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Showing metabocard for 1,2-Diacylglycerol-LD-SM-pool (HMDB0062272)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:41:07 UTC
Update Date2022-03-07 03:17:52 UTC
HMDB IDHMDB0062272
Secondary Accession Numbers
  • HMDB62272
Metabolite Identification
Common Name1,2-Diacylglycerol-LD-SM-pool
Description1,2-Diacylglycerol-LD-SM-pool, also known as 62SM or samario, belongs to the class of inorganic compounds known as homogeneous lanthanide compounds. These are inorganic compounds containing only metal atoms, with the largest atom being a lanthanide atom. 1,2-Diacylglycerol-LD-SM-pool is possibly neutral. 1,2-Diacylglycerol-LD-SM-pool has been used in trials studying the treatment and prevention of Pain, Cancer, Metastasis, Prostate Cancer, and Metastatic Osteosarcoma, among others. Outside of the human body, 1,2-Diacylglycerol-LD-SM-pool is found, on average, in the highest concentration within a few different foods, such as almonds, black walnuts, and common hazelnuts and in a lower concentration in coconuts, cashew nuts, and spinachs. 1,2-Diacylglycerol-LD-SM-pool has also been detected, but not quantified in, romaine lettuces. This could make 1,2-diacylglycerol-LD-SM-pool a potential biomarker for the consumption of these foods.
Structure
Data?1563866289
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062272 (1,2-Diacylglycerol-LD-SM-pool)


  Mrv0541 02241220572D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Sm  0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for HMDB0062272 (1,2-Diacylglycerol-LD-SM-pool)

HMDB0062272
     RDKit          3D
1,2-Diacylglycerol-LD-SM-pool
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Sm  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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3D SDF for HMDB0062272 (1,2-Diacylglycerol-LD-SM-pool)


  Mrv0541 02241220572D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Sm  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062272

> <DATABASE_NAME>
hmdb

> <SMILES>
[Sm]

> <INCHI_IDENTIFIER>
InChI=1S/Sm

> <INCHI_KEY>
KZUNJOHGWZRPMI-UHFFFAOYSA-N

> <FORMULA>
Sm

> <MOLECULAR_WEIGHT>
150.36

> <EXACT_MASS>
151.919728244

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
samarium

> <JCHEM_LOGP>
0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
samarium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0062272 (1,2-Diacylglycerol-LD-SM-pool)

HMDB0062272
     RDKit          3D
1,2-Diacylglycerol-LD-SM-pool
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Sm  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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PDB for HMDB0062272 (1,2-Diacylglycerol-LD-SM-pool)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Sm   UNK     0       0.000   0.000   0.000  0.00  0.00          Sm+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0062272 (1,2-Diacylglycerol-LD-SM-pool)

COMPND    HMDB0062272
HETATM    1 SM1  UNL     1       0.000   0.000   0.000  1.00  0.00          SM  
END
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SMILES for HMDB0062272 (1,2-Diacylglycerol-LD-SM-pool)

[Sm]
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INCHI for HMDB0062272 (1,2-Diacylglycerol-LD-SM-pool)

InChI=1S/Sm
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View in JSmolView Stereo Labels
Synonyms
ValueSource
62SmChEBI
SamarioChEBI
SamariumChEBI
SmChEBI
Chemical FormulaSm
Average Molecular Weight150.36
Monoisotopic Molecular Weight151.919728244
IUPAC Namesamarium
Traditional Namesamarium
CAS Registry Number7440-19-9
SMILES
[Sm]
InChI Identifier
InChI=1S/Sm
InChI KeyKZUNJOHGWZRPMI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous lanthanide compounds. These are inorganic compounds containing only metal atoms, with the largest atom being a lanthanide atom.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous lanthanide compounds
Sub ClassNot Available
Direct ParentHomogeneous lanthanide compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous lanthanide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0ChemAxon
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+135.832859911
AllCCS[M+H-H2O]+132.332859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.032859911
AllCCS[M-H]-173.032859911
AllCCS[M+Na-2H]-184.632859911
AllCCS[M+HCOO]-197.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-Diacylglycerol-LD-SM-pool[Sm]717.3Standard polar33892256
1,2-Diacylglycerol-LD-SM-pool[Sm]234.5Standard non polar33892256
1,2-Diacylglycerol-LD-SM-pool[Sm]66.5Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-SM-pool 10V, Positive-QTOFsplash10-0udi-0900000000-df9bc26806f795c3056f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-SM-pool 20V, Positive-QTOFsplash10-0udi-0900000000-df9bc26806f795c3056f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-SM-pool 40V, Positive-QTOFsplash10-0udi-0900000000-df9bc26806f795c3056f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-SM-pool 10V, Negative-QTOFsplash10-0udi-0900000000-dcda675e4652da5776bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-SM-pool 20V, Negative-QTOFsplash10-0udi-0900000000-dcda675e4652da5776bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-SM-pool 40V, Negative-QTOFsplash10-0udi-0900000000-dcda675e4652da5776bf2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB12403
Phenol Explorer Compound IDNot Available
FooDB IDFDB003784
KNApSAcK IDNot Available
Chemspider ID22391
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSamarium
METLIN IDNot Available
PubChem Compound23951
PDB IDNot Available
ChEBI ID33374
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available