Structure Database (LMSD)

Common Name
Madreselvin B
Systematic Name
Synonyms
  • Quercetin 3-(6'''-caffeoylgentiobioside)
LM ID
LMPK12110574
Formula
C36H36O20
Exact Mass
Calculate m/z
788.18
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/
Lonicera implexa (#566143)
Magnoliopsida (#3398)
Three New Flavonoids and Other Constituents from Lonicera implexa,
J Nat Prod, 1997

String Representations

InChiKey (Click to copy)
GJXFXMKPVHRYNV-RLNCIZEWSA-N
InChi (Click to copy)
InChI=1S/C36H36O20/c37-15-9-20(42)25-21(10-15)53-33(14-3-5-17(39)19(41)8-14)34(28(25)46)56-36-32(50)30(48)27(45)23(55-36)12-52-35-31(49)29(47)26(44)22(54-35)11-51-24(43)6-2-13-1-4-16(38)18(40)7-13/h1-10,22-23,26-27,29-32,35-42,44-45,47-50H,11-12H2/b6-2+/t22-,23-,26-,27-,29+,30+,31-,32-,35-,36+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=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](COC(/C=C/C4C=CC(O)=C(O)C=4)=O)O3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0104
PubChem CID
10723973

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 655.08
Topological Polar Surface Area 340.33
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 3.29
Molar Refractivity 190.49

Admin

Created at
-
Updated at
7th Jan 2022