Structure Database (LMSD)

Common Name
3'-O-Methylmaysin
Systematic Name
Synonyms
LM ID
LMPK12110757
Formula
C28H30O14
Exact Mass
Calculate m/z
590.16356
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)
OKTXLUXOQRQVRH-COUREQGASA-N
InChi (Click to copy)
InChI=1S/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20,23-29,31-32,34-37H,1-3H3/t9-,10-,20-,23+,24+,25+,26-,27+,28-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](O)C(=O)[C@H](C)O1

Other Databases

METABOLOMICS ID
FL3FADCS0020
PubChem CID
44258173

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 497.76
Topological Polar Surface Area 229.95
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 3.38
Molar Refractivity 145.20

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Created at
-
Updated at
6th Jan 2022