Structure Database (LMSD)

O H H OH OH O O O
Common Name
alatolide
Systematic Name
(1E,4Z)-14,15-dihydroxy-8α-(2-methylpropanoyloxy)germacra-1(10),4,11(13)-trieno-12,6α-lactone
Synonyms
  • Alatolide
LM ID
LMPR0103090013
Formula
C19H26O6
Exact Mass
Calculate m/z
350.17294
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]
C15 isoprenoids (sesquiterpenes) [PR0103]
Germacrane sesquiterpenoids [PR010309]

String Representations

InChiKey (Click to copy)
IAKJNLGPQQXWAV-YINPGZOOSA-N
InChi (Click to copy)
InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5-,14-8-/t15-,16+,17+/m0/s1
SMILES (Click to copy)
[C@]12([H])C(=C)C(O[C@]1([H])C=C(CO)CCC=C(CO)C[C@@H]2OC(=O)C(C)C)=O

References

Other Databases

KEGG ID
C09290
CHEBI ID
2542
PubChem CID
5281421

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 2
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 352.08
Topological Polar Surface Area 95.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.82
Molar Refractivity 93.42

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Created at
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Updated at
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