MiMeDB: Showing metabocard for NI15501A (MMDBc0012632)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:07:44 UTC

Update Date

2025-10-07 16:06:01 UTC

Metabolite ID

MMDBc0012632

Metabolite Identification

Common Name

NI15501A

Description

NI15501A is a novel anthranilamide derivative, classified within the chemical class of amides. It is derived from a marine fungus, specifically Penicillium sp., which highlights the potential of marine-derived compounds in pharmaceutical research. The unique structure of NI15501A may contribute to its biological activity, making it a subject of interest in the study of marine natural products and their applications in medicine. The exploration of such metabolites is crucial as they can offer insights into new therapeutic agents and mechanisms of action. The discovery of NI15501A underscores the importance of natural products in drug discovery and development, particularly those sourced from diverse ecosystems like marine environments. As research continues, understanding the specific biochemical pathways and potential therapeutic applications of NI15501A could pave the way for innovations in treating various diseases. The characterization of this compound and its derivatives may lead to significant advancements in medicinal chemistry and pharmacology, as evidenced by its identification in the literature (PMID:9630869 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106072D          

 19 19  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  4  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15 10  1  4  0  0  0
 15 12  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
  7 19  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012632

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(N=C(C)O)C(O)=NC1=CC=CC=C1C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O3/c1-7(14-8(2)16)12(18)15-10-6-4-3-5-9(10)11(13)17/h3-7H,1-2H3,(H2,13,17)(H,14,16)(H,15,18)/t7-/m0/s1

> <INCHI_KEY>
TVWVXIWYFXAZHZ-ZETCQYMHSA-N

> <FORMULA>
C12H15N3O3

> <MOLECULAR_WEIGHT>
249.27

> <EXACT_MASS>
249.111341355

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.436665522136156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]propylidene]amino}benzene-1-carboximidic acid

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
-0.6889428023612676

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
5.737047110145186

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9440513396167503

> <JCHEM_PKA_STRONGEST_BASIC>
6.752642953586428

> <JCHEM_POLAR_SURFACE_AREA>
109.26

> <JCHEM_REFRACTIVITY>
79.51020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]propylidene]amino}benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   19  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    1   12   14   19                                             
CONECT    8    2   14   16                                                  
CONECT    9    5   10   11                                                  
CONECT   10    6    9   15                                                  
CONECT   11    9   13   17                                                  
CONECT   12    7   15   18                                                  
CONECT   13   11                                                            
CONECT   14    7    8                                                       
CONECT   15   10   12                                                       
CONECT   16    8                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19    7                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

Synonyms

Not Available

Molecular Formula

C₁₂H₁₅N₃O₃

Average Mass

249.27

Monoisotopic Mass

249.111341355

IUPAC Name

2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]propylidene]amino}benzene-1-carboximidic acid

Traditional Name

2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]propylidene]amino}benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(N=C(C)O)C(O)=NC1=CC=CC=C1C(O)=N

InChI Identifier

InChI=1S/C12H15N3O3/c1-7(14-8(2)16)12(18)15-10-6-4-3-5-9(10)11(13)17/h3-7H,1-2H3,(H2,13,17)(H,14,16)(H,15,18)/t7-/m0/s1

InChI Key

TVWVXIWYFXAZHZ-ZETCQYMHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Benzamide
Anilide
N-arylamide
Benzoyl
Acetamide
Vinylogous amide
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	0.73	ALOGPS
logP	-0.69	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	6.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	109.26 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	79.51 m³·mol⁻¹	ChemAxon
Polarizability	25.44 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

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	151.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	96.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	266.9
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	292.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	235.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	215.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1080.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	105.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	343.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	163.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	159.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	158.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	82.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	110.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	381.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	54.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	209.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	826.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	613.7

