Structure Database (LMSD)

Common Name
amaralin
Systematic Name
(1aR,1bS,2R,3aS,6aR,7aS,8R,8aS)-8-hydroxy-2,7a-dimethyl-6-methylidene-1a,1b,2,3,3a,6a,7,7a,8,8a-decahydrooxireno[1,2]azuleno[6,5-b]furan-5(6H)-one
Synonyms
  • Amaralin
LM ID
LMPR0103420002
Status
Active
Exact Mass
Calculate m/z
264.13616
Formula
C15H20O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Pseudoguaiane sesquiterpenoids [PR010342]

String Representations

InChiKey (Click to copy)
XPNBRTWIMIGGMT-MIPSWGQUSA-N
InChi (Click to copy)
InChI=1S/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3/t6-,8-,9+,10-,11-,12-,13+,15+/m1/s1
SMILES (Click to copy)
O1[C@@]2([H])C[C@@H](C)[C@]3([H])[C@H]4O[C@H]4[C@H](O)[C@@]3(C)C[C@]2([H])C(=C)C1=O

References

Other Databases

KEGG ID
C09291
CHEBI ID
2620
PubChem CID
100302

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 248.50
Topological Polar Surface Area 61.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 2.42
Molar Refractivity 69.22

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Created at
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Updated at
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