Structure Database (LMSD)

Common Name
Patuletin 3-rhamnoside-7-(4'''-acetylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12112948
Formula
C30H34O17
Exact Mass
Calculate m/z
666.179605
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)
ROHCQTPPWQLVDI-CCTOFLRKSA-N
InChi (Click to copy)
InChI=1S/C30H34O17/c1-9-18(34)21(37)23(39)30(42-9)47-28-20(36)17-15(45-26(28)12-5-6-13(32)14(33)7-12)8-16(27(41-4)19(17)35)46-29-24(40)22(38)25(10(2)43-29)44-11(3)31/h5-10,18,21-25,29-30,32-35,37-40H,1-4H3/t9-,10-,18-,21+,22-,23+,24+,25-,29-,30-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](C)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FECGS0044
PubChem CID
102272949

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 558.73
Topological Polar Surface Area 268.64
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 3.33
Molar Refractivity 160.21

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Created at
-
Updated at
21st Dec 2021