Structure Database (LMSD)

Common Name
alpha,alpha'-Trehalose 4,6-dioleate
Systematic Name
4-O-octadecanoyl-6-O-octadecanoyl-α-D-glucopyranosyl α-D-glucopyranoside
Synonyms
LM ID
LMSL03001273
Formula
C48H90O13
Exact Mass
Calculate m/z
874.638145
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Saccharolipids [SL]
Acyltrehaloses [SL03]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycolicibacterium fortuitum (#1766)
Actinomycetes (#1760)
Astonishing diversity of natural surfactants: 1. Glycosides of fatty acids and alcohols.,
Lipids, 2004
Pubmed ID: 15691016

String Representations

InChiKey (Click to copy)
SEYHXKPDZMCTTN-XZABEETMSA-N
InChi (Click to copy)
InChI=1S/C48H90O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(50)57-36-38-46(43(54)45(56)48(59-38)61-47-44(55)42(53)41(52)37(35-49)58-47)60-40(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-49,52-56H,3-36H2,1-2H3/t37-,38-,41-,42+,43-,44-,45-,46-,47-,48-/m1/s1
SMILES (Click to copy)
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)O1

Other Databases

PubChem CID
56940680

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 2
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 923.23
Topological Polar Surface Area 205.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 11.66
Molar Refractivity 241.56

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Created at
-
Updated at
8th Nov 2021