Structure Database (LMSD)
Common Name
eurysterol B sulfonic acid
Systematic Name
5α,6β-dihydroxy-8,19-epoxycholest-22E-en-3β-yl hydrogen sulfate
Synonyms
- (3beta,5alpha,6beta,22E)-5,6-dihydroxy-8,19-epoxycholest-22-en-3-yl hydrogen sulfate
LM ID
LMST05020035
Formula
Exact Mass
Calculate m/z
512.280777
Sum Composition
Status
Active
3D model of eurysterol B sulfonic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
QPVBWEUWNJWRLD-XPVUCKRVSA-N
InChi (Click to copy)
InChI=1S/C27H44O7S/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25/h5,7,17-23,28-29H,6,8-16H2,1-4H3,(H,30,31,32)/b7-5+/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+/m1/s1
SMILES (Click to copy)
OS(=O)(=O)O[C@@H]1C[C@]2(O)[C@H](O)C[C@]34OC[C@]2([C@@]3([H])CC[C@]2([C@@]4([H])CC[C@]2([H])[C@H](C)/C=C/CC(C)C)C)CC1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Euryspongia
(#2636866)
Demospongiae
(#6042)
Eurysterols A and B, cytotoxic and antifungal steroidal sulfates from a marine sponge of the genus Euryspongia.,
J Nat Prod, 2007
J Nat Prod, 2007
Pubmed ID:
17378608
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
5
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
491.26
Topological Polar Surface Area
115.36
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
6.97
Molar Refractivity
134.21
Admin
Created at
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Updated at
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