Structure Database (LMSD)

H O H
Common Name
(+)-Filicenal
Systematic Name
(-)-3-filicen-23-al
Synonyms
LM ID
LMPR0106200006
Formula
C30H50O
Exact Mass
Calculate m/z
426.386165
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Neohopane, fernane, adianane and filicane triterpenoids [PR010620]

String Representations

InChiKey (Click to copy)
VDIGOFTXNYKMHY-RWLZXCKLSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-20(2)22-11-12-24-27(22,4)15-17-30(7)25-13-14-26(3)21(19-31)9-8-10-23(26)28(25,5)16-18-29(24,30)6/h19-25H,8-18H2,1-7H3/t21?,22-,23-,24-,25?,26-,27-,28+,29+,30-/m1/s1
SMILES (Click to copy)
C1C[C@@]2([H])[C@]3(C)CC[C@@]4(C)[C@]5([H])CC[C@H](C(C)C)[C@@]5(C)CC[C@]4(C)C3CC[C@]2(C)C(C=O)C1

References

Other Databases

PubChem CID
42608303

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 471.91
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 8.31
Molar Refractivity 129.67

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Created at
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Updated at
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