Structure Database (LMSD)

Common Name
Gossypetin 3-rutinoside
Systematic Name
Synonyms
LM ID
LMPK12113181
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)
ULRCWZOYADTIMQ-HWFSLJQCSA-N
InChi (Click to copy)
InChI=1S/C27H30O17/c1-7-15(32)19(36)21(38)26(41-7)40-6-13-17(34)20(37)22(39)27(42-13)44-25-18(35)14-11(30)5-12(31)16(33)24(14)43-23(25)8-2-3-9(28)10(29)4-8/h2-5,7,13,15,17,19-22,26-34,36-39H,6H2,1H3/t7-,13+,15-,17+,19+,20-,21+,22+,26+,27-/m0/s1
SMILES (Click to copy)
C1(O)=C(O)C2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCGL0002
PubChem CID
102154188

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 2.07
Molar Refractivity 147.58

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Created at
-
Updated at
24th Sep 2021