Structure Database (LMSD)

Common Name
1-(O-6-O-methyl-beta-D-glucopyranose)-3,25,27-octacosanetriol
Systematic Name
1-(O-6-O-methyl-β-D-glucopyranose)-3,25,27-octacosanetriol
Synonyms
LM ID
LMFA13010151
Formula
C34H68O9
Exact Mass
Calculate m/z
620.486335
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty acyl glycosides [FA13]
Fatty acyl glycosides of mono- and disaccharides [FA1301]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Calothrix (#1186)
Cyanophyceae (#3028117)
A novel heterocyst glycolipid detected in a pelagic N2-fixing cyanobacterium of the genus Calothrix,
Organic Geochemistry, 2018

String Representations

InChiKey (Click to copy)
YTSUVFCOVQACBU-WHSFCVTESA-N
InChi (Click to copy)
InChI=1S/C34H68O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27-41H,2-26H2,1H3/t27?,28?,29?,30-,31-,32+,33-,34-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)CCC(O)CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)C

Other Databases

PubChem CID
138454232

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 1
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 663.51
Topological Polar Surface Area 162.14
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 9
logP 7.74
Molar Refractivity 174.68

Admin

Created at
-
Updated at
24th Mar 2021