Hmdb loader

Showing metabocard for beta-Fructofuranosidase (HMDB0303734)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:13:27 UTC
Update Date2021-09-24 04:13:27 UTC
HMDB IDHMDB0303734
Secondary Accession NumbersNone
Metabolite Identification
Common Namebeta-Fructofuranosidase
Description2,2-bis(bromomethyl)propane-1,3-diol, also known as pentaerythritol dibromide, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Based on a literature review very few articles have been published on 2,2-bis(bromomethyl)propane-1,3-diol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303734 (beta-Fructofuranosidase)


  Mrv1533007151515372D          

  9  8  0  0  0  0            999 V2000
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    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
    0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303734 (beta-Fructofuranosidase)

HMDB0303734
     RDKit          3D
beta-Fructofuranosidase
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.9417    0.2184    1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -0.6556    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -0.0388   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    1.2696    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    1.7539   -0.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    0.2545   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -1.3378   -2.0937 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1739   -0.9961   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -2.6970   -0.9703 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -0.0265    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -1.5963    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -0.8988    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    1.1023    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    1.9470    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    1.7105   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    0.9197   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    0.7958   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -0.5504   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -1.1744    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
M  END
Download

3D SDF for HMDB0303734 (beta-Fructofuranosidase)


  Mrv1533007151515372D          

  9  8  0  0  0  0            999 V2000
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    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
    0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303734

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(CO)(CBr)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2

> <INCHI_KEY>
CHUGKEQJSLOLHL-UHFFFAOYSA-N

> <FORMULA>
C5H10Br2O2

> <MOLECULAR_WEIGHT>
261.941

> <EXACT_MASS>
259.904756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.95323109179639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-bis(bromomethyl)propane-1,3-diol

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.3415877246666665

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.381339884577827

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.685575703497925

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8046586671865823

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
43.7967

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-bis(bromomethyl)propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303734 (beta-Fructofuranosidase)

HMDB0303734
     RDKit          3D
beta-Fructofuranosidase
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.9417    0.2184    1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -0.6556    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -0.0388   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    1.2696    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    1.7539   -0.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    0.2545   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -1.3378   -2.0937 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1739   -0.9961   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -2.6970   -0.9703 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -0.0265    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -1.5963    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -0.8988    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    1.1023    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    1.9470    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    1.7105   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    0.9197   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    0.7958   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -0.5504   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -1.1744    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
M  END
Download

PDB for HMDB0303734 (beta-Fructofuranosidase)

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.127   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM    6 Br   UNK     0      -2.516   2.104   0.000  0.00  0.00          Br+0
HETATM    7 Br   UNK     0       2.104  -0.564   0.000  0.00  0.00          Br+0
HETATM    8  O   UNK     0      -2.874   0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.461   0.770   0.000  0.00  0.00           O+0
CONECT    1    5    6                                                       
CONECT    2    5    7                                                       
CONECT    3    5    8                                                       
CONECT    4    5    9                                                       
CONECT    5    1    2    3    4                                             
CONECT    6    1                                                            
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0303734 (beta-Fructofuranosidase)

COMPND    HMDB0303734
HETATM    1  O1  UNL     1      -1.942   0.218   1.209  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.887  -0.656   0.940  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.031  -0.039  -0.075  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.606   1.270   0.427  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.438   1.754  -0.586  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.747   0.254  -1.331  1.00  0.00           C  
HETATM    7 BR1  UNL     1      -1.513  -1.338  -2.094  1.00  0.00          BR  
HETATM    8  C5  UNL     1       1.174  -0.996  -0.312  1.00  0.00           C  
HETATM    9 BR2  UNL     1       0.572  -2.697  -0.970  1.00  0.00          BR  
HETATM   10  H1  UNL     1      -2.308  -0.027   2.105  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.282  -1.596   0.539  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.341  -0.899   1.873  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.192   1.102   1.374  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.261   1.947   0.607  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.390   1.711  -0.304  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.589   0.920  -1.038  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.148   0.796  -2.089  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.970  -0.550  -0.959  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.645  -1.174   0.684  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3   11   12
CONECT    3    4    6    8
CONECT    4    5   13   14
CONECT    5   15
CONECT    6    7   16   17
CONECT    8    9   18   19
END
Download

SMILES for HMDB0303734 (beta-Fructofuranosidase)

OCC(CO)(CBr)CBr
Download

INCHI for HMDB0303734 (beta-Fructofuranosidase)

InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Pentaerythritol dibromideKegg
2,2-BBMPDMeSH
2,2-Bis(bromomethyl)-1,3-propanediolMeSH
b-FructofuranosidaseGenerator
Β-fructofuranosidaseGenerator
Chemical FormulaC5H10Br2O2
Average Molecular Weight261.941
Monoisotopic Molecular Weight259.904756
IUPAC Name2,2-bis(bromomethyl)propane-1,3-diol
Traditional Name2,2-bis(bromomethyl)propane-1,3-diol
CAS Registry NumberNot Available
SMILES
OCC(CO)(CBr)CBr
InChI Identifier
InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2
InChI KeyCHUGKEQJSLOLHL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Organobromide
  • Organohalogen compound
  • Alkyl halide
  • Alkyl bromide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.03ALOGPS
logP0.34ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)14.69ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.8 m³·mol⁻¹ChemAxon
Polarizability17.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+150.12232859911
AllCCS[M+H-H2O]+146.74232859911
AllCCS[M+Na]+154.1632859911
AllCCS[M+NH4]+153.25832859911
AllCCS[M-H]-153.42232859911
AllCCS[M+Na-2H]-156.60632859911
AllCCS[M+HCOO]-160.14232859911
DeepCCS[M+H]+139.96130932474
DeepCCS[M-H]-137.830932474
DeepCCS[M-2H]-173.5630932474
DeepCCS[M+Na]+148.4130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Fructofuranosidase 10V, Positive-QTOFsplash10-03dl-0090000000-691c4255eb3e33cdc3d32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Fructofuranosidase 20V, Positive-QTOFsplash10-0006-0090000000-11638405ae7fd685da952016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Fructofuranosidase 40V, Positive-QTOFsplash10-03ec-4390000000-142e376c317c13a6107d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Fructofuranosidase 10V, Negative-QTOFsplash10-0a4i-0090000000-7799b19c8eb4a24687e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Fructofuranosidase 20V, Negative-QTOFsplash10-0a4i-0290000000-dde90d6267cf234d0ada2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Fructofuranosidase 40V, Negative-QTOFsplash10-004i-6970000000-a7c27e210085a6ed2cf72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Fructofuranosidase 10V, Positive-QTOFsplash10-01ox-0090000000-14ca59b412ee9f61d01c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Fructofuranosidase 20V, Positive-QTOFsplash10-0imi-0190000000-3abd2829de7db982d7912021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Fructofuranosidase 40V, Positive-QTOFsplash10-0005-5920000000-710029caa4e3b38ba4c02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Fructofuranosidase 10V, Negative-QTOFsplash10-0a6r-2090000000-e92f9552a794263307cd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Fructofuranosidase 20V, Negative-QTOFsplash10-004i-9000000000-abb69a363cc923ebb9e12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Fructofuranosidase 40V, Negative-QTOFsplash10-004i-9000000000-abb69a363cc923ebb9e12021-10-21Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020173
KNApSAcK IDNot Available
Chemspider ID17652
KEGG Compound IDC19199
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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