Structure Database (LMSD)
Common Name
Methyl-(10S)-hydroxy-(11S,12S)-epoxy-(5Z,8Z,14Z)-eicosatrienoate
Systematic Name
Methyl-10S-hydroxy-(11S,12S)-epoxy-(5Z,8Z,14Z)-eicosa-(5,8,14)-trienoate
Synonyms
- 10S-hydroxy-(11S,12S)-epoxy-(5Z,8Z,14Z)-eicosatrienoic acid methyl esther
LM ID
LMFA03090015
Formula
Exact Mass
Calculate m/z
350.24571
Sum Composition
Status
Active
3D model of Methyl-(10S)-hydroxy-(11S,12S)-epoxy-(5Z,8Z,14Z)-eicosatrienoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
PCSYHGQVLFQXBT-ZKOZPKCDSA-N
InChi (Click to copy)
InChI=1S/C21H34O4/c1-3-4-5-6-10-13-16-19-21(25-19)18(22)15-12-9-7-8-11-14-17-20(23)24-2/h7-8,10,12-13,15,18-19,21-22H,3-6,9,11,14,16-17H2,1-2H3/b8-7-,13-10-,15-12-/t18-,19+,21+/m1/s1
SMILES (Click to copy)
C(CCC/C=C\C/C=C\[C@@H](O)[C@@H]1O[C@H]1C/C=C\CCCCC)(=O)OC
References
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
1
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
384.10
Topological Polar Surface Area
59.06
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
5.35
Molar Refractivity
102.87
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Created at
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Updated at
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