Structure Database (LMSD)

Common Name
Herbacetin 8-rutinoside
Systematic Name
Synonyms
LM ID
LMPK12113128
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)
WLDJEBUQUVPSJK-YKGJKWNLSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c1-8-15(31)18(34)21(37)26(40-8)39-7-13-16(32)19(35)22(38)27(41-13)43-24-12(30)6-11(29)14-17(33)20(36)23(42-25(14)24)9-2-4-10(28)5-3-9/h2-6,8,13,15-16,18-19,21-22,26-32,34-38H,7H2,1H3/t8-,13+,15-,16+,18+,19-,21+,22+,26+,27-/m0/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGS0014
PubChem CID
102148709

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 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 2.36
Molar Refractivity 145.91

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Created at
-
Updated at
25th Sep 2021