Structure Database (LMSD)

Common Name
Cascaroside A
Systematic Name
Synonyms
LM ID
LMPK13040003
Status
Active
Exact Mass
Calculate m/z
580.17921
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)
MNAYRSRTNMVAPR-ZHVWOXMGSA-N
InChi (Click to copy)
InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
SMILES (Click to copy)
[C@@]1([C@@]2([H])[C@H](O)[C@H]([C@H](O)[C@@H](CO)O2)O)([H])C2C=C(C=C(O)C=2C(=O)C2C(=CC=CC=21)O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O)CO

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 496.64
Topological Polar Surface Area 251.20
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 14
logP 0.02
Molar Refractivity 140.01

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Created at
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Updated at
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