Structure Database (LMSD)

H H HO O OH
Common Name
(+)-3beta-Hydroxy-ursan-28-oic acid
Systematic Name
Synonyms
LM ID
LMPR0106180003
Formula
C30H50O3
Exact Mass
Calculate m/z
458.375995
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)
USGWNZHHTABDDB-KZXHQYACSA-N
InChi (Click to copy)
InChI=1S/C30H50O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20-,21?,22?,23+,24+,27+,28-,29-,30+/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)C3CC[C@]4([H])[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(C(O)=O)CC[C@@]4(C)[C@]3(C)CCC2C(C)(C)[C@H]1O

References

Other Databases

PubChem CID
42608294

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 489.49
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.46
Molar Refractivity 133.15

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Created at
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Updated at
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