Structure Database (LMSD)

Common Name
S-2,3-dihydrofarnesal
Systematic Name
3S,7,11-Trimethyl-6E,10-dodecadienal
Synonyms
LM ID
LMFA06000160
Formula
C15H26O
Exact Mass
Calculate m/z
222.198365
Sum Composition
FAL 15:2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Fatty Acyls [FA]
Fatty aldehydes [FA06]
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Acyclic farnesane sesquiterpenoids [PR010301]

References

Comments
Pherobase

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bombus (#28641)
Insecta (#50557)
Absolute configuration of chiral terpenes in marking pheromones of bumblebees and cuckoo bumblebees,
Chirality, 2004

String Representations

InChiKey (Click to copy)
ITBYWGRSPHMAEE-HNRFISLBSA-N
InChi (Click to copy)
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,12,15H,5-6,8,10-11H2,1-4H3/b14-9+/t15-/m0/s1
SMILES (Click to copy)
C(C[C@@H](C)CC/C=C(\C)/CC/C=C(\C)/C)(=O)[H]

Other Databases

PubChem CID
44256573

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 268.93
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 4.68
Molar Refractivity 71.50

Admin

Created at
-
Updated at
13th Dec 2024