Structure Database (LMSD)

OH O OH O OH OH OH O OH O HO O HO O H H
Common Name
Hesperuside B
Systematic Name
7-O-(6-O-methyl-β-D-galactofuranosyl)-16-O-(3-O-methyl-β-D-galactopyranosyl)-cholest-8(14)-en-3α,6β,7β,16αtetrol
Synonyms
LM ID
LMST05050033
Formula
C41H70O14
Exact Mass
Calculate m/z
786.47656
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
NGFVQGAMMXFKFO-YPPQLWNWSA-N
InChi (Click to copy)
InChI=1S/C41H70O14/c1-19(2)9-8-10-20(3)29-26(52-39-34(49)37(51-7)31(46)27(17-42)53-39)16-23-28-22(12-14-41(23,29)5)40(4)13-11-21(43)15-24(40)30(45)36(28)55-38-33(48)32(47)35(54-38)25(44)18-50-6/h19-22,24-27,29-39,42-49H,8-18H2,1-7H3/t20-,21-,22+,24-,25-,26-,27-,29+,30+,31+,32-,33-,34-,35+,36-,37+,38+,39-,40-,41+/m1/s1
SMILES (Click to copy)
C1C[C@@H](O)C[C@]2([H])[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H]([C@@H](COC)O)O3)C3=C4C[C@@H](O[C@H]5[C@H](O)[C@@H](OC)[C@@H](O)[C@@H](CO)O5)[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Craspidaster hesperus (#1246603)
Asteroidea (#7588)
Three New Cytotoxic Polyhydroxysteroidal Glycosides from Starfish Craspidaster hesperus.,
Mar Drugs, 2016
Pubmed ID: 27775561

Other Databases

PubChem CID
163111512

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 764.12
Topological Polar Surface Area 221.36
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 5.98
Molar Refractivity 206.29

Admin

Created at
6th Jul 2020
Updated at
4th Feb 2021