Structure Database (LMSD)

Common Name
(+)-Tirucallol
Systematic Name
(20S)-(+)-triucalla-8,24-diene-3β-ol
Synonyms
LM ID
LMPR0106090001
Formula
C30H50O
Exact Mass
Calculate m/z
426.386165
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Tirucallane/euphane triterpenoids [PR010609]

String Representations

InChiKey (Click to copy)
CAHGCLMLTWQZNJ-HGKXYCPESA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25-,26-,28+,29-,30+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3CC[C@@]4(C)[C@]([H])([C@@]([H])(C)CC/C=C(\C)/C)CC[C@]4(C)C=3CC[C@@]2([H])C(C)(C)[C@H]1O

References

Reference
Breitmaier, E. Terpenes: flavors, fragrances, pharmaca, pheromones. Weinheim, Germany: WILEY-VCH, 2006.

Other Databases

HMDB ID
HMDB0037032
CHEBI ID
175463
PubChem CID
101257
Cayman ID
35623

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 481.63
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.77
Molar Refractivity 133.39

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Updated at
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