Structure Database (LMSD)

O O O
Common Name
Iridotrial
Systematic Name
Synonyms
LM ID
LMPR0102070004
Formula
C10H14O3
Exact Mass
Calculate m/z
182.094295
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]
C10 isoprenoids (monoterpenes) [PR0102]
Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]

String Representations

InChiKey (Click to copy)
JHNAOPCUAVPDKQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H14O3/c1-7-2-3-9(10(7)6-13)8(4-11)5-12/h4-10H,2-3H2,1H3
SMILES (Click to copy)
C1(CCC(C)C1C=O)C(C=O)C=O

References

Other Databases

KEGG ID
C06070
PubChem CID
440905

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 1
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 187.65
Topological Polar Surface Area 51.21
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 0.86
Molar Refractivity 47.06

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Created at
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Updated at
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