Structure Database (LMSD)

Common Name
Gossypetin 7-rhamnoside-8-glucoside
Systematic Name
Synonyms
LM ID
LMPK12113202
Formula
C27H30O17
Exact Mass
Calculate m/z
626.148305
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KPCPRCRZARJYDU-LCRMOASBSA-N
InChi (Click to copy)
InChI=1S/C27H30O17/c1-7-15(32)18(35)21(38)26(40-7)41-12-5-11(31)14-17(34)20(37)23(8-2-3-9(29)10(30)4-8)43-25(14)24(12)44-27-22(39)19(36)16(33)13(6-28)42-27/h2-5,7,13,15-16,18-19,21-22,26-33,35-39H,6H2,1H3/t7-,13+,15-,16+,18+,19-,21+,22+,26-,27-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=C(O)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCGS0009
PubChem CID
76968916

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 509.47
Topological Polar Surface Area 293.80
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 1.72
Molar Refractivity 147.68

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Created at
-
Updated at
19th Oct 2021