Structure Database (LMSD)

P O OH O O HO HO O OH OH
Common Name
Mannosyl-1beta-phosphomycoketide C30
Systematic Name
(4S,8S,12S,16S,20S-Pentamethylpentacosanyl)-β-D-mannosyl phosphate
Synonyms
  • MPM C30
LM ID
LMPK01000058
Formula
C36H73O9P
Exact Mass
Calculate m/z
680.499223
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)
VRRCSSDFDKJMMB-ONPHXUHOSA-N
InChi (Click to copy)
InChI=1S/C36H73O9P/c1-7-8-9-15-27(2)16-10-17-28(3)18-11-19-29(4)20-12-21-30(5)22-13-23-31(6)24-14-25-43-46(41,42)45-36-35(40)34(39)33(38)32(26-37)44-36/h27-40H,7-26H2,1-6H3,(H,41,42)/t27-,28-,29-,30-,31-,32+,33+,34-,35-,36-/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)CCCCC

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
52929802

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 1
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 717.94
Topological Polar Surface Area 147.98
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 10.31
Molar Refractivity 188.63

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Created at
-
Updated at
31st Aug 2021