Structure Database (LMSD)
Common Name
Hipposterol
Systematic Name
5,6-seco-cholest-7-en-3β,5β,6-triol
Synonyms
LM ID
LMST01010294
Formula
Exact Mass
Calculate m/z
420.360345
Sum Composition
Status
Active
3D model of Hipposterol
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
Hippospongia communis
(#119431)
Demospongiae
(#6042)
Marine Sterols,
Nat Prod Rep, 1991
Nat Prod Rep, 1991
DOI:
10.1039/NP9910800465
String Representations
InChiKey (Click to copy)
IQSTZRCIVTWSDM-XLPQHYNXSA-N
InChi (Click to copy)
InChI=1S/C27H48O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h13,18-20,22-25,28-30H,6-12,14-17H2,1-5H3/b21-13-/t19-,20+,22-,23+,24+,25+,26-,27-/m1/s1
SMILES (Click to copy)
C1(=C/CO)\[C@]2([H])CC[C@]([H])([C@@](C)([H])CCCC(C)C)[C@@]2(C)CC[C@]\1([H])[C@@]1(C)CC[C@H](O)C[C@@H]1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
3
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
462.31
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
6.58
Molar Refractivity
125.55
Admin
Created at
-
Updated at
25th May 2021