Structure Database (LMSD)

H O H H
Common Name
Valerenal
Systematic Name
Synonyms
LM ID
LMPR0103040001
Formula
C15H22O
Exact Mass
Calculate m/z
218.167065
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]
C15 isoprenoids (sesquiterpenes) [PR0103]
Cyclobutane and cyclopentane sesquiterpenoids [PR010304]

String Representations

InChiKey (Click to copy)
RJZWGDPBGWGJNU-MTXIQXFFSA-N
InChi (Click to copy)
InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+/t11-,13+,14-/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@]([H])(C)CC[C@](/C=C(/C=O)\C)([H])C1=C(C)CC2

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Valeriana officinalis (#19953)
Magnoliopsida (#3398)
WHO monographs on selected medicinal plants Vol I

Other Databases

CHEBI ID
166676
PubChem CID
6440942

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 2
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 244.21
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 3.90
Molar Refractivity 67.13

Admin

Created at
-
Updated at
27th Jan 2022