grunseit F: Dicarboxylic aciduria: the response to fasting. Clin Chim Acta. 1979 May 16;94(1):31-9. doi: 10.1016/0009-8981(79)90183-9. [PubMed:455718 ]
Shoemaker JD, Elliott WH: Automated screening of urine samples for carbohydrates, organic and amino acids after treatment with urease. J Chromatogr. 1991 Jan 2;562(1-2):125-38. doi: 10.1016/0378-4347(91)80571-s. [PubMed:2026685 ]
Jakobs C, Sweetman L, Wadman SK, Duran M, Saudubray JM, Nyhan WL: Prenatal diagnosis of glutaric aciduria type II by direct chemical analysis of dicarboxylic acids in amniotic fluid. Eur J Pediatr. 1984 Jan;141(3):153-7. doi: 10.1007/BF00443213. [PubMed:6698061 ]
Hayakawa S: Microbial transformation of bile acids. A unified scheme for bile acid degradation, and hydroxylation of bile acids. Z Allg Mikrobiol. 1982;22(5):309-26. doi: 10.1002/jobm.3630220505. [PubMed:7123999 ]
Manjula BN, Roy RP, Smith PK, Acharya AS: Bissulfosuccinimidyl esters of aliphatic dicarboxylic acids: a new class of 'affinity directed' beta beta crosslinkers of HbA. Artif Cells Blood Substit Immobil Biotechnol. 1994;22(3):747-52. doi: 10.3109/10731199409117907. [PubMed:7994397 ]
Yoshioka K, Shimojo N, Nakanishi T, Naka K, Okuda K: Measurements of urinary adipic acid and suberic acid using high-performance liquid chromatography. J Chromatogr B Biomed Appl. 1994 May 13;655(2):189-93. doi: 10.1016/0378-4347(94)80022-7. [PubMed:8081464 ]
Guneral F, Bachmann C: Age-related reference values for urinary organic acids in a healthy Turkish pediatric population. Clin Chem. 1994 Jun;40(6):862-6. [PubMed:8087979 ]
Hoffmann GF, Meier-Augenstein W, Stockler S, Surtees R, Rating D, Nyhan WL: Physiology and pathophysiology of organic acids in cerebrospinal fluid. J Inherit Metab Dis. 1993;16(4):648-69. doi: 10.1007/BF00711898. [PubMed:8412012 ]
Hagen T, Korson MS, Sakamoto M, Evans JE: A GC/MS/MS screening method for multiple organic acidemias from urine specimens. Clin Chim Acta. 1999 May;283(1-2):77-88. doi: 10.1016/s0009-8981(99)00037-6. [PubMed:10404733 ]
Ishiguro Y, Kajita M, Aoshima T, Watanabe K, Kimura M, Yamaguchi S: The first case of 4-hydroxybutyric aciduria in Japan. Brain Dev. 2001 Mar;23(2):128-30. doi: 10.1016/s0387-7604(01)00181-4. [PubMed:11248463 ]
Liang Y, Liu L, Wei H, Luo XP, Wang MT: [Late-onset riboflavin-responsive multiple acyl-CoA dehydrogenase deficiency (glutaric aciduria type II)]. Zhonghua Er Ke Za Zhi. 2003 Dec;41(12):916-20. [PubMed:14723814 ]
Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]

Showing metabocard for Suberic acid (MMDBc0000556)

MOL for #<Metabolite:0x00007f9201701b98>

3D MOL for #<Metabolite:0x00007f9201701b98>

3D SDF for #<Metabolite:0x00007f9201701b98>

3D-SDF for #<Metabolite:0x00007f9201701b98>

PDB for #<Metabolite:0x00007f9201701b98>

3D PDB for #<Metabolite:0x00007f9201701b98>

SMILES for #<Metabolite:0x00007f9201701b98>

INCHI for #<Metabolite:0x00007f9201701b98>

Structure for #<Metabolite:0x00007f9201701b98>

3D Structure for #<Metabolite:0x00007f9201701b98>