Structure Database (LMSD)

Common Name
Gossypetin 3-sophoroside-8-glucoside
Systematic Name
Synonyms
LM ID
LMPK12113182
Formula
C33H40O23
Exact Mass
Calculate m/z
804.196045
Status
Active
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)
LVSYCSMVGYSMTF-CVFWACMRSA-N
InChi (Click to copy)
InChI=1S/C33H40O23/c34-5-13-17(41)21(45)24(48)31(50-13)54-27-12(40)4-11(39)16-20(44)29(26(53-28(16)27)8-1-2-9(37)10(38)3-8)55-33-30(23(47)19(43)15(7-36)52-33)56-32-25(49)22(46)18(42)14(6-35)51-32/h1-4,13-15,17-19,21-25,30-43,45-49H,5-7H2/t13-,14-,15-,17-,18-,19-,21+,22+,23+,24-,25-,30-,31+,32+,33+/m1/s1
SMILES (Click to copy)
C1(O)=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@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCGL0003
PubChem CID
44259981

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 653.65
Topological Polar Surface Area 395.25
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 23
logP 0.51
Molar Refractivity 185.26

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Created at
-
Updated at
10th Dec 2021