MiMeDB: Showing metabocard for N-Acetylhistidine (MMDBc0000479)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:38:42 UTC

Update Date

2024-04-30 19:32:34 UTC

Metabolite ID

MMDBc0000479

Metabolite Identification

Common Name

N-Acetylhistidine

Description

N-Acetyl-L-histidine or N-Acetylhistidine, belongs to the class of organic compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetylhistidine can also be classified as an alpha amino acid or a derivatized alpha amino acid. Technically, N-Acetylhistidine is a biologically available N-terminal capped form of the proteinogenic alpha amino acid L-histidine. N-acetyl amino acids can be produced either via direct synthesis of specific N-acetyltransferases or via the proteolytic degradation of N-acetylated proteins by specific hydrolases. N-terminal acetylation of proteins is a widespread and highly conserved process in eukaryotes that is involved in protection and stability of proteins (PMID: 16465618 ). About 85% of all human proteins and 68% of all yeast proteins are acetylated at their N-terminus (PMID: 21750686 ). Several proteins from prokaryotes and archaea are also modified by N-terminal acetylation. The majority of eukaryotic N-terminal-acetylation reactions occur through N-acetyltransferase enzymes or NAT‚Äôs (PMID: 30054468 ). These enzymes consist of three main oligomeric complexes NatA, NatB, and NatC, which are composed of at least a unique catalytic subunit and one unique ribosomal anchor. The substrate specificities of different NAT enzymes are mainly determined by the identities of the first two N-terminal residues of the target protein. The human NatA complex co-translationally acetylates N-termini that bear a small amino acid (A, S, T, C, and occasionally V and G) (PMID: 30054468 ). NatA also exists in a monomeric state and can post-translationally acetylate acidic N-termini residues (D-, E-). NatB and NatC acetylate N-terminal methionine with further specificity determined by the identity of the second amino acid. N-acetylated amino acids, such as N-acetylhistidine can be released by an N-acylpeptide hydrolase from peptides generated by proteolytic degradation (PMID: 16465618 ). In addition to the NAT enzymes and protein-based acetylation, N-acetylation of free histidine can also occur. In particular, N-Acetylhistidine can be biosynthesized from L-histidine and acetyl-CoA by the enzyme histidine N-acetyltransferase (EC 2.3.1.33). Many N-acetylamino acids are classified as uremic toxins if present in high abundance in the serum or plasma (PMID: 26317986 ; PMID: 20613759 ). Uremic toxins are a diverse group of endogenously produced molecules that, if not properly cleared or eliminated by the kidneys, can cause kidney damage, cardiovascular disease and neurological deficits (PMID: 18287557 ).

Structure

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


  Mrv1652303062020422D          

 14 14  0  0  0  0            999 V2000
10000.673310000.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.958810000.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6733 9999.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.3871 9999.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1029 9999.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3871 9998.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.387110000.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.102910000.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.387110001.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.572510000.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.905110000.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1600 9999.6379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9850 9999.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.239910000.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000479

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)N[C@@H](CC1=CNC=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1

> <INCHI_KEY>
KBOJOGQFRVVWBH-ZETCQYMHSA-N

> <FORMULA>
C8H11N3O3

> <MOLECULAR_WEIGHT>
197.194

> <EXACT_MASS>
197.080041226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.818443361938435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-2.4723116491473176

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.008634104959125

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.525509458774198

> <JCHEM_PKA_STRONGEST_BASIC>
6.5517717993458024

> <JCHEM_POLAR_SURFACE_AREA>
95.08000000000001

> <JCHEM_REFRACTIVITY>
46.9371

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  C   UNK     0    8667.9238667.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.5908668.207   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8667.9238665.898   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8669.2568665.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8670.5928665.898   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8669.2568663.586   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8669.2568668.207   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8670.5928667.437   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8669.2568669.747   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    8664.0028668.361   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    8662.7568667.455   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    8663.2328665.991   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    8664.7728665.991   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8665.2488667.455   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1   14                                                       
CONECT    3    1    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   11   14                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   14   12                                                       
CONECT   14   13   10    2                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

Synonyms

Value	Source
N-Acetyl histidine	ChEBI
N-alpha-L-Histidine	ChEBI
N-Hydroxy-aabp	ChEBI
N-a-L-Histidine	Generator
N-Α-L-histidine	Generator
N-Acetylhistidine, (DL)-isomer	HMDB
N-Acetylhistidine monohydrate	HMDB
(2S)-2-Acetamido-3-(1H-imidazol-5-yl)propanoic acid	HMDB
(2S)-2-Acetamido-3-(1H-imidazol-5-yl)propionic acid	HMDB
(S)-2-Acetamido-3-(1H-imidazol-4-yl)propanoicacid	HMDB
N-Acetyl-L-histidine	HMDB
N-alpha-Acetyl-L-histidine	HMDB
N-Α-acetyl-L-histidine	HMDB
N2-Acetylhistidine	HMDB
Nalpha-acetyl-L-histidine	HMDB
Nalpha-acetylhistidine	HMDB
Nα-acetyl-L-histidine	HMDB
Nα-acetylhistidine	HMDB
alpha-N-Acetyl-L-histidine	HMDB
Α-N-acetyl-L-histidine	HMDB
N-Acetylhistidine	ChEBI

