Structure Database (LMSD)

Common Name
Taraxastane-3beta,16beta,20beta-triol
Systematic Name
Synonyms
LM ID
LMPR0106180001
Formula
C30H52O3
Exact Mass
Calculate m/z
460.391645
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Taraxastane, ursane and bauerane triterpenoids [PR010618]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Eclipta alba (#2448053)
Magnoliopsida (#3398)
Triterpenoids.,
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
42608292

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

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Created at
-
Updated at
23rd Jul 2021