Structure Database (LMSD)

HO HO OH O HO O OH OH HO HO O OH O O
Common Name
Isovitexin 4'-O-rhamnopyranoside
Systematic Name
Synonyms
  • Isovitexin 4'-rhamnoside
LM ID
LMPK12110322
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
UFCHOCZWIFBBIS-GGROOLPBSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-9-19(31)22(34)25(37)27(38-9)39-11-4-2-10(3-5-11)14-6-12(29)17-15(40-14)7-13(30)18(21(17)33)26-24(36)23(35)20(32)16(8-28)41-26/h2-7,9,16,19-20,22-28,30-37H,8H2,1H3/t9-,16+,19-,20+,22+,23-,24+,25+,26-,27-/m0/s1
SMILES (Click to copy)
C1(C2C=CC(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=CC=2O1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FAADS0038
PubChem CID
44257778

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 244.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 2.35
Molar Refractivity 142.16

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Created at
-
Updated at
7th Oct 2021