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	NI15501A_TMS_1	CC(=N[C@@H](C)C(O)=NC1=CC=CC=C1C(=N)O)O[Si](C)(C)C	standard non polar	2025-10-23	1897.73
Gas Chromatography	NI15501A_TMS_2	CC(O)=N[C@@H](C)C(=NC1=CC=CC=C1C(=N)O)O[Si](C)(C)C	standard non polar	2025-10-23	1463.7
Gas Chromatography	NI15501A_TMS_3	CC(O)=N[C@@H](C)C(O)=NC1=CC=CC=C1C(=N)O[Si](C)(C)C	standard non polar	2025-10-23	1498.26
Gas Chromatography	NI15501A_TMS_4	CC(O)=N[C@@H](C)C(O)=NC1=CC=CC=C1C(O)=N[Si](C)(C)C	standard non polar	2025-10-23	2167.05
Gas Chromatography	NI15501A_TMS_5	CC(=N[C@@H](C)C(=NC1=CC=CC=C1C(=N)O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1925.49
Gas Chromatography	NI15501A_TMS_6	CC(=N[C@@H](C)C(O)=NC1=CC=CC=C1C(=N)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1404.69
Gas Chromatography	NI15501A_TMS_7	CC(=N[C@@H](C)C(O)=NC1=CC=CC=C1C(O)=N[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2009.0
Gas Chromatography	NI15501A_TMS_8	CC(O)=N[C@@H](C)C(=NC1=CC=CC=C1C(=N)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1929.37
Gas Chromatography	NI15501A_TMS_9	CC(O)=N[C@@H](C)C(=NC1=CC=CC=C1C(O)=N[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2677.31
Gas Chromatography	NI15501A_TMS_10	CC(O)=N[C@@H](C)C(O)=NC1=CC=CC=C1C(=N[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1070.25
Gas Chromatography	NI15501A_TMS_11	CC(=N[C@@H](C)C(=NC1=CC=CC=C1C(=N)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2039.16
Gas Chromatography	NI15501A_TMS_12	CC(=N[C@@H](C)C(=NC1=CC=CC=C1C(O)=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2086.08
Gas Chromatography	NI15501A_TMS_13	CC(=N[C@@H](C)C(O)=NC1=CC=CC=C1C(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2318.4
Gas Chromatography	NI15501A_TMS_14	CC(O)=N[C@@H](C)C(=NC1=CC=CC=C1C(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1437.52
Gas Chromatography	NI15501A_TMS_15	CC(=N[C@@H](C)C(=NC1=CC=CC=C1C(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1747.93
Gas Chromatography	NI15501A_TMS_1	CC(=N[C@@H](C)C(O)=NC1=CC=CC=C1C(=N)O)O[Si](C)(C)C	standard polar	2025-10-23	2351.28
Gas Chromatography	NI15501A_TMS_2	CC(O)=N[C@@H](C)C(=NC1=CC=CC=C1C(=N)O)O[Si](C)(C)C	standard polar	2025-10-23	1356.92
Gas Chromatography	NI15501A_TMS_3	CC(O)=N[C@@H](C)C(O)=NC1=CC=CC=C1C(=N)O[Si](C)(C)C	standard polar	2025-10-23	2209.94
Gas Chromatography	NI15501A_TMS_4	CC(O)=N[C@@H](C)C(O)=NC1=CC=CC=C1C(O)=N[Si](C)(C)C	standard polar	2025-10-23	2392.82
Gas Chromatography	NI15501A_TMS_5	CC(=N[C@@H](C)C(=NC1=CC=CC=C1C(=N)O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2142.52
Gas Chromatography	NI15501A_TMS_6	CC(=N[C@@H](C)C(O)=NC1=CC=CC=C1C(=N)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2163.65
Gas Chromatography	NI15501A_TMS_7	CC(=N[C@@H](C)C(O)=NC1=CC=CC=C1C(O)=N[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2688.83
Gas Chromatography	NI15501A_TMS_8	CC(O)=N[C@@H](C)C(=NC1=CC=CC=C1C(=N)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2284.71
Gas Chromatography	NI15501A_TMS_9	CC(O)=N[C@@H](C)C(=NC1=CC=CC=C1C(O)=N[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2519.59
Gas Chromatography	NI15501A_TMS_10	CC(O)=N[C@@H](C)C(O)=NC1=CC=CC=C1C(=N[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2267.74
Gas Chromatography	NI15501A_TMS_11	CC(=N[C@@H](C)C(=NC1=CC=CC=C1C(=N)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1708.72
Gas Chromatography	NI15501A_TMS_12	CC(=N[C@@H](C)C(=NC1=CC=CC=C1C(O)=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2645.02
Gas Chromatography	NI15501A_TMS_13	CC(=N[C@@H](C)C(O)=NC1=CC=CC=C1C(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1877.77
Gas Chromatography	NI15501A_TMS_14	CC(O)=N[C@@H](C)C(=NC1=CC=CC=C1C(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1503.69
Gas Chromatography	NI15501A_TMS_15	CC(=N[C@@H](C)C(=NC1=CC=CC=C1C(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2397.55

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8013537

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9837817

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for NI15501A (MMDBc0012632)

MOL for #<Metabolite:0x00007fc9286277a0>

3D MOL for #<Metabolite:0x00007fc9286277a0>

3D SDF for #<Metabolite:0x00007fc9286277a0>

3D-SDF for #<Metabolite:0x00007fc9286277a0>

PDB for #<Metabolite:0x00007fc9286277a0>

3D PDB for #<Metabolite:0x00007fc9286277a0>

SMILES for #<Metabolite:0x00007fc9286277a0>

INCHI for #<Metabolite:0x00007fc9286277a0>

Structure for #<Metabolite:0x00007fc9286277a0>

3D Structure for #<Metabolite:0x00007fc9286277a0>