Structure Database (LMSD)

Common Name
Katononic acid
Systematic Name
3-oxoolean-12-en-29α-oic acid
Synonyms
LM ID
LMPR0106150033
Status
Active
Exact Mass
Calculate m/z
454.344695
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
CGZZFWMLSVHLFZ-FUQFICMISA-N
InChi (Click to copy)
InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,26+,27+,28-,29+,30+/m0/s1
SMILES (Click to copy)
[C@]12(C)[C@]3(C)CC[C@@]4(C)CC[C@](C(O)=O)(C)C[C@@]4([H])C3=CC[C@]1([H])[C@]1(CCC(C(C)(C)[C@]1([H])CC2)=O)C

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 484.21
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 7.44
Molar Refractivity 131.68

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Created at
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Updated at
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