Structure Database (LMSD)

Common Name
1-O-alpha-D-glucopyranosyl-1,2-eicosandiol
Systematic Name
1-O-α-D-glucopyranosyl-1,2-eicosandiol
Synonyms
LM ID
LMFA13010005
Status
Active
Exact Mass
Calculate m/z
476.371305
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)
NNSQMUPTXPAGLB-UJAKZALTSA-N
InChi (Click to copy)
InChI=1S/C26H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(28)20-32-26-25(31)24(30)23(29)22(19-27)33-26/h21-31H,2-20H2,1H3/t21?,22-,23-,24+,25-,26+/m1/s1
SMILES (Click to copy)
OC(CCCCCCCCCCCCCCCCCC)CO[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

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 33
Rings 1
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 507.53
Topological Polar Surface Area 121.68
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 6.10
Molar Refractivity 133.94

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Created at
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Updated at
13th Sep 2021