Structure Database (LMSD)

Common Name
6-O-(13-methyl-myristoyl)-6'-O-16-methyl-palmitoyltrehalose
Systematic Name
6-O-(13-methyl-tetradecanoyl)-6'-O-(15-methyl-hexadecanoyl)-α,α-trehalose
Synonyms
  • Maradolipid
  • Mar 15:0/17:0
LM ID
LMSL03001306
Formula
C44H82O13
Exact Mass
Calculate m/z
818.575545
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
Caenorhabditis elegans (#6239)
Chromadorea (#119089)
UHPLC-IM-Q-ToFMS analysis of maradolipids, found exclusively in Caenorhabditis elegans dauer larvae.,
Anal Bioanal Chem, 2021
Pubmed ID: 33575816

String Representations

InChiKey (Click to copy)
FLMZYRIQUSBEKV-MWHATQTKSA-N
InChi (Click to copy)
InChI=1S/C44H82O13/c1-31(2)25-21-17-13-9-6-5-7-11-15-19-23-27-35(45)53-29-33-37(47)39(49)41(51)43(55-33)57-44-42(52)40(50)38(48)34(56-44)30-54-36(46)28-24-20-16-12-8-10-14-18-22-26-32(3)4/h31-34,37-44,47-52H,5-30H2,1-4H3/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1
SMILES (Click to copy)
O([C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CCCCCCCCCCCCCC(C)C)=O)O1)[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CCCCCCCCCCCC(C)C)O1

Other Databases

PubChem CID
171119114

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 2
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 854.03
Topological Polar Surface Area 205.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 9.81
Molar Refractivity 222.95

Admin

Created at
25th Feb 2021
Updated at
25th Feb 2021