Structure Database (LMSD)
Common Name
geodisterol-O-sulfite
Systematic Name
19-nor-24E-ethylidene-cholesta-1,3,5(10)-trien-3,16β,20S-triol 3-sulfate
Synonyms
- (16S,20S,24E)-16,20- dihydroxy-19-norstigmasta-1,3,5(10),24(28)-tetraen-3-yl sulfate
LM ID
LMST01040193
Formula
Exact Mass
Calculate m/z
506.270212
Sum Composition
Status
Curated
3D model of geodisterol-O-sulfite
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
unclassified Topsentia
(#2622176)
Demospongiae
(#6042)
Marine natural products.,
Nat Prod Rep, 2011
Nat Prod Rep, 2011
Pubmed ID:
21152619
String Representations
InChiKey (Click to copy)
BGCSDXFDUOTODX-NMDKGTOKSA-N
InChi (Click to copy)
InChI=1S/C28H42O6S/c1-6-18(17(2)3)11-14-28(5,30)26-25(29)16-24-23-9-7-19-15-20(34-35(31,32)33)8-10-21(19)22(23)12-13-27(24,26)4/h6,8,10,15,17,22-26,29-30H,7,9,11-14,16H2,1-5H3,(H,31,32,33)/b18-6+/t22-,23-,24+,25+,26+,27+,28+/m1/s1
SMILES (Click to copy)
C1C2[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@](O)(C)CC/C(=C\C)/C(C)C)[C@@H](O)C[C@@]4([H])[C@]3([H])CCC=2C=C(OS(O)(=O)=O)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
4
Aromatic Rings
1
Rotatable Bonds
7
Van der Waals Molecular Volume
493.31
Topological Polar Surface Area
104.06
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
7.27
Molar Refractivity
137.50
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Updated at
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