Structure Database (LMSD)

Common Name
7alpha,11alpha-Dihydroxy-4(13),8-coloratadien-12,11-olide
Systematic Name
Synonyms
LM ID
LMPR0103380001
Formula
C15H20O4
Exact Mass
Calculate m/z
264.13616
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Discopodium penninervium (#481609)
Magnoliopsida (#3398)
Constituents of the stem bark of Discopodium penninervium and their LTB4 and COX-1 and -2 inhibitory activities.,
Phytochemistry, 2008
Pubmed ID: 18086481

String Representations

InChiKey (Click to copy)
RKXFCMNFPWEQDW-AKHPIHOKSA-N
InChi (Click to copy)
InChI=1S/C15H20O4/c1-7-4-5-15(3)9(8(7)2)6-10(16)11-12(15)14(18)19-13(11)17/h7,9-10,14,16,18H,2,4-6H2,1,3H3/t7-,9-,10+,14+,15-/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3[C@@](O)([H])OC(=O)C=3[C@]([H])(O)C[C@@]2([H])C(=C)[C@@]1([H])C

Other Databases

CHEBI ID
187286
PubChem CID
42608152

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 258.22
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 2.10
Molar Refractivity 69.91

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Updated at
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