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Showing NP-Card for Aikupikanyne A (NP0080998)

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Record Information
Version1.0
Created at2022-04-29 01:59:19 UTC
Updated at2022-04-29 01:59:19 UTC
NP-MRD IDNP0080998
Secondary Accession NumbersNone
Natural Product Identification
Common NameAikupikanyne A
DescriptionMethane, also known as CH4 or acticarbone, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Methane is possibly neutral. Methane exists in all living organisms, ranging from bacteria to humans. Methane is a potentially toxic compound. It is a colourless, odourless, non-toxic but flammable gas (b.P. Aikupikanyne A is found in Callyspongia sp. It was first documented in 1976 (PMID: 963185). -161DegreeC) (PMID: 15016464) (PMID: 7690875) (PMID: 9701194) (PMID: 7590441) (PMID: 15318794) (PMID: 8703194).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0080998 (Aikupikanyne A)

297
  Mrv1652305271900202D          

  1  0  0  0  0  0            999 V2000
    3.3759    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for NP0080998 (Aikupikanyne A)

     RDKit          3D

  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.0046   -0.0004   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -0.2947    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.6679   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764    1.0384   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -0.0754   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  END
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3D SDF for NP0080998 (Aikupikanyne A)

297
  Mrv1652305271900202D          

  1  0  0  0  0  0            999 V2000
    3.3759    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
NP0080998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C

> <INCHI_IDENTIFIER>
InChI=1S/CH4/h1H4

> <INCHI_KEY>
VNWKTOKETHGBQD-UHFFFAOYSA-N

> <FORMULA>
CH4

> <MOLECULAR_WEIGHT>
16.0425

> <EXACT_MASS>
16.031300128

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
2.5910020514760492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methane

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
1.0809229439999999

> <ALOGPS_LOGS>
1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
6.3468

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
0.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0080998 (Aikupikanyne A)

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PDB for NP0080998 (Aikupikanyne A)
HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 297                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       6.302   0.000   0.000  0.00  0.00           C+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END

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3D PDB for NP0080998 (Aikupikanyne A)
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SMILES for NP0080998 (Aikupikanyne A)
C
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INCHI for NP0080998 (Aikupikanyne A)
InChI=1S/CH4/h1H4
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View in JSmol
Synonyms
ValueSource
CH4ChEBI
Marsh gasChEBI
MetanoChEBI
MethanChEBI
Methyl hydrideChEBI
ActicarboneHMDB
AdsorbitHMDB
AnthrasorbHMDB
AquadagHMDB
AroflowHMDB
ArogenHMDB
ArotoneHMDB
ArovelHMDB
ArrowHMDB
AtlanticHMDB
BiogasHMDB
CancarbHMDB
CanesorbHMDB
CanlubHMDB
CarbeneHMDB
CarbodisHMDB
CarbolacHMDB
CarbometHMDB
CarboneHMDB
CarboniumHMDB
CarbonoHMDB
CarbosieveHMDB
CecarbonHMDB
CollocarbHMDB
ConductexHMDB
ContinexHMDB
CroflexHMDB
CrolacHMDB
DarcoHMDB
DegussaHMDB
ElectrographiteHMDB
ElftexHMDB
EssexHMDB
ExcelsiorHMDB
FarbrussHMDB
FectoHMDB
FiltrasorbHMDB
Fire dAMPHMDB
FlamrussHMDB
FurnalHMDB
FurnexHMDB
GastexHMDB
GrafoilHMDB
GrosafeHMDB
HuberHMDB
HumenegroHMDB
HydrodarcoHMDB
KohlenstoffHMDB
KorobonHMDB
KosminkHMDB
KosmobilHMDB
KosmolakHMDB
KosmosHMDB
KosmothermHMDB
KosmovarHMDB
LampblackHMDB
MagecolHMDB
MetanexHMDB
Methane in gaseus STateHMDB
MethyleneHMDB
MethylidyneHMDB
MicronexHMDB
ModulexHMDB
MolaccoHMDB
NeotexHMDB
NucharHMDB
PapyexHMDB
PelletexHMDB
PhilblackHMDB
PlumbagoHMDB
PrintexHMDB
R 50HMDB
RebonexHMDB
SchungiteHMDB
SevacarbHMDB
ShungiteHMDB
SpheronHMDB
StatexHMDB
SuperbaHMDB
ThermatomicHMDB
ThermaxHMDB
ThermblackHMDB
TinoliteHMDB
WatercarbHMDB
Chemical FormulaCH4
Average Mass16.0425 Da
Monoisotopic Mass16.03130 Da
IUPAC Namemethane
Traditional Namemethane
CAS Registry NumberNot Available
SMILES
C
InChI Identifier
InChI=1S/CH4/h1H4
InChI KeyVNWKTOKETHGBQD-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 300 MHz, CCl4, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Callyspongia sp.-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassSaturated hydrocarbons  
Sub ClassAlkanes  
Direct ParentAlkanes  
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
    • 

