Structure Database (LMSD)

Common Name
Apigenin 7,4'-diglucuronide
Systematic Name
Synonyms
LM ID
LMPK12110361
Formula
Exact Mass
Calculate m/z
622.117005
Status
Curated


Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
QBUOTXXACHDTNW-MWBUVXCNSA-N
InChi (Click to copy)
InChI=1S/C27H26O17/c28-11-5-10(41-27-21(35)17(31)19(33)23(44-27)25(38)39)6-14-15(11)12(29)7-13(42-14)8-1-3-9(4-2-8)40-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/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)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 504.19
Topological Polar Surface Area 287.48
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 1.47
Molar Refractivity 144.70

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Created at
-
Updated at
3rd Nov 2021