Structure Database (LMSD)

Common Name
Linckoside J
Systematic Name
(25S)-3-O-(β-D-xylopyranosyl)-cholest-4-ene-3β,6β,8,15α,16β,26-hexaol
Synonyms
LM ID
LMST05050043
Formula
C32H54O10
Exact Mass
Calculate m/z
598.3717
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Other Steroid conjugates [ST0505]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Linckia laevigata (#109185)
Asteroidea (#7588)
Two new polyhydroxylated steroidal glycosides from the starfish Culcita novaeguineae,
J Nat Prod, 2020
Pubmed ID: 33336584

String Representations

InChiKey (Click to copy)
ZRYSASIWKHAITO-SQDPVVMPSA-N
InChi (Click to copy)
InChI=1S/C32H54O10/c1-16(14-33)6-5-7-17(2)23-25(37)26(38)28-31(23,4)11-9-22-30(3)10-8-18(12-19(30)20(34)13-32(22,28)40)42-29-27(39)24(36)21(35)15-41-29/h12,16-18,20-29,33-40H,5-11,13-15H2,1-4H3/t16-,17+,18-,20+,21+,22+,23-,24-,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC[C@@H](CO)C)[C@@H](O)[C@H](O)[C@@]4([H])[C@]3(O)C[C@@H](O)C2=C[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C1

Other Databases

PubChem CID
162999908

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 585.62
Topological Polar Surface Area 182.37
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 10
logP 4.00
Molar Refractivity 158.31

Admin

Created at
21st Dec 2020
Updated at
19th Feb 2024