Structure Database (LMSD)

Common Name
Apigenin 7-glucuronide-4'-(2'''-E-p-coumaroylglucuronosyl)-(1->2)-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12110407
Formula
C42H40O25
Exact Mass
Calculate m/z
944.185875
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)
KZBJNNPIVYBZOA-LCIITMGDSA-N
InChi (Click to copy)
InChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(46)63-35-29(51)27(49)34(39(58)59)66-42(35)67-36-30(52)28(50)33(38(56)57)65-41(36)60-17-8-4-15(5-9-17)21-13-20(45)24-19(44)11-18(12-22(24)62-21)61-40-31(53)25(47)26(48)32(64-40)37(54)55/h1-13,25-36,40-44,47-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+/t25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35+,36+,40+,41+,42-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C=C2OC(C3C=CC(O[C@H]4[C@H](O[C@H]5[C@H](OC(/C=C/C6C=CC(O)=CC=6)=O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O5)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FAAGS0073
PubChem CID
44257863

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 7
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 782.55
Topological Polar Surface Area 412.07
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 25
logP 2.79
Molar Refractivity 221.46

Admin

Created at
-
Updated at
19th Oct 2021