Structure Database (LMSD)

Common Name
6-O-(15-methyl-palmitoyl)-6'-O-oleoyltrehalose
Systematic Name
6-O-(15-methyl-hexadecanoyl)-6'-O-(9Z-octadecenoyl)-α,α-trehalose
Synonyms
  • Maradolipid
  • Mar 17:0/18:1
LM ID
LMSL03001305
Formula
C47H86O13
Exact Mass
Calculate m/z
858.606845
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)
PMQOGNIUNGYTMM-CXSOGDFXSA-N
InChi (Click to copy)
InChI=1S/C47H86O13/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-38(48)56-33-36-40(50)42(52)44(54)46(58-36)60-47-45(55)43(53)41(51)37(59-47)34-57-39(49)32-29-26-23-20-17-14-15-18-21-24-27-30-35(2)3/h11-12,35-37,40-47,50-55H,4-10,13-34H2,1-3H3/b12-11-/t36-,37-,40-,41-,42+,43+,44-,45-,46-,47-/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(CCCCCCCCCCCCCC(C)C)=O)O1

Other Databases

PubChem CID
171119115

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 2
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 903.29
Topological Polar Surface Area 205.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 10.90
Molar Refractivity 236.78

Admin

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