MiMeDB: Showing metabocard for LysoPE(12:0/0:0) (MMDBc0060347)

Microbial

Human

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2023-02-09 19:27:00 UTC

Update Date

2025-10-07 20:15:04 UTC

Metabolite ID

MMDBc0060347

Metabolite Identification

Common Name

LysoPE(12:0/0:0)

Description

LysoPE(12:0/0:0) is a lysophosphatidylethanolamine or lysophospholipid. The term 'lysophospholipid' (LPL) refers to any phospholipid missing one of its two O-acyl chains. Thus, LPLs have a free alcohol in either the sn-1 or sn-2 position. The prefix 'lyso-' comes from the fact that lysophospholipids were originally found to be hemolytic; however, it now refers generally to phospholipids missing an acyl chain. LPLs are usually produced via phospholipase A activity on phospholipids, though they may also arise by acylation or phosphorylation processes. Some LPLs serve signaling roles. Lysophosphatidylethanolamines occur widely across organisms.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10181208532D          

 26 25  0  0  1  0            999 V2000
    1.7092    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    4.2868    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END


  Mrv0541 10181208532D          

 26 25  0  0  1  0            999 V2000
    1.7092    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    4.2868    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0060347

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C17H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-17(20)23-14-16(19)15-25-26(21,22)24-13-12-18/h16,19H,2-15,18H2,1H3,(H,21,22)/t16-/m1/s1

> <INCHI_KEY>
IZDRGPDUDLWAGR-MRXNPFEDSA-N

> <FORMULA>
C17H36NO7P

> <MOLECULAR_WEIGHT>
397.444

> <EXACT_MASS>
397.222939023

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.39010761782851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(dodecanoyloxy)-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.7515867664756657

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705215902849

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474262

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
99.0085

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(dodecanoyloxy)-2-hydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-OCT-12         0                                  
HETATM    1  N   UNK     0       3.191   8.002   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.524   7.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.858   8.002   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.192   7.232   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       8.525   8.002   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       9.295   6.668   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.755   9.336   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.859   8.772   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.527   6.462   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.531   8.772   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.526  10.312   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   10                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

Synonyms

Value	Source
Monolauroylphosphatidylethanolamine	MeSH
C12-LPE	MeSH
LysoLPE	MeSH
Lysolauroylphosphatidylethanolamine	MeSH
1-Dodecanoyl-sn-glycerophosphoethanolamine	MeSH

Molecular Formula

C₁₇H₃₆NO₇P

Average Mass

397.444

Monoisotopic Mass

397.222939023

IUPAC Name

(2-aminoethoxy)[(2R)-3-(dodecanoyloxy)-2-hydroxypropoxy]phosphinic acid

Traditional Name

2-aminoethoxy(2R)-3-(dodecanoyloxy)-2-hydroxypropoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN

InChI Identifier

InChI=1S/C17H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-17(20)23-14-16(19)15-25-26(21,22)24-13-12-18/h16,19H,2-15,18H2,1H3,(H,21,22)/t16-/m1/s1

InChI Key

IZDRGPDUDLWAGR-MRXNPFEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphoethanolamines. These are glycerophoethanolamines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphoethanolamine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

1-acyl-sn-glycero-3-phosphoethanolamines

Alternative Parents

Substituents

1-monoacyl-sn-glycero-3-phosphoethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Organooxygen compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Monoacylglycerophosphoethanolamines (LMGP02050005 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	2.01	ALOGPS
logP	1.75	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.31 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	99.01 m³·mol⁻¹	ChemAxon
Polarizability	43.39 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9312000000-fcf3c1d179b971a0e6b3	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9310000000-b6bf0973cfb97abfb2f6	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-7151b09d596786b70940	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1904000000-e8b7f0b5e894155b4f6e	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0032-4900000000-3c72d431b529a2fc8131	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-9200000000-434fe1fb8b2e584379f0	2019-02-23	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

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
MMDBr0038346	PE(12:0/10:0)	Capric acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038347	PE(12:0/12:0)	Dodecanoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038348	PE(12:0/14:0)	LysoPE(12:0/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038349	PE(12:0/15:0)	LysoPE(12:0/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038350	PE(12:0/16:0)	LysoPE(12:0/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038351	PE(12:0/16:1(9Z))	(9Z)-hexadecenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038352	PE(12:0/17:0cycw7c)	8‐(2‐Hexylcyclopropyl)octanoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038353	PE(12:0/18:0)	LysoPE(12:0/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038354	PE(12:0/18:1(11Z))	11Z-Octadecenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038355	PE(12:0/19:1(12Z))	12Z-Nonadecenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038356	PE(12:0/19:0cycw8c)	10‐(2‐Hexylcyclopropyl)decanoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038414	PE(12:0/10:0(3-OH))	(R)-3-Hydroxydecanoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038415	PE(12:0/12:0(3-OH))	3-Hydroxydodecanoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038416	PE(12:0/14:0(3-OH))	(R)-3-Hydroxy-tetradecanoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038417	PE(12:0/19:iso)	17-Methylstearate	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038504	PE(12:0/18:1(9Z))	(9Z)-octadecenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038511	PE(12:0/19:1(9Z))	9Z-Nonadecenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038559	PE(12:0/14:1(9Z))	LysoPE(12:0/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038560	PE(12:0/14:1(11Z))	(11Z)-Tetradecenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038569	PE(12:0/15:1(9Z))	(9Z)-pentadec-9-enoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880

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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129200

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Showing metabocard for LysoPE(12:0/0:0) (MMDBc0060347)

MOL for #<Metabolite:0x00007faddc1a9190>

3D MOL for #<Metabolite:0x00007faddc1a9190>

3D SDF for #<Metabolite:0x00007faddc1a9190>

3D-SDF for #<Metabolite:0x00007faddc1a9190>

PDB for #<Metabolite:0x00007faddc1a9190>

3D PDB for #<Metabolite:0x00007faddc1a9190>

SMILES for #<Metabolite:0x00007faddc1a9190>

INCHI for #<Metabolite:0x00007faddc1a9190>

Structure for #<Metabolite:0x00007faddc1a9190>

3D Structure for #<Metabolite:0x00007faddc1a9190>