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Showing NP-Card for Lead (NP0046245)

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Record Information
Version2.0
Created at2022-03-17 19:54:55 UTC
Updated at2022-03-17 19:54:55 UTC
NP-MRD IDNP0046245
Secondary Accession NumbersNone
Natural Product Identification
Common NameLead
DescriptionPhytosphingosine belongs to the class of organic compounds known as 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom. Thus, phytosphingosine is considered to be a sphingoid base lipid molecule. Phytosphingosine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Phytosphingosine exists in all eukaryotes, ranging from yeast to humans. Phytosphingosine is also one of the most widely distributed natural sphingoid bases, which is abundant in fungi and plants, and also found in animals including humans. Phytosphingosine is a phospholipid. Phytosphingosine is structurally similar to sphingosine; phytosphingosine possesses a hydroxyl group at C-4 of the sphingoid long-chain base. Lead was first documented in 1987 (PMID: 3566758). In the presence of caspase inhibitors, phytosphingosine-induced apoptosis is almost completely suppressed, suggesting that phytosphingosine-induced apoptosis is largely dependent on caspase activities (PMID: 7952048) (PMID: 2123494) (PMID: 12353705) (PMID: 12576463).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046245 (Lead)


  Mrv0541 02231219572D          

  1  0  0  0  0  0            999 V2000
   11.7483  -14.2975    0.0000 Pb  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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3D MOL for NP0046245 (Lead)

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3D SDF for NP0046245 (Lead)

  Mrv0541 02231219572D          

  1  0  0  0  0  0            999 V2000
   11.7483  -14.2975    0.0000 Pb  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
> <DATABASE_ID>
NP0046245

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Pb++]

> <INCHI_IDENTIFIER>
InChI=1S/Pb/q+2

> <INCHI_KEY>
RVPVRDXYQKGNMQ-UHFFFAOYSA-N

> <FORMULA>
Pb

> <MOLECULAR_WEIGHT>
207.2

> <EXACT_MASS>
207.97663585

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-lead(2+) ion

> <JCHEM_LOGP>
0.029999999999999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
λ²-lead(2+) ion

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046245 (Lead)
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PDB for NP0046245 (Lead)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Pb   UNK     0      21.930 -26.689   0.000  0.00  0.00          Pb+2
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END

