Structure Database (LMSD)

Common Name
Isoarborinol
Systematic Name
Synonyms
LM ID
LMPR0106200009
Status
Active
Exact Mass
Calculate m/z
426.386165
Formula
C30H50O
Show lipids differing only in stereochemistry/bond geometry
Download as...
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-MBVQSDBHSA-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)
Studies on Indian Medicinal Plants. Part X. Isolation of Neutral Components from Glycosmis Arborea (Roxb.) DC.,
J INd Chem Soc, 1964

Other Databases

KEGG ID
C16973
CHEBI ID
80835
PubChem CID
12305182

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

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