Structure Database (LMSD)

HO H H H
Common Name
alpha-Amyrin
Systematic Name
Synonyms
LM ID
LMPR0106170001
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]
Pachysanane triterpenoids [PR010617]

String Representations

InChiKey (Click to copy)
FSLPMRQHCOLESF-SFMCKYFRSA-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/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,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=C1[C@]3([H])[C@@H](C)[C@@H](CC[C@@]3(CC[C@@]21C)C)C)O

References

Other Databases

KEGG ID
C08615
CHEBI ID
10213
PubChem CID
73170
Cayman ID
29831

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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