Structure Database (LMSD)

Common Name
Mannosyl-1beta-phosphomycoketide C32
Systematic Name
(4S,8S,12S,16S,20S-Pentamethylheptacosanyl)-β-D-mannosyl phosphate
Synonyms
  • MPM C32
LM ID
LMPK01000057
Formula
C38H77O9P
Exact Mass
Calculate m/z
708.530523
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)
T-cell recognition of glycolipids presented by CD1 proteins.,
Glycobiology, 2006
Pubmed ID: 16597658

String Representations

InChiKey (Click to copy)
BWDAWKXFHWFXEQ-RIEBCBCMSA-N
InChi (Click to copy)
InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38-/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)CCCCCCC

Other Databases

CHEBI ID
61808
PubChem CID
11520518
PDB ID
MK0

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 1
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 752.54
Topological Polar Surface Area 147.98
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 11.09
Molar Refractivity 197.87

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Created at
-
Updated at
31st Aug 2021