Structure database (LMSD)

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LM IDLMPR0103320001
Common NameMacrophyllic acid A
Systematic Name-
Synonyms-
Exact Mass
234.1620 (neutral)    Calculate m/z:
FormulaC15H22O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Rearranged eudesmane sesquiterpenoids [PR010332]
PubChem CID15886996
InChIKeyCFUISBDJXHZKJK-OBLPCYNLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H22O2/c1-11-4-3-8-15(2)9-7-12(10-13(11)15)5-6-14(16)17/h5-6,12H,3-4,7-10H2,1-2H3,(H,16,17)/b6-5+/t12-,15-/m1/s1
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SMILES
C1C[C@]2(C)CC[C@@H](/C=C/C(=O)O)CC2=C(C)C1
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StatusActive
ReferencesFraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 2000, 17, 483-504.
Calculated physicochemical properties (?):
 Heavy Atoms17Rings2Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
253.00Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP3.93Molar
Refractivity
68.77