Structure Database (LMSD)

Common Name
(-)-Isorotundene
Systematic Name
Synonyms
LM ID
LMPR0103850001
Formula
C15H24
Exact Mass
Calculate m/z
204.1878
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cyperus rotundus (#512623)
Magnoliopsida (#3398)
Natural sesquiterpenoids.,
Nat Prod Rep, 2002
Pubmed ID: 12430727

String Representations

InChiKey (Click to copy)
NPHFULIVCUBDDN-DVLUHMITSA-N
InChi (Click to copy)
InChI=1S/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h10,12-14H,2,4-9H2,1,3H3/t10-,12-,13-,14+,15-/m1/s1
SMILES (Click to copy)
[C@]12([H])C[C@@H]3C(=C)C[C@](C)([C@@]1([H])CC[C@H]2C)CC3

Other Databases

PubChem CID
636596

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 224.54
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 4.42
Molar Refractivity 64.58

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Created at
-
Updated at
8th Apr 2021