Structure Database (LMSD)

Common Name
ajugalactone
Systematic Name
(22R)-2β,3β,14,20-tetrahydroxy-22,26-epoxy-5β-stigmasta-7,24-diene-6,12,26-trione
Synonyms
  • Ajugalactone
LM ID
LMST01040152
Status
Active
Exact Mass
Calculate m/z
516.27232
Formula
Abbrev


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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)
LLPOMLNTBDOEOC-LYUHEGIFSA-N
InChi (Click to copy)
InChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@]([H])([C@]21C)CC(=O)[C@]1(C)[C@@]([H])([C@](O)(C)[C@]2([H])OC(=O)C(C)=C(CC)C2)CC[C@]13O

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 5
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 505.58
Topological Polar Surface Area 143.43
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 3.59
Molar Refractivity 135.50

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Created at
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Updated at
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