Structure Database (LMSD)

Common Name
Arborinol
Systematic Name
Synonyms
LM ID
LMPR0106200008
Status
Active
Exact Mass
Calculate m/z
426.386165
Formula
C30H50O
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Neohopane, fernane, adianane and filicane triterpenoids [PR010620]

String Representations

InChiKey (Click to copy)
VWYANPOOORUCFJ-CFHAFXOMSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25+,27+,28-,29-,30+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3=CC[C@]4(C)[C@@]5([H])CC[C@@H](C(C)C)[C@]5(C)CC[C@@]4(C)[C@]3([H])CC[C@@]2([H])C(C)(C)[C@@H]1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Glycosmis pentaphylla (#76967)
Magnoliopsida (#3398)
The complete structure of the triterpene arborinol.,
Tetrahedron Lett, 1965
Pubmed ID: 5852037

Other Databases

PubChem CID
12305177

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 471.91
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.31
Molar Refractivity 131.16

Admin

Created at
27th Mar 2023
Updated at
27th Mar 2023