Structure Database (LMSD)

Common Name
thalianol
Systematic Name
(3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-ol
Synonyms
  • (13R,14R,17E)-podioda-8,17,21-trien-3beta-ol
  • (3S,13S,14R)-malabarica-8,17,21-trien-3-ol
LM ID
LMPR0106240002
Status
Active
Exact Mass
Calculate m/z
426.386165
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)
DGAGPZOBTQYNRE-VMSIWEJCSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26+,27+,29-,30-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(CCC3[C@@](C)([C@H](C)CC/C=C(\C)/CC/C=C(\C)/C)CCC2=3)C(C)(C)[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Arabidopsis thaliana (#3702)
Magnoliopsida (#3398)
Genome mining to identify new plant triterpenoids.,
J Am Chem Soc, 2004
Pubmed ID: 15125655

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 491.35
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 9.08
Molar Refractivity 135.55

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Created at
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Updated at
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