Structure Database (LMSD)

Common Name
Solanesol
Systematic Name
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2E,6E,10E,14E,18E,22E,26E,30E,34-nonaen-1-ol
Synonyms
  • Nonaisoprenol
  • Betulanonaprenol
LM ID
LMPR01080009
Formula
C45H74O
Exact Mass
Calculate m/z
630.573965
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
Polyterpenes [PR0108]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nicotiana tabacum (#4097)
Magnoliopsida (#3398)
Biosynthetic pathway for the C45 polyprenol, solanesol, in tobacco.,
Biosci Biotechnol Biochem, 2004
Pubmed ID: 15388978

String Representations

InChiKey (Click to copy)
AFPLNGZPBSKHHQ-MEGGAXOGSA-N
InChi (Click to copy)
InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+
SMILES (Click to copy)
C(O)/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)/CC/C=C(\C)/C

Other Databases

CHEBI ID
26718
PubChem CID
5477212

Calculated Physicochemical Properties

Heavy Atoms 46
Rings
Aromatic Rings
Rotatable Bonds 25
Van der Waals Molecular Volume 772.09
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 15.04
Molar Refractivity 210.93

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Created at
1st Dec 2021
Updated at
1st Dec 2021