Structure Database (LMSD)

Common Name
Luteolin 3'-methyl ether 7-mannosyl-(1->2)-alloside
Systematic Name
Synonyms
LM ID
LMPK12110776
Formula
Exact Mass
Calculate m/z
624.16904
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)
PRAAWOPIZHEJGG-OFPXXEJZSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-39-16-4-10(2-3-12(16)31)15-7-14(33)20-13(32)5-11(6-17(20)41-15)40-28-26(24(37)22(35)19(9-30)43-28)44-27-25(38)23(36)21(34)18(8-29)42-27/h2-7,18-19,21-32,34-38H,8-9H2,1H3/t18-,19-,21-,22-,23+,24-,25+,26-,27+,28-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(OC)C(O)=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 8
Van der Waals Molecular Volume 517.98
Topological Polar Surface Area 262.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.22
Molar Refractivity 151.04

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Created at
-
Updated at
4th Jan 2022