Molecular Formula

C₈H₁₁N₃O₃

Average Mass

197.194

Monoisotopic Mass

197.080041226

IUPAC Name

(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoic acid

Traditional Name

(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@@H](CC1=CNC=N1)C(O)=O

InChI Identifier

InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1

InChI Key

KBOJOGQFRVVWBH-ZETCQYMHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Imidazolyl carboxylic acid derivative
Azole
Imidazole
Heteroaromatic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

L-histidine derivative (CHEBI:16437 )
N-acetyl-L-amino acid (CHEBI:16437 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.09 g/L	ALOGPS
logP	-0.34	ALOGPS
logP	-2.5	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	6.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.08 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	46.94 m³·mol⁻¹	ChemAxon
Polarizability	18.82 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	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 - 20V, Negative	splash10-03di-4900000000-7dfc9fc16ac2951b9502	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-f7a336a0bb3b9bbb97e6	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03di-1900000000-b0d3eefbbb1980071384	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-03di-0900000000-fbdb976de813e485a050	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-001l-9100000000-5a50d7a1e623f2b3ad43	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-03e9-9600000000-c0d983087d2844195748	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0k9t-0900000000-3f38d32bce161a4e5d4c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dr-0900000000-092c7fb7959085278f1c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01qc-9300000000-a303332b1163ebaf0e9c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-38551fb9b9676dd58904	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9800000000-7438d910d167860d7159	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-ef73aa98a219c40481e8	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Feces
Placenta

Tissue Locations

Placenta

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

Not Available

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	Verrucomicrobia	1	Human feces; Human stool; Human ; Human urine	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Bacteroidetes	1	Human feces; Human stool; Human saliva	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Firmicutes	10	Human stool; Human ; Human feces; Human urine; Human sputum	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0032055

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008762

KNApSAcK ID

Not Available

Chemspider ID

68142

KEGG Compound ID

C02997

BioCyc ID

CPD-424

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75619

PDB ID

Not Available

ChEBI ID

16437

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sass JO, Mohr V, Olbrich H, Engelke U, Horvath J, Fliegauf M, Loges NT, Schweitzer-Krantz S, Moebus R, Weiler P, Kispert A, Superti-Furga A, Wevers RA, Omran H: Mutations in ACY1, the gene encoding aminoacylase 1, cause a novel inborn error of metabolism. Am J Hum Genet. 2006 Mar;78(3):401-9. doi: 10.1086/500563. Epub 2006 Jan 18. [PubMed:16465618 ]
Vanholder R, Baurmeister U, Brunet P, Cohen G, Glorieux G, Jankowski J: A bench to bedside view of uremic toxins. J Am Soc Nephrol. 2008 May;19(5):863-70. doi: 10.1681/ASN.2007121377. Epub 2008 Feb 20. [PubMed:18287557 ]
Toyohara T, Akiyama Y, Suzuki T, Takeuchi Y, Mishima E, Tanemoto M, Momose A, Toki N, Sato H, Nakayama M, Hozawa A, Tsuji I, Ito S, Soga T, Abe T: Metabolomic profiling of uremic solutes in CKD patients. Hypertens Res. 2010 Sep;33(9):944-52. doi: 10.1038/hr.2010.113. Epub 2010 Jul 8. [PubMed:20613759 ]
Van Damme P, Hole K, Pimenta-Marques A, Helsens K, Vandekerckhove J, Martinho RG, Gevaert K, Arnesen T: NatF contributes to an evolutionary shift in protein N-terminal acetylation and is important for normal chromosome segregation. PLoS Genet. 2011 Jul;7(7):e1002169. doi: 10.1371/journal.pgen.1002169. Epub 2011 Jul 7. [PubMed:21750686 ]
Tanaka H, Sirich TL, Plummer NS, Weaver DS, Meyer TW: An Enlarged Profile of Uremic Solutes. PLoS One. 2015 Aug 28;10(8):e0135657. doi: 10.1371/journal.pone.0135657. eCollection 2015. [PubMed:26317986 ]
Ree R, Varland S, Arnesen T: Spotlight on protein N-terminal acetylation. Exp Mol Med. 2018 Jul 27;50(7):1-13. doi: 10.1038/s12276-018-0116-z. [PubMed:30054468 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for N-Acetylhistidine (MMDBc0000479)

MOL for #<Metabolite:0x000055c798bf2a88>

3D MOL for #<Metabolite:0x000055c798bf2a88>

3D SDF for #<Metabolite:0x000055c798bf2a88>

3D-SDF for #<Metabolite:0x000055c798bf2a88>

PDB for #<Metabolite:0x000055c798bf2a88>

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INCHI for #<Metabolite:0x000055c798bf2a88>

Structure for #<Metabolite:0x000055c798bf2a88>

3D Structure for #<Metabolite:0x000055c798bf2a88>