Structure Database (LMSD)

Common Name
Halistanol sulfonic acid B
Systematic Name
(5α)-27-norcholest-25en-2β,3α,6α-triyl tris(hydrogen sulfate)
Synonyms
  • Halistanol sulfate B
LM ID
LMST05020048
Formula
C26H44O12S3
Exact Mass
Calculate m/z
644.199496
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

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)
GOZCNGYUUBBJHI-DVOUHLLHSA-N
InChi (Click to copy)
InChI=1S/C26H44O12S3/c1-5-6-7-8-16(2)18-9-10-19-17-13-22(36-39(27,28)29)21-14-23(37-40(30,31)32)24(38-41(33,34)35)15-26(21,4)20(17)11-12-25(18,19)3/h5,16-24H,1,6-15H2,2-4H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19+,20+,21-,22+,23+,24+,25-,26-/m1/s1
SMILES (Click to copy)
O=S(O)(O[C@H]1C[C@]2([C@]3([H])CC[C@]([H])([C@H](C)CCCC=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
20056021

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 4
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 567.29
Topological Polar Surface Area 190.80
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 12
logP 9.03
Molar Refractivity 149.72

Admin

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