Structure database (LMSD)

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LM IDLMPR0103300001
Common NameCacalol
Systematic Name-
Synonyms-
Exact Mass
228.1150 (neutral)    Calculate m/z:
FormulaC15H16O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Cacalol sesquiterpenoids [PR010330]
PubChem CID14482757
InChIKeyFODSYHRFMKIVST-QMMMGPOBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H16O2/c1-8-5-4-6-11-12(8)10(3)13-9(2)7-17-15(13)14(11)16/h4,6-8,16H,
5H2,1-3H3/t8-/m0/s1
SMILESC1=CC2C(O)=C3OC=C(C)C3=C(C)C=2[C@@H](C)C1
StatusActive
ReferencesFraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 2004, 21, 669-693.
Calculated physicochemical properties (?):
 Heavy Atoms17Rings3Aromatic Rings1Rotatable Bonds0
 van der Waals
Molecular Volume
224.46Topological Polar
Surface Area
31.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP3.97Molar
Refractivity
69.19