Structure Database (LMSD)
Common Name
Dideoxymycobactin
Systematic Name
Synonyms
- DDM
3D model of Dideoxymycobactin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
JLBSVDZUWJLOCF-ZLKQSCCRSA-N
InChi (Click to copy)
InChI=1S/C47H75N5O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-41(54)48-32-25-24-29-39(45(57)60-36(2)34-42(55)50-38-28-23-26-33-49-43(38)56)51-46(58)47(3)35-59-44(52-47)37-27-21-22-30-40(37)53/h20-22,27,30-31,36,38-39,53H,4-19,23-26,28-29,32-35H2,1-3H3,(H,48,54)(H,49,56)(H,50,55)(H,51,58)/b31-20-/t36-,38+,39+,47+/m1/s1
SMILES (Click to copy)
C1C=CC(C2=N[C@](C)(C(N[C@@]([H])(CCCCNC(/C=C\CCCCCCCCCCCCCCCCC)=O)C(=O)O[C@H](C)CC(=O)N[C@]3([H])C(=O)NCCCC3)=O)CO2)=C(O)C=1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis
(#1773)
Actinomycetia
(#1760)
Synthesis of dideoxymycobactin antigens presented by CD1a reveals T cell fine specificity for natural lipopeptide structures.,
J Biol Chem, 2009
J Biol Chem, 2009
Pubmed ID:
19605355
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
3
Aromatic Rings
1
Rotatable Bonds
31
Van der Waals Molecular Volume
872.60
Topological Polar Surface Area
186.59
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
9
logP
9.62
Molar Refractivity
238.96
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Updated at
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