Structure database (LMSD)

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LM IDLMPR0104410003
Common Nameelisabethatriene
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-
Exact Mass
272.2504 (neutral)    Calculate m/z:
FormulaC20H32
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Amphilectane, cycloamphilectane, adociane and neoamphilectane diterpenoids
[PR010441]
PubChem CID9965325
CHEBI ID52461
InChIKeyDTMNMDQQDKQKIE-INDMIFKZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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
SMILESC1[C@@]2([H])C(=CC(=C)C1)[C@@]([H])([C@@H](C)CC/C=C(/C)\C)CC[C@@H]2C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings2Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
321.92Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP6.31Molar
Refractivity
89.66