Structure Database (LMSD)

Common Name
(+)-Armillarin
Systematic Name
(+)-5β,6α-dihydroxy-7-protoilluden-14-al
Synonyms
LM ID
LMPR0103590003
Formula
C15H22O3
Exact Mass
Calculate m/z
250.156895
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]
Illudane and protoilludane sesquiterpenoids [PR010359]

String Representations

InChiKey (Click to copy)
MCWLAYGPZHYFKK-IUBWNAFWSA-N
InChi (Click to copy)
InChI=1S/C15H22O3/c1-13(2)5-9-4-10(8-16)15(18)12(17)7-14(15,3)11(9)6-13/h4,8-9,11-12,17-18H,5-7H2,1-3H3/t9-,11+,12-,14-,15+/m1/s1
SMILES (Click to copy)
C1(C=O)=C[C@]2([H])CC(C)(C)C[C@]2([H])[C@@]2(C)C[C@@H](O)[C@@]12O

Other Databases

CHEBI ID
168760
PubChem CID
42608173

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 3
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 252.07
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.25
Molar Refractivity 68.85

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Updated at
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