Structure Database (LMSD)

Common Name
2'''-O-Rhamnosyl-2''-O-glucosylcytisoside
Systematic Name
Synonyms
LM ID
LMPK12110438
Formula
C34H42O19
Exact Mass
Calculate m/z
754.232035
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)
AQRHLFGVMFUVHW-QALJXHAISA-N
InChi (Click to copy)
InChI=1S/C34H42O19/c1-11-22(40)25(43)28(46)33(48-11)53-32-27(45)24(42)19(10-36)51-34(32)52-31-26(44)23(41)18(9-35)50-30(31)21-15(38)7-14(37)20-16(39)8-17(49-29(20)21)12-3-5-13(47-2)6-4-12/h3-8,11,18-19,22-28,30-38,40-46H,9-10H2,1-2H3/t11-,18+,19+,22-,23+,24+,25+,26-,27-,28+,30-,31+,32+,33-,34-/m0/s1
SMILES (Click to copy)
C1(O)C=C(O)C([C@H]2[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C2OC(C3C=CC(OC)=CC=3)=CC(=O)C=12

Other Databases

METABOLOMICS ID
FL3FABCS0007
PubChem CID
102064906

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 635.79
Topological Polar Surface Area 314.33
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 2.55
Molar Refractivity 182.63

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Created at
-
Updated at
21st Dec 2021