Structure Database (LMSD)

Common Name
Annulatin 7-rhamnoside-3'-xyloside
Systematic Name
Synonyms
LM ID
LMPK12112776
Formula
C27H30O16
Exact Mass
Calculate m/z
610.15339
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)
XUODXXPNIHABKE-ICQHLDGZSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c1-8-17(31)21(35)23(37)27(40-8)41-10-5-11(28)16-14(6-10)42-24(25(38-2)20(16)34)9-3-12(29)18(32)15(4-9)43-26-22(36)19(33)13(30)7-39-26/h3-6,8,13,17,19,21-23,26-33,35-37H,7H2,1-2H3/t8-,13+,17-,19-,21+,22+,23+,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)=CC2OC(C3C=C(O)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)C=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FDGGS0004
PubChem CID
44259706

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 2.37
Molar Refractivity 146.04

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Created at
-
Updated at
3rd Oct 2021