Structure database (LMSD)

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LM IDLMPR0103540002
Common NameFlakinin A
Systematic Name-
Synonyms-
Exact Mass
280.1311 (neutral)    Calculate m/z:
FormulaC15H20O5
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Picrotoxane sesquiterpenoids [PR010354]
PubChem CID10588810
InChIKeyARTRGGOHXKOVOA-MPGIMBTLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H20O5/c1-5(2)8-9-10-7(19-14(9)18)4-6-13(17)20-12(11(8)16)15(6,10)3/h5-12,16H,4H2,1-3H3/t6-,7-,8+,9+,10+,11-,12-,15+/m1/s1
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SMILES
[C@]12([H])OC(=O)[C@@]3([H])C[C@@H]4[C@]([H])([C@@]13C)[C@@H](C(=O)O4)[C@H](C(C)C)[C@H]2O
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StatusActive
ReferencesFraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 2001, 18, 650-673.
Calculated physicochemical properties (?):
 Heavy Atoms20Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
257.29Topological Polar
Surface Area
76.97Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP1.60Molar
Refractivity
68.82