Structure Database (LMSD)

Common Name
6-O-(13-methyl-myristoyl)-6'-O-13-methyl-myristoyltrehalose
Systematic Name
6-O-(13-methyl-tetradecanoyl)-6'-O-(13-methyl-tetradecanoyl)-α,α-trehalose
Synonyms
  • Maradolipid
  • Mar 15:0/15:0
LM ID
LMSL03001300
Formula
C42H78O13
Exact Mass
Calculate m/z
790.544245
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)
UFBDFGCKKZSRRR-NVUILYMWSA-N
InChi (Click to copy)
InChI=1S/C42H78O13/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-33(43)51-27-31-35(45)37(47)39(49)41(53-31)55-42-40(50)38(48)36(46)32(54-42)28-52-34(44)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h29-32,35-42,45-50H,5-28H2,1-4H3/t31-,32-,35-,36-,37+,38+,39-,40-,41-,42-/m1/s1
SMILES (Click to copy)
O([C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CCCCCCCCCCCC(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
171119113

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 2
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 819.43
Topological Polar Surface Area 205.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 9.03
Molar Refractivity 213.72

Admin

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