Structure Database (LMSD)

Common Name
Corniculatusin 3-robinobioside
Systematic Name
Synonyms
LM ID
LMPK12113178
Formula
C28H32O17
Exact Mass
Calculate m/z
640.163955
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)
MESCRWMETWYMMC-MSJOGEQSSA-N
InChi (Click to copy)
InChI=1S/C28H32O17/c1-8-16(33)19(36)21(38)27(42-8)41-7-14-17(34)20(37)22(39)28(43-14)45-26-18(35)15-12(31)6-13(32)24(40-2)25(15)44-23(26)9-3-4-10(29)11(30)5-9/h3-6,8,14,16-17,19-22,27-34,36-39H,7H2,1-2H3/t8-,14+,16-,17-,19+,20-,21+,22+,27+,28-/m0/s1
SMILES (Click to copy)
C1(O)=C(OC)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
FL5FFCGA0005
PubChem CID
5492076

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 526.77
Topological Polar Surface Area 282.80
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 2.37
Molar Refractivity 152.47

Admin

Created at
-
Updated at
4th Oct 2021