Structure Database (LMSD)

Common Name
Tetrahymanol
Systematic Name
Synonyms
LM ID
LMPR0106220001
Status
Active
Exact Mass
Calculate m/z
442.417465
Formula
C31H54O
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Gammacerane triterpenoids [PR010622]

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
C06083
HMDB ID
HMDB06836
CHEBI ID
9493
PubChem CID
42608304

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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Created at
-
Updated at
23rd Jul 2021