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Showing metabocard for 2-Methylpropan-2-ol (HMDB0031456)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:24 UTC
Update Date2023-02-21 17:20:34 UTC
HMDB IDHMDB0031456
Secondary Accession Numbers
  • HMDB31456
Metabolite Identification
Common Name2-Methylpropan-2-ol
Description2-Methylpropan-2-ol is found in ginger. tert-Butanol, or 2-methyl-2-propanol (colourless liquid or white solid, depending on the ambient temperature), is the simplest tertiary alcohol. It is one of the four isomers of butanol. tert-Butanol is a clear liquid with a camphor-like odor. It is very soluble in water and miscible with ethanol and diethyl ether. It is unique among the isomers of butanol because it tends to be a solid at room temperature, with a melting point slightly above 25C. (Wikipedia
Structure
Data?1677000034
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031456 (2-Methylpropan-2-ol)

  Mrv1652303202018592D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
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3D MOL for HMDB0031456 (2-Methylpropan-2-ol)

HMDB0031456
     RDKit          3D
2-Methylpropan-2-ol
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.7403    1.1908   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626    0.0095    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    0.0128   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -1.2317    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158    0.2046    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    1.0831    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    1.1304   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    2.1353    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    1.0324   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -0.2404   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -0.6819   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -1.2622   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -2.1548    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -1.1259    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -0.1021    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
M  END
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3D SDF for HMDB0031456 (2-Methylpropan-2-ol)

  Mrv1652303202018592D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031456

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

> <INCHI_KEY>
DKGAVHZHDRPRBM-UHFFFAOYSA-N

> <FORMULA>
C4H10O

> <MOLECULAR_WEIGHT>
74.1216

> <EXACT_MASS>
74.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
8.938792591666179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropan-2-ol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.5353825790000001

> <ALOGPS_LOGS>
0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.086988764524413

> <JCHEM_PKA_STRONGEST_BASIC>
-1.448551114397021

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
22.0669

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-propanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031456 (2-Methylpropan-2-ol)

HMDB0031456
     RDKit          3D
2-Methylpropan-2-ol
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.7403    1.1908   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626    0.0095    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    0.0128   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -1.2317    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158    0.2046    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    1.0831    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    1.1304   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    2.1353    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    1.0324   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -0.2404   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -0.6819   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -1.2622   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -2.1548    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -1.1259    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -0.1021    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
M  END
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PDB for HMDB0031456 (2-Methylpropan-2-ol)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0031456 (2-Methylpropan-2-ol)

COMPND    HMDB0031456
HETATM    1  C1  UNL     1      -0.740   1.191  -0.185  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.163   0.009   0.193  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.403   0.013  -0.628  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.659  -1.232   0.057  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.516   0.205   1.526  1.00  0.00           O  
HETATM    6  H1  UNL     1      -1.687   1.083   0.396  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.033   1.130  -1.257  1.00  0.00           H  
HETATM    8  H3  UNL     1      -0.234   2.135   0.037  1.00  0.00           H  
HETATM    9  H4  UNL     1       1.858   1.032  -0.550  1.00  0.00           H  
HETATM   10  H5  UNL     1       1.255  -0.240  -1.688  1.00  0.00           H  
HETATM   11  H6  UNL     1       2.135  -0.682  -0.142  1.00  0.00           H  
HETATM   12  H7  UNL     1      -1.081  -1.262  -0.958  1.00  0.00           H  
HETATM   13  H8  UNL     1      -0.148  -2.155   0.328  1.00  0.00           H  
HETATM   14  H9  UNL     1      -1.520  -1.126   0.782  1.00  0.00           H  
HETATM   15  H10 UNL     1      -0.227  -0.102   2.088  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4    5
CONECT    3    9   10   11
CONECT    4   12   13   14
CONECT    5   15
END
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SMILES for HMDB0031456 (2-Methylpropan-2-ol)

CC(C)(C)O
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INCHI for HMDB0031456 (2-Methylpropan-2-ol)

InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC4H10O
Average Molecular Weight74.1216
Monoisotopic Molecular Weight74.073164942
IUPAC Name2-methylpropan-2-ol
Traditional Name2-methyl-2-propanol
CAS Registry Number75-65-0
SMILES
CC(C)(C)O
InChI Identifier
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
InChI KeyDKGAVHZHDRPRBM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point25.4 °CNot Available
Boiling Point82.40 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 25 °CNot Available
LogP0.35Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDDB03900
Phenol Explorer Compound IDNot Available
FooDB IDFDB006719
KNApSAcK IDNot Available
Chemspider ID6146
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTert-Butyl_alcohol
METLIN IDNot Available
PubChem Compound6386
PDB IDTBU
ChEBI ID45895
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1047291
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Nally J, Nazareno J, Polesuk J, Maulding HV: Alcoholysis of medicinally active 5-aminodibenzo(a,d)cycloheptenes. J Pharm Sci. 1975 Mar;64(3):437-40. [PubMed:1151629 ]
  2. Simon LM, Laczko I, Demcsak A, Toth D, Kotorman M, Fulop L: The formation of amyloid-like fibrils of alpha-chymotrypsin in different aqueous organic solvents. Protein Pept Lett. 2012 May;19(5):544-50. [PubMed:22185498 ]
  3. (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .

Enzymes

Enzyme Details
1. Ribonuclease pancreatic
General function:
Involved in nucleic acid binding
Specific function:
Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single stranded and double stranded RNA
Gene Name:
RNASE1
Uniprot ID:
P07998
Molecular weight:
17644.1
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Enzyme Details
2. Triosephosphate isomerase
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
TPI1
Uniprot ID:
P60174
Molecular weight:
26669.33
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Enzyme Details
3. Calmodulin
General function:
Involved in calcium ion binding
Specific function:
Calmodulin mediates the control of a large number of enzymes and other proteins by Ca(2+). Among the enzymes to be stimulated by the calmodulin-Ca(2+) complex are a number of protein kinases and phosphatases. Together with CEP110 and centrin, is involved in a genetic pathway that regulates the centrosome cycle and progression through cytokinesis
Gene Name:
CALM1
Uniprot ID:
P62158
Molecular weight:
16837.5
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Enzyme Details
4. Methionine aminopeptidase 2
General function:
Involved in aminopeptidase activity
Specific function:
Removes the amino-terminal methionine from nascent proteins. The catalytic activity of human METAP2 toward Met-Val peptides is consistently two orders of magnitude higher than that of METAP1, suggesting that it is responsible for processing proteins containing N-terminal Met-Val and Met-Thr sequences in vivo
Gene Name:
METAP2
Uniprot ID:
P50579
Molecular weight:
52891.1
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]