Structure Database (LMSD)

Common Name
Ingol
Systematic Name
Synonyms
LM ID
LMPR0104310002
Status
Active
Exact Mass
Calculate m/z
366.20424
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)
MXSMLDVUIRKKID-DWTONDLBSA-N
InChi (Click to copy)
InChI=1S/C20H30O6/c1-8-6-19-16(24)9(2)7-20(19,26-19)17(25)10(3)14(22)11-12(18(11,4)5)15(23)13(8)21/h6,9-16,21-24H,7H2,1-5H3/b8-6+/t9-,10+,11-,12+,13+,14-,15+,16-,19-,20-/m0/s1
SMILES (Click to copy)
C1(=O)[C@H](C)[C@H](O)[C@H]2C([C@H]2[C@@H](O)[C@H](O)C(C)=C[C@@]23O[C@@]12C[C@H](C)[C@@H]3O)(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Euphorbia ingens (#216478)
Magnoliopsida (#3398)
Crystal structure and stereochemistry of ingol-3,7,8,12-tetraacetate,
Tetrahedron Letts, 1979

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 352.58
Topological Polar Surface Area 110.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 2.13
Molar Refractivity 96.12

Admin

Created at
-
Updated at
10th May 2022