Structure Database (LMSD)

Common Name
Kurilensoside G
Systematic Name
(25S)-3β-(β-D-xylopyranosyloxy)-cholest-5-en-4β,5α,8,15α,16β,26-pentol
Synonyms
  • (25S)-3-O-(beta-D-xylopyranosyl)-cholest-5-en-3beta,4beta,8,15alpha,16beta,26-hexol
LM ID
LMST05050016
Formula
Exact Mass
Calculate m/z
598.3717
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Hippasteria (#136939)
Asteroidea (#7588)
Steroidal monoglycosides from the Far Eastern starfish Hippasteria kurilensis and hypothetic pathways of polyhydroxysteroid biosynthesis in starfish.,
Steroids, 2009
Pubmed ID: 19059276

String Representations

InChiKey (Click to copy)
BAPIUISJCSENCQ-JMPVZICJSA-N
InChi (Click to copy)
InChI=1S/C32H54O10/c1-16(14-33)6-5-7-17(2)22-25(37)26(38)28-31(22,4)12-10-21-30(3)11-9-20(23(35)18(30)8-13-32(21,28)40)42-29-27(39)24(36)19(34)15-41-29/h8,16-17,19-29,33-40H,5-7,9-15H2,1-4H3/t16-,17+,19+,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)CC=C2[C@@H](O)[C@@H](O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)C1

Other Databases

PubChem CID

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
-
Updated at
16th Feb 2024