Structure Database (LMSD)

Common Name
Mannosyl-1beta-phosphomycoketide C33
Systematic Name
(4S,8S,12S,16S,20S-Pentamethyloctacosanyl)-β-D-mannosyl phosphate
Synonyms
  • MPM C33
LM ID
LMPK01000060
Formula
C39H79O9P
Exact Mass
Calculate m/z
722.546173
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
PAXRZAOQQDPEPJ-HNGHCDQFSA-N
InChi (Click to copy)
InChI=1S/C39H79O9P/c1-7-8-9-10-11-12-18-30(2)19-13-20-31(3)21-14-22-32(4)23-15-24-33(5)25-16-26-34(6)27-17-28-46-49(44,45)48-39-38(43)37(42)36(41)35(29-40)47-39/h30-43H,7-29H2,1-6H3,(H,44,45)/t30-,31-,32-,33-,34-,35+,36+,37-,38-,39-/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)CCCCCCCC

Other Databases

PubChem CID
52929804

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 1
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 769.84
Topological Polar Surface Area 147.98
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 11.48
Molar Refractivity 202.48

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Created at
-
Updated at
31st Aug 2021