Structure Database (LMSD)

Common Name
1-O-alpha-D-glucopyranosyl-(2-tetradecanoyloxy)-eicosan-1-ol
Systematic Name
1-O-α-D-glucopyranosyl-(2-tetradecanoyloxy)-eicosan-1-ol
Synonyms
LM ID
LMFA13010003
Status
Active
Exact Mass
Calculate m/z
686.56967
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
PMKXORXRGNPVFB-DCXRTHIBSA-N
InChi (Click to copy)
InChI=1S/C40H78O8/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-34(33-46-40-39(45)38(44)37(43)35(32-41)48-40)47-36(42)31-29-27-25-23-20-14-12-10-8-6-4-2/h34-35,37-41,43-45H,3-33H2,1-2H3/t34?,35?,37-,38?,39+,40+/m1/s1
SMILES (Click to copy)
O(C(CCCCCCCCCCCCCCCCCC)CO[C@@H]1[C@H](C(O)[C@H](O)C(CO)O1)O)C(=O)CCCCCCCCCCCCC

References

Reference
van der Meer, M et al, Arch Microbiol (2002) 178 :229-237 (DOI 10.1007/s00203-002-0449-8)
Comments
Submitted by Henry Boumann, Netherlands.

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Roseiflexus castenholzii (#120962)
Chloroflexia (#32061)
Alkane-1,2-diol-based glycosides and fatty glycosides and wax esters in Roseiflexus castenholzii and hot spring microbial mats.,
Arch Microbiol, 2002
Pubmed ID: 12189424

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 1
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 755.88
Topological Polar Surface Area 127.75
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 11.36
Molar Refractivity 198.89

Admin

Created at
-
Updated at
-