Structure Database (LMSD)

Common Name
Cucurbitacin A
Systematic Name
Synonyms
LM ID
LMST01010103
Status
Active
Exact Mass
Calculate m/z
574.314185
Formula
Abbrev


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)
IHTCCHVMPGDDSL-IVNGUWCNSA-N
InChi (Click to copy)
InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
SMILES (Click to copy)
[C@@]12(CO)C(=O)C[C@]3(C)[C@]([H])([C@H](O)C[C@@]3(C)[C@]1([H])CC=C1C(C)(C)C([C@@H](O)C[C@@]21[H])=O)[C@](O)(C)C(=O)/C=C/C(C)(C)OC(=O)C

References

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 575.99
Topological Polar Surface Area 158.43
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.90
Molar Refractivity 151.72

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Created at
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Updated at
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