Structure Database (LMSD)

HO H H H H
Common Name
Taraxasterol
Systematic Name
18α,19α-urs-20(30)-en-3β-ol
Synonyms
LM ID
LMPR0106180006
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]
Taraxastane, ursane and bauerane triterpenoids [PR010618]

String Representations

InChiKey (Click to copy)
XWMMEBCFHUKHEX-ZJJHUPNDSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1
SMILES (Click to copy)
[C@@]12(C)CC[C@@]3([H])C(C)(C)[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1([H])[C@@]3([H])[C@H](C)C(CC[C@@]3(CC[C@@]21C)C)=C)O

References

Other Databases

KEGG ID
C08636
CHEBI ID
9401
PubChem CID
115250
Cayman ID
39245

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 471.91
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.31
Molar Refractivity 131.16

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Created at
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Updated at
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