Structure Database (LMSD)

Common Name
Gossypetin 8-methyl ether 3-xylosyl-(1->2)-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12113217
Formula
Exact Mass
Calculate m/z
610.15339
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)
ODZMJPVELZCHTN-IVTOFEMGSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c1-8-16(33)19(36)25(43-26-20(37)17(34)14(32)7-39-26)27(40-8)42-24-18(35)15-12(30)6-13(31)22(38-2)23(15)41-21(24)9-3-4-10(28)11(29)5-9/h3-6,8,14,16-17,19-20,25-34,36-37H,7H2,1-2H3/t8-,14+,16-,17-,19+,20+,25+,26-,27-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@H](O)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=C(OC)C=2O1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 500.68
Topological Polar Surface Area 262.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.72
Molar Refractivity 145.95

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Created at
-
Updated at
1st Oct 2021