Structure Database (LMSD)

P O OH O O HO HO O OH OH
Common Name
Mannosyl-1beta-phosphomycoketide C31
Systematic Name
(4S,8S,12S,16S,20S-Pentamethylhexacosanyl)-β-D-mannosyl phosphate
Synonyms
  • MPM C31
LM ID
LMPK01000059
Formula
C37H75O9P
Exact Mass
Calculate m/z
694.514873
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)
UEKNJOPNIRUJDK-CGLSNJQRSA-N
InChi (Click to copy)
InChI=1S/C37H75O9P/c1-7-8-9-10-16-28(2)17-11-18-29(3)19-12-20-30(4)21-13-22-31(5)23-14-24-32(6)25-15-26-44-47(42,43)46-37-36(41)35(40)34(39)33(27-38)45-37/h28-41H,7-27H2,1-6H3,(H,42,43)/t28-,29-,30-,31-,32-,33+,34+,35-,36-,37-/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)CCCCCC

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
52929803

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 1
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 735.24
Topological Polar Surface Area 147.98
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 10.70
Molar Refractivity 193.25

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Created at
-
Updated at
31st Aug 2021