Structure Database (LMSD)

Common Name
(+)-Hirusten-12-oic acid
Systematic Name
(+)-6,7-epoxy-5-hydroxy-4(15)-hirusten-12-oic acid
Synonyms
LM ID
LMPR0103730002
Status
Active
Exact Mass
Calculate m/z
280.131075
Formula
C15H20O5
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Hirsutane and rearranged hisutane sesquiterpenoids [PR010373]

String Representations

InChiKey (Click to copy)
LCFUOWBIHPHLEN-BLYYJXBTSA-N
InChi (Click to copy)
InChI=1S/C15H20O5/c1-7-10(16)11-15(19-11)5-8-4-13(2,20-12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/t8-,9-,10-,11-,13+,14+,15-/m1/s1
SMILES (Click to copy)
[C@@]12(C)C(=C)[C@@H](O)[C@H]3O[C@@]13C[C@@]1([H])C[C@](C)(OC(=O)O)C[C@@]21[H]

References

Other Databases

CHEBI ID
179837
PubChem CID
42608187

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 257.29
Topological Polar Surface Area 79.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.09
Molar Refractivity 71.25

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Created at
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Updated at
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