Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST05050011
Common NameAsteriidoside L
Systematic Name3β-(β-D-xylopyranosyloxy)-6β,8β,15α-trihydroxy-campest-22E-en-28-yl sulfate
Synonyms-
Exact Mass
676.3493 (neutral)    Calculate m/z:
FormulaC33H56O12S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassOther Steroid conjugates [ST0505]
PubChem CID52931562
InChIKeyHOPGMEPQEXMAFV-DZHKRNPFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C33H56O12S/c1-17(2)19(15-44-46(40,41)42)7-6-18(3)21-13-23(34)29-32(21,5)11-9-26-31(4)10-8-20(12-22(31)24(35)14-33(26,29)39)45-30-28(38)27(37)25(36)16-43-30/h6-7,17-30,34-39H,8-16H2,1-5H3,(H,40,41,42)/b7-6+/t18-,19+,20+,21-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+/m1/s1
Click to highlight InChI
SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@@H](COS(=O)(O)=O)C(C)C)C[C@H](O)[C@@]4([H])[C@]3(O)C[C@@H](O)[C@@]2([H])C[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C1
Click to highlight SMILES
StatusActive
ReferencesStarfish Saponins. 55. Isolation, Structure Elucidation, and Biological Activity of the Steroid Oligoglycosides From an Antarctic Starfish of the Family Asteriidae
J Nat Prod. 1998
DOI: 10.1021/np970500e
PMID: 9834144
Calculated physicochemical properties (?):
 Heavy Atoms46Rings5Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
639.01Topological Polar
Surface Area
205.51Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
12
 logP5.92Molar
Refractivity
171.21