Structure Database (LMSD)

Common Name
Isofurcatain 7-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110293
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
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)
APWMDTDHMWULDZ-JQSIJGRPSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-9-19(31)22(34)24(36)26(38-9)18-15(40-27-25(37)23(35)20(32)16(8-28)41-27)7-14-17(21(18)33)12(30)6-13(39-14)10-2-4-11(29)5-3-10/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/t9-,16+,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1

Other Databases

METABOLOMICS ID
FL3FAADS0008
PubChem CID
21722002

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 244.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 2.35
Molar Refractivity 142.16

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Created at
-
Updated at
22nd Dec 2021