Structure database (LMSD)

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LM IDLMPR0103160001
Common Name1,13-Dihydroxy-herbertene
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 4Herbertane sesquiterpenoids [PR010316]
PubChem CID15545709
InChIKeyRWRCROWOIGNRGD-HNNXBMFYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H22O2/c1-11-5-6-13(17)12(9-11)15(10-16)8-4-7-14(15,2)3/h5-6,9,16-17H
,4,7-8,10H2,1-3H3/t15-/m0/s1
SMILESC1=CC(C)=CC([C@@]2(CO)CCCC2(C)C)=C1O
StatusActive
ReferencesFraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 2004, 21, 669-693.
Calculated physicochemical properties (?):
 Heavy Atoms17Rings2Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
242.10Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP3.43Molar
Refractivity
69.73