Structure Database (LMSD)

Common Name
Tetrahymanol
Systematic Name
Synonyms
LM ID
LMPR0106210001
Status
Active
Exact Mass
Calculate m/z
428.401815
Formula
C30H52O
Show lipids differing only in stereochemistry/bond geometry
Download as...
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]
Arborinane and stictane triterpenoids [PR010621]

String Representations

InChiKey (Click to copy)
BFNSRKHIVITRJP-VJBYBJRLSA-N
InChi (Click to copy)
InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1
SMILES (Click to copy)
[C@@]12(C)CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C

References

Other Databases

KEGG ID
C06083
HMDB ID
HMDB0006836
CHEBI ID
9493
PubChem CID
168951

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 474.55
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.54
Molar Refractivity 131.26

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Updated at
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