Structure Database (LMSD)

Common Name
Artemetin 5-glucosyl-(1->4)-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112941
Formula
C32H40O17
Exact Mass
Calculate m/z
696.226555
Status
Curated
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)
PAJMMZMRJVANIH-UOXOWATRSA-N
InChi (Click to copy)
InChI=1S/C32H40O17/c1-12-26(48-32-24(38)22(36)20(34)18(11-33)47-32)23(37)25(39)31(45-12)49-29-19-16(10-17(42-4)28(29)43-5)46-27(30(44-6)21(19)35)13-7-8-14(40-2)15(9-13)41-3/h7-10,12,18,20,22-26,31-34,36-39H,11H2,1-6H3/t12-,18+,20+,22-,23-,24+,25+,26-,31-,32-/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(OC)C(OC)=CC=3)=C(OC)C(=O)C=2C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@H](C)O2)=C1OC

Other Databases

METABOLOMICS ID
FL5FECGS0037
PubChem CID
21123504

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 595.97
Topological Polar Surface Area 238.80
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 17
logP 3.58
Molar Refractivity 172.01

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Created at
-
Updated at
2nd Jan 2022