Structure Database (LMSD)

Common Name
tuberculosinol
Systematic Name
(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-ol
Synonyms
  • halima-5,6-dien-15-ol
LM ID
LMPR0104030005
Status
Active
Exact Mass
Calculate m/z
290.260965
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
VHFDWNJLUATPID-AHKHSGQUSA-N
InChi (Click to copy)
InChI=1S/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1
SMILES (Click to copy)
C1[C@]2([H])C(=CC[C@H](C)[C@]2(CC/C(/C)=C/CO)C)C(C)(C)CC1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis H37Rv (#83332)
Actinomycetia (#1760)
Mycobacterium tuberculosis H37Rv3377c encodes the diterpene cyclase for producing the halimane skeleton.,
Chem Commun (Camb), 2005
Pubmed ID: 15719101

Other Databases

CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 333.35
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 5.79
Molar Refractivity 91.66

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Updated at
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