Structure Database (LMSD)

Common Name
1-(O-alpha-D-mannopyranosyl)-(1,3R,25S,27R)-octacosanetetrol
Systematic Name
1-(O-α-D-mannopyranosyl)-(1,3R,25S,27R)-octacosanetetrol
Synonyms
LM ID
LMFA13010016
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

Comments
Submitted by Henry Boumann, Netherlands

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dulcicalothrix desertica (#32056)
Cyanophyceae (#3028117)
Heterocyst glycolipids from nitrogen-fixing cyanobacteria other than nostocaceae,
Phytochemistry, 1998

String Representations

InChiKey (Click to copy)
YTSUVFCOVQACBU-YEWMRRCZSA-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)CC[C@H](O)CCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)C

Other Databases

PubChem CID
102318038

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

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Created at
-
Updated at
9th Apr 2021