Structure Database (LMSD)

Common Name
dihydrophaseic acid 4-O-beta-D-glucoside
Systematic Name
(2Z,4E)-5-[(1R,3S,5R,8S)-3-(β-D-glucopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid
Synonyms
LM ID
LMPR0103050006
Status
Active
Exact Mass
Calculate m/z
444.19955
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)
UHHVHDDICOEBTQ-WTZDRGJSSA-N
InChi (Click to copy)
InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)/b5-4+,11-6-/t12-,13+,15+,16-,17+,18+,19+,20+,21-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)CO[C@@](C)([C@]2(O)/C=C/C(/C)=C\C(O)=O)C[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 414.76
Topological Polar Surface Area 170.28
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 1.94
Molar Refractivity 110.90

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Created at
-
Updated at
11th Sep 2021