Structure Database (LMSD)

O O O O HO HO OH O O
Common Name
1-O-[(6'-O-tetradecanoyl)-a-D-glucopyranosyl]-(2-tetradecanoyloxy)-eicosan-1-ol
Systematic Name
1-O-[(6'-O-tetradecanoyl)-a-D-glucopyranosyl]-(2-tetradecanoyloxy)-eicosan-1-ol
Synonyms
LM ID
LMFA13010008
Formula
C54H104O9
Exact Mass
Calculate m/z
896.768035
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
NRUHQLRIRJUBOH-DIUQOAJDSA-N
InChi (Click to copy)
InChI=1S/C54H104O9/c1-4-7-10-13-16-19-22-23-24-25-26-29-30-33-36-39-42-47(62-50(56)44-41-38-35-32-28-21-18-15-12-9-6-3)45-61-54-53(59)52(58)51(57)48(63-54)46-60-49(55)43-40-37-34-31-27-20-17-14-11-8-5-2/h47-48,51-54,57-59H,4-46H2,1-3H3/t47?,48-,51-,52+,53-,54+/m1/s1
SMILES (Click to copy)
O(C(CCCCCCCCCCCCCCCCCC)CO[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CCCCCCCCCCCCC)O1)C(=O)CCCCCCCCCCCCC

References

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
42607342

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 1
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1004.23
Topological Polar Surface Area 133.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 16.61
Molar Refractivity 263.84

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Created at
-
Updated at
31st Aug 2021