Structure Database (LMSD)

H HO H
Common Name
(-)-Ilexol
Systematic Name
(-)-7-baueren-3β-ol
Synonyms
LM ID
LMPR0106180005
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)
TZVDWGXUGGUMCE-MQXFEUHUSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3/t19-,20+,21+,23?,24+,25-,27-,28-,29-,30+/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3([H])CC[C@@]4(C)[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]4(C)C3=CCC2C(C)(C)[C@H]1O

References

Other Databases

PubChem CID
42608295

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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