Structure Database (LMSD)

Common Name
Tetrahymanol
Systematic Name
Synonyms
LM ID
LMPR0106220001
Status
Active
Exact Mass
Calculate m/z
442.417465
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)
VSWBKPNYEWBKCO-ZVIAYPSMSA-N
InChi (Click to copy)
InChI=1S/C31H54O/c1-25(2)15-10-16-27(5)21(25)13-17-29(7)23(27)11-12-24-28(6)19-20-31(9,32)26(3,4)22(28)14-18-30(24,29)8/h21-24,32H,10-20H2,1-9H3/t21-,22-,23+,24+,27-,28+,29+,30+,31-/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@]5(C)CC[C@](C)(O)C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]3(C)CC[C@@]2([H])C(C)(C)C1

References

Reference
Nat. Prod. Rep., 2007, 24, 1311-1331.

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Tetrahymena pyriformis (#5908)
Oligohymenophorea (#6020)
Enzymatic synthesis of cyclic triterpenes.,
Nat Prod Rep, 2007
Pubmed ID: 18033581

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 491.85
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.93
Molar Refractivity 135.87

Reactions

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Reactions graph legend

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Created at
-
Updated at
23rd Jul 2021