Structure Database (LMSD)

Common Name
Luteolin 7-glucuronide-3',4'-dirhamnoside
Systematic Name
Synonyms
LM ID
LMPK12110683
Formula
C33H38O20
Exact Mass
Calculate m/z
754.19565
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)
MABZOVKMQQHQHF-HTPCRRTNSA-N
InChi (Click to copy)
InChI=1S/C33H38O20/c1-9-20(36)22(38)26(42)31(47-9)51-15-4-3-11(5-17(15)52-32-27(43)23(39)21(37)10(2)48-32)16-8-14(35)19-13(34)6-12(7-18(19)50-16)49-33-28(44)24(40)25(41)29(53-33)30(45)46/h3-10,20-29,31-34,36-44H,1-2H3,(H,45,46)/t9-,10-,20-,21-,22+,23+,24-,25-,26+,27+,28+,29-,31-,32-,33+/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=C(O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)C(O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FACGS0048
PubChem CID
44258107

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 624.64
Topological Polar Surface Area 331.40
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 20
logP 2.04
Molar Refractivity 178.28

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Created at
-
Updated at
25th Nov 2021