  • Alkane
    • 

  • 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
logP-1.3ALOGPS
logP1.08ChemAxon
logS1.08ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity6.35 m³·mol⁻¹ChemAxon
Polarizability2.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0002714  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023051  
KNApSAcK IDNot Available
Chemspider ID291  
KEGG Compound IDC01438  
BioCyc IDCH4  
BiGG IDNot Available
Wikipedia LinkMethane  
METLIN ID3190  
PubChem Compound297  
PDB IDNot Available
ChEBI ID16183  
Good Scents IDNot Available
References
General References
  1. Minh NH, Someya M, Minh TB, Kunisue T, Iwata H, Watanabe M, Tanabe S, Viet PH, Tuyen BC: Persistent organochlorine residues in human breast milk from Hanoi and Hochiminh City, Vietnam: contamination, accumulation kinetics and risk assessment for infants. Environ Pollut. 2004 Jun;129(3):431-41. [PubMed:15016464  ] 
  2. Castelain P, Van Hummelen P, Deleener A, Kirsch-Volders M: Automated detection of cytochalasin-B blocked binucleated lymphocytes for scoring micronuclei. Mutagenesis. 1993 Jul;8(4):285-93. [PubMed:7690875  ] 
  3. Rumessen JJ, Gudmand-Hoyer E: Fructans of chicory: intestinal transport and fermentation of different chain lengths and relation to fructose and sorbitol malabsorption. Am J Clin Nutr. 1998 Aug;68(2):357-64. [PubMed:9701194  ] 
  4. Florin TH, Woods HJ: Inhibition of methanogenesis by human bile. Gut. 1995 Sep;37(3):418-21. [PubMed:7590441  ] 
  5. Tsai WB, Shi Q, Grunkemeier JM, McFarland C, Horbett TA: Platelet adhesion to radiofrequency glow-discharge-deposited fluorocarbon polymers preadsorbed with selectively depleted plasmas show the primary role of fibrinogen. J Biomater Sci Polym Ed. 2004;15(7):817-40. [PubMed:15318794  ] 
  6. Bernalier A, Willems A, Leclerc M, Rochet V, Collins MD: Ruminococcus hydrogenotrophicus sp. nov., a new H2/CO2-utilizing acetogenic bacterium isolated from human feces. Arch Microbiol. 1996 Sep;166(3):176-83. [PubMed:8703194  ] 
  7. Ringvoll J, Nordstrand LM, Vagbo CB, Talstad V, Reite K, Aas PA, Lauritzen KH, Liabakk NB, Bjork A, Doughty RW, Falnes PO, Krokan HE, Klungland A: Repair deficient mice reveal mABH2 as the primary oxidative demethylase for repairing 1meA and 3meC lesions in DNA. EMBO J. 2006 May 17;25(10):2189-98. Epub 2006 Apr 27. [PubMed:16642038  ] 
  8. Poyart C, Bursaux E, Freminet A, Bertin M: Interactions of short chain aliphatic hydrocarbons with human blood and haemoglobin A solutions. Biomedicine. 1976 Jul;25(6):224-7. [PubMed:963185  ] 
  9. Rabot S, Viso M, Martin F, Blanquie JP, Popot F, Bensaada M, Vaissade P, Searby N, Szylit O: Effects of chair-restraint on gastrointestinal transit time and colonic fermentation in male rhesus monkey (Macaca mulatta). J Med Primatol. 1997 Aug;26(4):190-5. [PubMed:9416569  ] 
  10. Kresimon J, Gruter UM, Hirner AV: HG/LT-GC/ICP-MS coupling for identification of metal(loid) species in human urine after fish consumption. Fresenius J Anal Chem. 2001 Nov;371(5):586-90. [PubMed:11767883  ]