Structure Database (LMSD)

Common Name
Bourbonol
Systematic Name
Synonyms
LM ID
LMPR0103870002
Formula
C15H26O
Exact Mass
Calculate m/z
222.198365
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Bourbonane sesquiterpenoids [PR010387]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aristolochia (#12947)
Magnoliopsida (#3398)
Terpenoids of Aristolochia and their biological activities.,
Nat Prod Rep, 2004
Pubmed ID: 15459757

String Representations

InChiKey (Click to copy)
HNNQYJPDMHXZMQ-RHTUOURWSA-N
InChi (Click to copy)
InChI=1S/C15H26O/c1-9(2)10-5-7-14(3)11-6-8-15(4,16)13(11)12(10)14/h9-13,16H,5-8H2,1-4H3/t10-,11+,12+,13-,14-,15-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@@](O)(C)[C@]1([H])[C@@]1([H])[C@H](C(C)C)CC[C@]12C

Other Databases

PubChem CID
12301996

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 3
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 239.77
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 3.75
Molar Refractivity 66.51

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Updated at
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