Structure Database (LMSD)

Common Name
Assimiloside A
Systematic Name
16-(β-d-xylopyranosyl-(1-6)-β-d-xylopyranosyl-(1-2)]-β-d-glucopyranosyl)-26R-hydroxy-hexadeca-4R-olide
Synonyms
LM ID
LMFA07040197
Formula
C44H80O17
Exact Mass
Calculate m/z
880.539555
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Hymeniacidon (#6065)
Demospongiae (#6042)
Assimiloside A, a Glycolipid with Immunomodulatory Activity from the Northwestern Pacific Marine Sponge Hymeniacidon assimilis.,
J Nat Prod, 2023
Pubmed ID: 37535457

String Representations

InChiKey (Click to copy)
VPMONRMBDUFULE-BYGQFRKZSA-N
InChi (Click to copy)
InChI=1S/C44H80O17/c1-2-28(45)19-15-11-7-6-10-13-17-21-29(20-16-12-8-4-3-5-9-14-18-22-30-23-24-34(48)58-30)59-44-41(61-43-40(54)36(50)32(47)26-56-43)38(52)37(51)33(60-44)27-57-42-39(53)35(49)31(46)25-55-42/h28-33,35-47,49-54H,2-27H2,1H3/t28-,29?,30-,31-,32-,33-,35+,36+,37-,38+,39-,40-,41-,42+,43+,44-/m1/s1
SMILES (Click to copy)
O1C(=O)CC[C@H]1CCCCCCCCCCCC(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)O1)CCCCCCCCC[C@H](O)CC

Other Databases

PubChem CID
171117720

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 4
Aromatic Rings
Rotatable Bonds 30
Van der Waals Molecular Volume 867.11
Topological Polar Surface Area 272.03
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 7.81
Molar Refractivity 229.31

Admin

Created at
7th Aug 2023
Updated at
7th Aug 2023