Structure Database (LMSD)

Common Name
1-(O-alpha-D-glucopyranosyl)-25-keto-(1,3R,27R)-octacosanetriol
Systematic Name
1-(O-α-D-glucopyranosyl)-25-keto-(1,3R,27R)-octacosanetriol
Synonyms
LM ID
LMFA13010027
Formula
C34H66O9
Exact Mass
Calculate m/z
618.470685
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)
PATADSNGNXIWLE-JWKKMKLASA-N
InChi (Click to copy)
InChI=1S/C34H66O9/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/h27-28,30-37,39-41H,2-26H2,1H3/t27-,28-,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)CCCCCCCCCCCCCCCCCCCCCC(=O)C[C@H](O)C

Other Databases

PubChem CID
42607361

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 1
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 660.87
Topological Polar Surface Area 158.98
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 7.66
Molar Refractivity 173.17

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Created at
-
Updated at
9th Apr 2021