Structure Database (LMSD)

Common Name
Lanceolitol A3
Systematic Name
D-myo-inositol-2-O-14-methylpentadecanoyl-1-O-β-D-xylopyranoside
Synonyms
LM ID
LMFA13000003
Formula
C27H50O11
Exact Mass
Calculate m/z
550.335316
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty acyl glycosides [FA13]
Other Fatty acyl glycosides [FA1300]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Solanum lanceolatum (#329782)
Magnoliopsida (#3398)
Myo-inositol-derived glycolipids with anti-inflammatory activity from Solanum lanceolatum.,
J Nat Prod, 2005
Pubmed ID: 16038543

String Representations

InChiKey (Click to copy)
JCSVZMVKNJKNIY-SGCBNLSYSA-N
InChi (Click to copy)
InChI=1S/C27H50O11/c1-16(2)13-11-9-7-5-3-4-6-8-10-12-14-18(29)37-25-22(33)20(31)21(32)23(34)26(25)38-27-24(35)19(30)17(28)15-36-27/h16-17,19-28,30-35H,3-15H2,1-2H3/t17-,19+,20+,21+,22-,23-,24-,25-,26+,27+/m1/s1
SMILES (Click to copy)
C(=O)(CCCCCCCCCCCCC(C)C)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)CO1

Other Databases

PubChem CID
101746961

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 2
Aromatic Rings
Rotatable Bonds 17
Van der Waals Molecular Volume 544.99
Topological Polar Surface Area 188.44
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 3.67
Molar Refractivity 142.39

Admin

Created at
17th Mar 2025
Updated at
17th Mar 2025