Structure Database (LMSD)

Common Name
6-O-myristoyl-6'-O-oleoyltrehalose
Systematic Name
6-O-(tetradecanoyl)-6'-O-(9Z-octadecenoyl)-α,α-trehalose
Synonyms
  • Maradolipid
  • Mar 14:0/18:1
LM ID
LMSL03001303
Formula
C44H80O13
Exact Mass
Calculate m/z
816.559895
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)
IATBGRDFXZKHHL-FDMIWPFXSA-N
InChi (Click to copy)
InChI=1S/C44H80O13/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(46)54-32-34-38(48)40(50)42(52)44(56-34)57-43-41(51)39(49)37(47)33(55-43)31-53-35(45)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33-34,37-44,47-52H,3-15,18-32H2,1-2H3/b17-16-/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(CCCCCCC/C=C\CCCCCCCC)=O)O1)[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CCCCCCCCCCCCC)=O)O1

Other Databases

PubChem CID
171119118

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 2
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 851.39
Topological Polar Surface Area 205.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 9.88
Molar Refractivity 223.00

Admin

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