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3D PDB for NP0046245 (Lead)
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SMILES for NP0046245 (Lead)
[Pb++]
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INCHI for NP0046245 (Lead)
InChI=1S/Pb/q+2
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Synonyms
ValueSource
4-D-HydroxysphinganineChEBI
4-R-HydroxyoctadecasphinganineChEBI
(+)-D-Ribo-phytosphingosineHMDB
4-D-Hydroxy-sphinganineHMDB
4D-HydroxysphinganineHMDB
C18-PhytosphingosineHMDB
D-Ribo-1,3,4-trihydroxy-2-aminooctadecaneHMDB
D-Ribo-2-amino-1,3,4-octadecanetriolHMDB
[2S-(2R*,3R*,4S*)]-2-amino-1,3,4-octadecanetriolHMDB
8-(Z-e)-C18-PhytosphingenineHMDB
LEAD (II) ionChEBI
Lead, ion (PB2+)ChEBI
PbChEBI
PB(2+)ChEBI
PB2+ChEBI
GloverHMDB
haro Mix MH-204HMDB
Lead ion (PB2+)HMDB
Lead(2+) ionHMDB
OmahaHMDB
PlumbumHMDB
Methyl 2-bromo-6-(((2-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-((4-(4-nitrophenyl)-1,3-thiazol-2-yl)amino)ethyl)sulfanyl)-methyl)-5-hydroxy-3-methoxybenzoateMeSH, HMDB
Chemical FormulaPb
Average Mass207.2000 Da
Monoisotopic Mass207.97664 Da
IUPAC Nameλ²-lead(2+) ion
Traditional Nameλ²-lead(2+) ion
CAS Registry Number7439-92-1
SMILES
[Pb++]
InChI Identifier
InChI=1S/Pb/q+2
InChI KeyRVPVRDXYQKGNMQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
Anacardium occidentaleFooDB
Anethum graveolensFooDB
Apium graveolensFooDB
Arachis hypogaeaFooDB
Armoracia rusticanaFooDB
Artemisia vulgarisFooDB
Asparagus officinalisFooDB
Brassica oleracea var. capitataFooDB
Brassica oleracea var. italicaFooDB
Capsicum annuumFooDB
Chondrus crispusFooDB
Cichorium endiviaFooDB
Cinnamomum verumFooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cocos nuciferaFooDB
Corylus avellanaFooDB
Cucumis meloFooDB
Cucumis sativus L.FooDB
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
Diospyros virginianaFooDB
Glycine maxFooDB
Juglans cinereaFooDB
Juglans nigra L.FooDB
Lactuca sativaFooDB
Linum usitatissimumFooDB
Malus pumilaFooDB
Momordica charantiaFooDB
Musa x paradisiacaFooDB
Oryza sativaFooDB
Pastinaca sativaFooDB
Petasites japonicusFooDB
Petroselinum crispumFooDB
Phaseolus lunatusFooDB
Phaseolus vulgarisFooDB
Phoenix dactyliferaFooDB
Pimenta dioicaFooDB
Pistacia veraFooDB
Pisum sativumFooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus persicaFooDB
Pyrus communisFooDB
Raphanus sativusFooDB
Rheum rhabarbarumFooDB
Ribes nigrumFooDB
Ribes rubrumFooDB
Rubus chamaemorusFooDB
Solanum lycopersicum var. lycopersicumFooDB
Solanum melongenaFooDB
Solanum tuberosumFooDB
Spinacia oleraceaFooDB
Taraxacum officinaleFooDB
Triticum aestivumFooDB
Vaccinium macrocarponFooDB
Vaccinium myrtillusFooDB
Vigna mungoFooDB
Vigna radiataFooDB
Vigna unguiculata ssp. unguiculataFooDB
Vitis vinifera L.FooDB
Zea mays L.FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct Parent1,3-aminoalcohols  
Alternative Parents
Substituents
  • 1,3-aminoalcohol
    • 

  • Secondary alcohol
    • 

  • 1,2-aminoalcohol
    • 

  • Polyol
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Primary aliphatic amine
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.03ChemAxon
Physiological Charge2ChemAxon
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
HMDB IDHMDB0004610  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023381  
KNApSAcK IDNot Available
Chemspider ID108921  
KEGG Compound IDC12144  
BioCyc IDPHYTOSPINGOSINE  
BiGG IDNot Available
Wikipedia LinkPhytosphingosine  
METLIN ID7066  
PubChem Compound122121  
PDB IDNot Available
ChEBI ID46961  
Good Scents IDNot Available
References
General References
  1. Flamand N, Justine P, Bernaud F, Rougier A, Gaetani Q: In vivo distribution of free long-chain sphingoid bases in the human stratum corneum by high-performance liquid chromatographic analysis of strippings. J Chromatogr B Biomed Appl. 1994 Jun 3;656(1):65-71. [PubMed:7952048  ] 
  2. Bouchon B, Portoukalian J, Orgiazzi J, Bornet H: Selective enrichment of phytosphingosine in glycosphingolipids of isolated human thyrocytes as compared to the whole thyroid. Biochem Biophys Res Commun. 1987 Mar 30;143(3):827-31. [PubMed:3566758  ] 
  3. Madison KC, Swartzendruber DC, Wertz PW, Downing DT: Sphingolipid metabolism in organotypic mouse keratinocyte cultures. J Invest Dermatol. 1990 Dec;95(6):657-64. doi: 10.1111/1523-1747.ep12514333. [PubMed:2123494  ] 
  4. Nenoff P, Haustein UF: In vitro activity of phytosphingosines against Malassezia furfur and Candida albicans. Acta Derm Venereol. 2002;82(3):170-3. doi: 10.1080/00015550260132433. [PubMed:12353705  ] 
  5. Park MT, Kang JA, Choi JA, Kang CM, Kim TH, Bae S, Kang S, Kim S, Choi WI, Cho CK, Chung HY, Lee YS, Lee SJ: Phytosphingosine induces apoptotic cell death via caspase 8 activation and Bax translocation in human cancer cells. Clin Cancer Res. 2003 Feb;9(2):878-85. [PubMed:12576463  ]