Structure Database (LMSD)

Common Name
elisabethatriene
Systematic Name
(1R,4S,4aR)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-7-methylidene-1,2,3,4,4a,5,6,7-octahydronaphthalene
Synonyms
LM ID
LMPR0104410003
Formula
C20H32
Exact Mass
Calculate m/z
272.2504
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Amphilectane, cycloamphilectane, adociane and neoamphilectane diterpenoids [PR010441]

String Representations

InChiKey (Click to copy)
DTMNMDQQDKQKIE-INDMIFKZSA-N
InChi (Click to copy)
InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-19H,3,6,8-12H2,1-2,4-5H3/t16-,17-,18+,19+/m0/s1
SMILES (Click to copy)
C1[C@@]2([H])C(=CC(=C)C1)[C@@]([H])([C@@H](C)CC/C=C(/C)\C)CC[C@@H]2C

Other Databases

CHEBI ID
52461
PubChem CID
9965325

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 2
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 321.92
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 6.31
Molar Refractivity 89.66

Admin

Created at
-
Updated at
-