Structure Database (LMSD)

Common Name
Arborane
Systematic Name
Synonyms
LM ID
LMPR0106210004
Status
Active
Exact Mass
Calculate m/z
412.4069
Formula
C30H52
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]
Arborinane and stictane triterpenoids [PR010621]

String Representations

InChiKey (Click to copy)
UFBGZWVLKQSSJS-DEJKXBRXSA-N
InChi (Click to copy)
InChI=1S/C30H52/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h20-25H,9-19H2,1-8H3/t21-,22-,23+,24-,25-,27+,28-,29-,30+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3([H])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)C1

References

Other Databases

PubChem CID
12305171

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 465.76
Topological Polar Surface Area 0.00
Hydrogen Bond Donors
Hydrogen Bond Acceptors
logP 9.13
Molar Refractivity 129.28

Admin

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