Structure Database (LMSD)
Common Name
Herbasterol
Systematic Name
9-oxo-9,11-seco-5β-cholestan-2β,3α,6β,11,19-pentol
Synonyms
LM ID
LMST01010292
Formula
Exact Mass
Calculate m/z
468.34509
Sum Composition
Status
Curated
3D model of Herbasterol
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
Dysidea
(#190526)
Demospongiae
(#6042)
Marine Sterols,
Nat Prod Rep, 1991
Nat Prod Rep, 1991
DOI:
10.1039/NP9910800465
String Representations
InChiKey (Click to copy)
UWPWCNUBZQKCGV-YJJKLKRJSA-N
InChi (Click to copy)
InChI=1S/C27H48O6/c1-16(2)6-5-7-17(3)19-8-9-20(26(19,4)10-11-28)18-12-22(30)21-13-23(31)24(32)14-27(21,15-29)25(18)33/h16-24,28-32H,5-15H2,1-4H3/t17-,18+,19-,20+,21+,22-,23+,24+,26-,27-/m1/s1
SMILES (Click to copy)
[C@@]1(C)([C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]1([H])[C@]1([H])C[C@@H](O)[C@]2([H])C[C@H](O)[C@@H](O)C[C@]2(CO)C1=O)CCO
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
3
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
488.68
Topological Polar Surface Area
118.22
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
4.35
Molar Refractivity
129.77
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Updated at
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