Structure Database (LMSD)

Common Name
1-(O-alpha-D-mannopyranosyl)-(1,3R,29S,31R)-dotriacontanetetrol
Systematic Name
1-(O-α-D-mannopyranosyl)-(1,3R,29S,31R)-dotriacontanetetrol
Synonyms
LM ID
LMFA13010018
Formula
C38H76O9
Exact Mass
Calculate m/z
676.548935
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
Chlorogloeopsis fritschii (#1124)
Cyanophyceae (#3028117)
Heterocyst glycolipids from nitrogen-fixing cyanobacteria other than nostocaceae,
Phytochemistry, 1998

String Representations

InChiKey (Click to copy)
QJUZTIGXFRDBDT-FITOQWKKSA-N
InChi (Click to copy)
InChI=1S/C38H76O9/c1-31(40)29-33(42)26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-32(41)27-28-46-38-37(45)36(44)35(43)34(30-39)47-38/h31-45H,2-30H2,1H3/t31-,32-,33+,34-,35-,36+,37+,38+/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)CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)C

Other Databases

PubChem CID
102318040

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 1
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 732.71
Topological Polar Surface Area 162.14
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 9
logP 9.30
Molar Refractivity 193.15

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Created at
-
Updated at
9th Apr 2021