Hmdb loader

Showing metabocard for (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform B (protein) (HMDB0062252)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:38:16 UTC
Update Date2022-03-07 03:17:51 UTC
HMDB IDHMDB0062252
Secondary Accession Numbers
  • HMDB62252
Metabolite Identification
Common Name(alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform B (protein)
Description(alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform B (protein), also known as Izoform, is classified as a member of the Anisoles. Anisoles are organic compounds containing a methoxybenzene or a derivative thereof. (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform B (protein) is considered to be practically insoluble (in water) and basic
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062252 ((alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform B (protein))

  Mrv1652303161704382D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062252 ((alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform B (protein))

HMDB0062252
     RDKit          3D
(alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform...
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.8071   -0.0216    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -0.9025   -0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -0.4560   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -1.3443   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -0.9725   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    0.3357   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    0.9525   -0.0277 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    1.2418    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.8533    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -0.6781    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215    0.4774   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    0.7278    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -2.3865   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -1.6922   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    2.2882    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276    1.5770    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  8 15  1  0
  9 16  1  0
M  END
Download

3D SDF for HMDB0062252 ((alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform B (protein))

  Mrv1652303161704382D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062252

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7IO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3

> <INCHI_KEY>
SYSZENVIJHPFNL-UHFFFAOYSA-N

> <FORMULA>
C7H7IO

> <MOLECULAR_WEIGHT>
234.036

> <EXACT_MASS>
233.95416

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
17.290551600356807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-iodo-4-methoxybenzene

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.7445190286666667

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.825668405756195

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
45.883700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene, 1-iodo-4-methoxy-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062252 ((alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform B (protein))

HMDB0062252
     RDKit          3D
(alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform...
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.8071   -0.0216    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -0.9025   -0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -0.4560   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -1.3443   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -0.9725   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    0.3357   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    0.9525   -0.0277 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    1.2418    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.8533    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -0.6781    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215    0.4774   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    0.7278    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -2.3865   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -1.6922   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    2.2882    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276    1.5770    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  8 15  1  0
  9 16  1  0
M  END
Download

PDB for HMDB0062252 ((alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform B (protein))

HEADER    PROTEIN                                 16-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-17         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  I   UNK     0       1.334  -2.310   0.000  0.00  0.00           I+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0062252 ((alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform B (protein))

COMPND    HMDB0062252
HETATM    1  C1  UNL     1      -2.807  -0.022   0.149  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.728  -0.902  -0.085  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.413  -0.456  -0.064  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.615  -1.344  -0.297  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.942  -0.972  -0.291  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.299   0.336  -0.046  1.00  0.00           C  
HETATM    7  I1  UNL     1       4.324   0.953  -0.028  1.00  0.00           I  
HETATM    8  C6  UNL     1       1.287   1.242   0.190  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.052   0.853   0.182  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.681  -0.678   0.420  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.021   0.477  -0.840  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.597   0.728   0.926  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.393  -2.386  -0.495  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.730  -1.692  -0.478  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.537   2.288   0.388  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.828   1.577   0.368  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7    8
CONECT    8    9    9   15
CONECT    9   16
END
Download

SMILES for HMDB0062252 ((alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform B (protein))

COC1=CC=C(I)C=C1
Download

INCHI for HMDB0062252 ((alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform B (protein))

InChI=1S/C7H7IO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(a-D-Mannosyl)7-b-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform b (protein)Generator
(α-D-mannosyl)7-β-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform b (protein)Generator
IzoformHMDB
Chemical FormulaC7H7IO
Average Molecular Weight234.036
Monoisotopic Molecular Weight233.95416
IUPAC Name1-iodo-4-methoxybenzene
Traditional Namebenzene, 1-iodo-4-methoxy-
CAS Registry NumberNot Available
SMILES
COC1=CC=C(I)C=C1
InChI Identifier
InChI=1S/C7H7IO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
InChI KeySYSZENVIJHPFNL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Halobenzene
  • Iodobenzene
  • Monocyclic benzene moiety
  • Aryl iodide
  • Aryl halide
  • Ether
  • Organohalogen compound
  • Organic oxygen compound
  • Organoiodide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility0.14 g/lALOGPS
LogP3.12ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69676
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