Structure Database (LMSD)

Common Name
Bombiprenone
Systematic Name
(5E,9E,13E,17E,21E,25E,29E)-6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one
Synonyms
LM ID
LMPR03040011
Formula
C43H70O
Exact Mass
Calculate m/z
602.542665
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Polyprenols [PR03]
Phytoprenols [PR0304]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nicotiana tabacum (#4097)
Magnoliopsida (#3398)
Identification of oxidation products of solanesol produced during air sampling for tobacco smoke by electrospray mass spectrometry and HPLC.,
Analyst, 2005
Pubmed ID: 16172668
Bombyx mori (#7091)
Insecta (#50557)
Isolation of new poliisoprenyl ketone from silkworm feces,
Tetrahedron Letts, 1968

String Representations

InChiKey (Click to copy)
RPUKUBKVRRNJDI-WDXILIIOSA-N
InChi (Click to copy)
InChI=1S/C43H70O/c1-35(2)19-11-20-36(3)21-12-22-37(4)23-13-24-38(5)25-14-26-39(6)27-15-28-40(7)29-16-30-41(8)31-17-32-42(9)33-18-34-43(10)44/h19,21,23,25,27,29,31,33H,11-18,20,22,24,26,28,30,32,34H2,1-10H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+
SMILES (Click to copy)
C/C(/C)=C\CC/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/CCC(C)=O

Other Databases

PubChem CID
12300193

Calculated Physicochemical Properties

Heavy Atoms 44
Rings
Aromatic Rings
Rotatable Bonds 24
Van der Waals Molecular Volume 737.49
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 14.41
Molar Refractivity 200.28

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Created at
30th May 2023
Updated at
30th May 2023