Structure Database (LMSD)

Common Name
dihydrophaseic acid
Systematic Name
(2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid
Synonyms
LM ID
LMPR0103050005
Status
Active
Exact Mass
Calculate m/z
282.146725
Formula



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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

String Representations

InChiKey (Click to copy)
XIVFQYWMMJWUCD-VSTJRZLJSA-N
InChi (Click to copy)
InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@](O)([C@@](OC2)(C)C[C@H]1O)/C=C/C(/C)=C\C(O)=O

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 2
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 279.37
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.40
Molar Refractivity 75.21

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Created at
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Updated at
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