Structure Database (LMSD)

Common Name
albaflavenone
Systematic Name
(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-one
Synonyms
  • (+)-epi-isozizaen-5-one
  • (1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-one
  • albaflavenone
LM ID
LMPR0103700006
Formula
C15H22O
Exact Mass
Calculate m/z
218.167065
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Zizaane and prezizaane sesquiterpenoids [PR010370]

String Representations

InChiKey (Click to copy)
SHUZZAXJEJPUGA-YSTXANQKSA-N
InChi (Click to copy)
InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11?,15+/m0/s1
SMILES (Click to copy)
C1[C@@H]2CC[C@]31C(C(=O)C[C@@H]3C)=C(C)C2(C)C

Other Databases

PubChem CID
25137938

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 234.49
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 3.74
Molar Refractivity 65.04

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Created at
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Updated at
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