Structure Database (LMSD)

Common Name
Isocytisoside 3''-O-beta-D-xylopyranoside
Systematic Name
Synonyms
LM ID
LMPK12110440
Formula
Exact Mass
Calculate m/z
578.16356
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
AKSCHGHGSDJKKV-RKYDDUBNSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-37-11-4-2-10(3-5-11)15-6-12(29)18-16(39-15)7-13(30)19(22(18)34)25-24(36)26(21(33)17(8-28)40-25)41-27-23(35)20(32)14(31)9-38-27/h2-7,14,17,20-21,23-28,30-36H,8-9H2,1H3/t14-,17-,20+,21-,23-,24+,25+,26+,27+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(OC)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@@H]([C@H]([C@H](O)[C@@H](CO)O3)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)O)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.62
Molar Refractivity 142.33

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Created at
-
Updated at
3rd Oct 2021