Structure Database (LMSD)

Common Name
Isoxeniaphyllenol
Systematic Name
Synonyms
LM ID
LMPR0104420003
Formula
C20H32O
Exact Mass
Calculate m/z
288.245315
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Xenicane and xeniaphyllane diterpenoids [PR010442]

String Representations

InChiKey (Click to copy)
BLKYNXQZVZSPOH-PITHWRBHSA-N
InChi (Click to copy)
InChI=1S/C20H32O/c1-15-8-6-9-16(2)17-14-20(5,18(17)11-10-15)13-7-12-19(3,4)21/h7-8,12,17-18,21H,2,6,9-11,13-14H2,1,3-5H3/b12-7+,15-8+/t17-,18-,20-/m1/s1
SMILES (Click to copy)
[C@@]12([C@@](C/C=C/C(O)(C)C)(C)C[C@]1([H])C(=C)CCC=C(C)CC2)[H]

Other Databases

CHEBI ID
193187
PubChem CID
21603671

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 330.71
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 5.71
Molar Refractivity 91.64

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Updated at
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