Structure Database (LMSD)

Common Name
Lanceolitol B3
Systematic Name
D-myo-inositol-2-O-14-methylpentadecanoyl-1-O-β-D-glucopyranoside
Synonyms
LM ID
LMFA13000010
Formula
C28H52O12
Exact Mass
Calculate m/z
580.345881
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)
TXXNCQPRWTWBRI-LICZKFNXSA-N
InChi (Click to copy)
InChI=1S/C28H52O12/c1-16(2)13-11-9-7-5-3-4-6-8-10-12-14-18(30)39-26-23(35)21(33)22(34)24(36)27(26)40-28-25(37)20(32)19(31)17(15-29)38-28/h16-17,19-29,31-37H,3-15H2,1-2H3/t17-,19-,20+,21+,22+,23-,24-,25-,26-,27+,28+/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)[C@@H](CO)O1

Other Databases

PubChem CID
101746968

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings
Rotatable Bonds 18
Van der Waals Molecular Volume 571.08
Topological Polar Surface Area 208.67
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 3.31
Molar Refractivity 148.91

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