MiMeDB: Showing metabocard for Syributin 2 (MMDBc0017883)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:10:24 UTC

Update Date

2022-08-31 06:43:07 UTC

Metabolite ID

MMDBc0017883

Metabolite Identification

Common Name

Syributin 2

Description

Syributin 2 belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Syributin 2.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110102D          

 23 23  0  0  1  0            999 V2000
    5.6346   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9620   -5.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2945   -7.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0649   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2083   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7794   -6.2328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6359   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5140   -6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938   -5.8203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7794   -7.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6359   -4.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3345   -6.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938   -4.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1015   -7.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3504   -6.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7794   -5.4078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938   -6.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 16  1  1  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 15 19  1  1  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21 10  1  0  0  0  0
 21 13  1  0  0  0  0
 12 22  1  1  0  0  0
 15 23  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017883

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCC)[C@]([H])(O)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O6/c1-2-3-4-5-6-7-13(17)21-10-12(16)15(19)11-8-14(18)20-9-11/h8,12,15-16,19H,2-7,9-10H2,1H3/t12-,15-/m1/s1

> <INCHI_KEY>
CRYYXCIYGAGGEP-IUODEOHRSA-N

> <FORMULA>
C15H24O6

> <MOLECULAR_WEIGHT>
300.351

> <EXACT_MASS>
300.157288493

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.38333245163216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxy-3-(5-oxo-2,5-dihydrofuran-3-yl)propyl octanoate

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.6030404019999993

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.295888444492824

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.395269788302679

> <JCHEM_PKA_STRONGEST_BASIC>
-3.490414850781039

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
76.0125

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl octanoate

> <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      10.518 -11.635   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.852 -10.865   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.185 -11.635   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.519 -10.865   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.853 -11.635   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.186 -10.865   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.520 -11.635   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.929 -11.008   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.683 -13.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.521 -10.865   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.522 -11.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.855 -11.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.854 -10.865   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.959 -12.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.188 -10.865   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      23.855 -13.175   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      19.854  -9.325   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      30.491 -11.992   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      25.188  -9.325   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      28.189 -13.486   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      21.187 -11.635   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      23.855 -10.095   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      25.188 -12.405   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   13                                                       
CONECT    8   11   14                                                       
CONECT    9   11   20                                                       
CONECT   10   12   21                                                       
CONECT   11    8    9   15                                                  
CONECT   12   10   15   16   22                                             
CONECT   13    7   17   21                                                  
CONECT   14    8   18   20                                                  
CONECT   15   11   12   19   23                                             
CONECT   16   12                                                            
CONECT   17   13                                                            
CONECT   18   14                                                            
CONECT   19   15                                                            
CONECT   20    9   14                                                       
CONECT   21   10   13                                                       
CONECT   22   12                                                            
CONECT   23   15                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

Synonyms

Not Available

Molecular Formula

C₁₅H₂₄O₆

Average Mass

300.351

Monoisotopic Mass

300.157288493

IUPAC Name

(2R,3R)-2,3-dihydroxy-3-(5-oxo-2,5-dihydrofuran-3-yl)propyl octanoate

Traditional Name

(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl octanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COC(=O)CCCCCCC)[C@]([H])(O)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C15H24O6/c1-2-3-4-5-6-7-13(17)21-10-12(16)15(19)11-8-14(18)20-9-11/h8,12,15-16,19H,2-7,9-10H2,1H3/t12-,15-/m1/s1

InChI Key

CRYYXCIYGAGGEP-IUODEOHRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
2-furanone
Dicarboxylic acid or derivatives
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.51 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	5.4	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	76.01 m³·mol⁻¹	ChemAxon
Polarizability	32.38 Å³	ChemAxon
Number of Rings	1	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

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

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	Proteobacteria	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	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

8170542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9994961

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 Syributin 2 (MMDBc0017883)

MOL for #<Metabolite:0x00007f4705d8bb68>

3D MOL for #<Metabolite:0x00007f4705d8bb68>

3D SDF for #<Metabolite:0x00007f4705d8bb68>

3D-SDF for #<Metabolite:0x00007f4705d8bb68>

PDB for #<Metabolite:0x00007f4705d8bb68>

3D PDB for #<Metabolite:0x00007f4705d8bb68>

SMILES for #<Metabolite:0x00007f4705d8bb68>

INCHI for #<Metabolite:0x00007f4705d8bb68>

Structure for #<Metabolite:0x00007f4705d8bb68>

3D Structure for #<Metabolite:0x00007f4705d8bb68>