Structure Database (LMSD)
Common Name
Halistanol sulfonic acid H
Systematic Name
(5α)-ergosta-25-ene-(2β,3α,6α-triyl tris(hydrogen sulfate)
Synonyms
- (2beta,3alpha,5alpha,6alpha)-ergosta-25ene-2,3,6-triyl tris(hydrogen sulfate)
- Halistanol sulfate H
3D model of Halistanol sulfonic acid H
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Axinellida
(#1779152)
Demospongiae
(#6042)
Novel HIV-inhibitory halistanol sulfates F-H from a marine sponge, Pseudoaxinissa digitata.,
J Nat Prod, 1994
J Nat Prod, 1994
Pubmed ID:
8158159
String Representations
InChiKey (Click to copy)
UKKOBSCNEQERMS-ZGTRXXLVSA-N
InChi (Click to copy)
InChI=1S/C28H48O12S3/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-13-24(38-41(29,30)31)23-14-25(39-42(32,33)34)26(40-43(35,36)37)15-28(23,6)22(19)11-12-27(20,21)5/h17-26H,1,7-15H2,2-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/t17?,18-,19+,20-,21+,22+,23-,24+,25+,26+,27-,28-/m1/s1
SMILES (Click to copy)
O=S(O)(O[C@H]1C[C@@]2([H])[C@]3([H])CC[C@]([H])([C@H](C)CCC(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](C2)OS(=O)(O)=O)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
4
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
601.89
Topological Polar Surface Area
190.80
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
12
logP
9.67
Molar Refractivity
158.88
Admin
Created at
4th Sep 2020
Updated at
17th Sep 2024