Structure Database (LMSD)
Common Name
Taraxastane-3beta,16beta,20beta-triol
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Taraxastane-3beta,16beta,20beta-triol
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
Level 4 Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Eclipta alba
(#2448053)
Magnoliopsida
(#3398)
Triterpenoids.,
Nat Prod Rep, 2000
Nat Prod Rep, 2000
Pubmed ID:
11072894
String Representations
InChiKey (Click to copy)
XJQXKBUWPZIOBA-SOPKDLBESA-N
InChi (Click to copy)
InChI=1S/C30H52O3/c1-18-24-19-9-10-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,6)29(19,7)17-23(32)27(24,5)15-16-30(18,8)33/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20?,21?,22-,23-,24+,26-,27+,28+,29+,30-/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3CC[C@]4([H])[C@@]5([H])[C@H](C)[C@@](C)(O)CC[C@]5(C)[C@@H](O)C[C@@]4(C)[C@]3(C)CCC2C(C)(C)[C@H]1O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
5
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
492.13
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
7.05
Molar Refractivity
135.06
Admin
Created at
-
Updated at
23rd Jul 2021