Structure Database (LMSD)

Common Name
Pedunculatic acid B
Systematic Name
(4S,5α)-8β,14β-epoxy-12β-hydroxy-11-oxototaran-19-oic acid
Synonyms
LM ID
LMPR0104070002
Status
Active
Exact Mass
Calculate m/z
350.209325
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)
RSAYSRGOTMBJBX-YJZUFVEMSA-N
InChi (Click to copy)
InChI=1S/C20H30O5/c1-11(2)20-10-12(21)14(22)15-17(3)7-5-8-18(4,16(23)24)13(17)6-9-19(15,20)25-20/h11-13,15,21H,5-10H2,1-4H3,(H,23,24)/t12-,13+,15+,17-,18-,19-,20-/m0/s1
SMILES (Click to copy)
C1CC[C@]2(C)[C@@]3([H])C(=O)[C@@H](O)C[C@]4(O[C@@]34CC[C@@]2([H])[C@@]1(C)C(=O)O)C(C)C

References

Reference
Two New Diterpenoids from Callicarpa pedunculata
Helv. Chim. Acta, 2006,
DOI: 10.1002/hlca.200690078

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Callicarpa pedunculata (#539205)
Magnoliopsida (#3398)
Two New Diterpenoids from Callicarpa pedunculata,
Helv. Chim. Acta, 2006

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 343.79
Topological Polar Surface Area 87.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.65
Molar Refractivity 92.47

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Created at
-
Updated at
30th Jan 2021