Structure Database (LMSD)

P O OH O O HO HO O OH OH
Common Name
Mannosyl-1beta-phosphomycoketide C34
Systematic Name
(4S,8S,12S,16S,20S-Pentamethylnonacosanyl)-β-D-mannosyl phosphate
Synonyms
  • MPM C34
LM ID
LMPK01000061
Formula
C40H81O9P
Exact Mass
Calculate m/z
736.561823
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Linear polyketides [PK01]

String Representations

InChiKey (Click to copy)
LXDJRQFFCIMYRI-UUQWOKLMSA-N
InChi (Click to copy)
InChI=1S/C40H81O9P/c1-7-8-9-10-11-12-13-19-31(2)20-14-21-32(3)22-15-23-33(4)24-16-25-34(5)26-17-27-35(6)28-18-29-47-50(45,46)49-40-39(44)38(43)37(42)36(30-41)48-40/h31-44H,7-30H2,1-6H3,(H,45,46)/t31-,32-,33-,34-,35-,36+,37+,38-,39-,40-/m0/s1
SMILES (Click to copy)
O([C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)P(=O)(O)OCCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetia (#1760)
Total synthesis of enantiopure beta-D-mannosyl phosphomycoketides from Mycobacterium tuberculosis.,
J Am Chem Soc, 2006
Pubmed ID: 16594671

Other Databases

PubChem CID
52929805

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 1
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 787.14
Topological Polar Surface Area 147.98
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 11.87
Molar Refractivity 207.10

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Created at
-
Updated at
31st Aug 2021