Structure Database (LMSD)

Common Name
Queretaroic acid
Systematic Name
3β,30-Dihydroxyolean-12-en-28-oic acid
Synonyms
LM ID
LMPR0106150036
Status
Active
Exact Mass
Calculate m/z
472.35526
Formula


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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)
CZWBKSDPBWNHGO-AHJCBHEUSA-N
InChi (Click to copy)
InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,26-,27-,28+,29+,30-/m0/s1
SMILES (Click to copy)
[C@]1(C)(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@](CC[C@]5(C(O)=O)[C@@]4([H])C[C@@](C)(CO)CC5)(C)[C@]3(C)CC[C@@]12[H]

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 495.64
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.78
Molar Refractivity 135.10

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Created at
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Updated at
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