Structure Database (LMSD)

Common Name
Halistanol sulfonic acid E
Systematic Name
(5α)-15α-hydroxy-24,25-dimethylcholestane-2β,3α,6α-triyl tris(hydrogen sulfate)
Synonyms
  • Halistanol sulfate E
LM ID
LMST05020050
Formula
C29H52O13S3
Exact Mass
Calculate m/z
704.257011
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Epipolasis (#745414)
Demospongiae (#6042)
Halistanol Sulfates A-E, New Steroid Sulfates, from a Marine Sponge, Epipolasis sp,
Tetrahedron, 1992

String Representations

InChiKey (Click to copy)
KLKUVWUOOYCGDW-SKZMTPNBSA-N
InChi (Click to copy)
InChI=1S/C29H52O13S3/c1-16(8-9-17(2)27(3,4)5)20-13-22(30)26-18-12-23(40-43(31,32)33)21-14-24(41-44(34,35)36)25(42-45(37,38)39)15-29(21,7)19(18)10-11-28(20,26)6/h16-26,30H,8-15H2,1-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/t16-,17?,18-,19+,20-,21-,22+,23+,24+,25+,26-,28-,29-/m1/s1
SMILES (Click to copy)
O=S(O)(O[C@H]1C[C@]2([C@]3([H])[C@@H](O)C[C@]([H])([C@H](C)CCC(C)C(C)(C)C)[C@@]3(C)CC[C@]2([H])[C@]2(C)[C@]1([H])C[C@H](OS(=O)(O)=O)[C@@H](OS(=O)(O)=O)C2)[H])=O

Other Databases

PubChem CID
20056027

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 4
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 630.62
Topological Polar Surface Area 211.03
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 13
logP 9.40
Molar Refractivity 165.42

Admin

Created at
6th Sep 2020
Updated at
6th Sep 2020