Structure Database (LMSD)

Common Name
Apigenin 7-Glucuronosyl-(1->3)-[2''-p-coumaroylglucuronosyl)-(1->2)-glucuronide]
Systematic Name
Synonyms
LM ID
LMPK12110406
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)
VEZCNUXSJSUNJZ-RFVMUXMQSA-N
InChi (Click to copy)
InChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(47)62-35-28(51)27(50)33(38(56)57)65-41(35)67-36-31(63-40-29(52)25(48)26(49)32(64-40)37(54)55)30(53)34(39(58)59)66-42(36)60-18-11-19(45)24-20(46)13-21(61-22(24)12-18)15-4-8-17(44)9-5-15/h1-13,25-36,40-45,48-53H,(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]3[C@H](OC(/C=C/C4C=CC(O)=CC=4)=O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)[C@H](O)[C@@H](C(=O)O)O2)C=C2OC(C3C=CC(O)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FAAGS0072
PubChem CID
44257862

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 3.14
Molar Refractivity 221.36

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Created at
-
Updated at
25th Nov 2021