Structure Database (LMSD)

Common Name
Dideoxymycobactin
Systematic Name
Synonyms
  • DDM
LM ID
LMFA00000015
Formula
C47H75N5O8
Exact Mass
Calculate m/z
837.561565
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Other Fatty Acyls [FA00]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetes (#1760)
Synthesis of dideoxymycobactin antigens presented by CD1a reveals T cell fine specificity for natural lipopeptide structures.,
J Biol Chem, 2009
Pubmed ID: 19605355

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

Other Databases

PubChem CID
52921723
PDB ID
WGR

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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