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Human Metabolome Database Version 3.5

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Showing metabocard for 1,4-b-D-Mannan (HMDB06798)

Record Information
Version 3.5
Creation Date 2008-08-12 06:59:20 -0600
Update Date 2013-05-13 15:52:15 -0600
HMDB ID HMDB06798
Secondary Accession Numbers
  • HMDB06952
Metabolite Identification
Common Name 1,4-b-D-Mannan
Description Mannan is a polymer of mannose, linked by 1->4 beta linkages. It is an intermediate in Fructose and mannose metabolism (KEGG:C00464). It is generated from GDP-D-mannose via the enzyme transferases [EC 2.4.1.-] and is then converted to D-mannose via the enzyme mannan 1,2-(1,3)-alpha-mannosidase [EC 3.2.1.77]. 1,4-beta-D-Mannan is involved in the fructose and mannose metabolism system. 1,4-beta-D-Mannan is produced from GDP-D-mannose by the action of [E2.4.1.-]. 1,4-beta-D-Mannan is converted to D-mannose by mannan endo-1,4-beta-mannosidase [EC:3.2.1.78]. An example structure is given, and Mannan is a polymer that can contain more than 10 individual sugars.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 1,4-beta-D-Mannan
  2. 1,4-beta-delta-Mannan
Chemical Formula C60H102O51
Average Molecular Weight 1639.4213
Monoisotopic Molecular Weight 1638.538798986
IUPAC Name (3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
Traditional IUPAC Name (3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy
CAS Registry Number Not Available
SMILES OC[C@H]1OC(O[C@H]2[C@H](O)[C@H](O)C(O[C@H]3[C@H](O)[C@H](O)C(O[C@H]4[C@H](O)[C@H](O)C(O[C@H]5[C@H](O)[C@H](O)C(O[C@H]6[C@H](O)[C@H](O)C(O[C@H]7[C@H](O)[C@H](O)C(O[C@H]8[C@H](O)[C@H](O)C(O[C@H]9[C@H](O)[C@H](O)C(O[C@H]%10[C@H](O)[C@H](O)C(O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChI Identifier InChI=1S/C60H102O51/c61-1-11-21(71)22(72)33(83)52(94-11)104-43-13(3-63)96-54(35(85)24(43)74)106-45-15(5-65)98-56(37(87)26(45)76)108-47-17(7-67)100-58(39(89)28(47)78)110-49-19(9-69)102-60(41(91)30(49)80)111-50-20(10-70)101-59(40(90)31(50)81)109-48-18(8-68)99-57(38(88)29(48)79)107-46-16(6-66)97-55(36(86)27(46)77)105-44-14(4-64)95-53(34(84)25(44)75)103-42-12(2-62)93-51(92)32(82)23(42)73/h11-92H,1-10H2/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?/m1/s1
InChI Key RJQKKZNUWRIHCS-YDPWGIMBSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Carbohydrates and Carbohydrate Conjugates
Class Polysaccharides
Sub Class Polyhexoses
Other Descriptors
  • Aliphatic Heteropolycyclic Compounds
Substituents
  • 1,2 Diol
  • Acetal
  • Glycosyl Compound
  • Hemiacetal
  • O Glycosyl Compound
  • Oxane
  • Primary Alcohol
  • Secondary Alcohol
Direct Parent Polyhexoses
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 431 g/L ALOGPS
LogP -2.22 ALOGPS
LogP -19 ChemAxon
LogS -0.58 ALOGPS
pKa (strongest acidic) 11.13 ChemAxon
pKa (strongest basic) -3.9 ChemAxon
Hydrogen Acceptor Count 51 ChemAxon
Hydrogen Donor Count 32 ChemAxon
Polar Surface Area 822.73 A2 ChemAxon
Rotatable Bond Count 28 ChemAxon
Refractivity 327.64 ChemAxon
Polarizability 151.8 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB024085
KNApSAcK ID Not Available
Chemspider ID Not Available
KEGG Compound ID C02492 Link_out
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB06798 Link_out
Metagene Link HMDB06798 Link_out
METLIN ID Not Available
PubChem Compound 53477899 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available