Structure Database (LMSD)

Common Name
Sexangularetin 3-rhamnoside-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12113132
Formula
C28H32O16
Exact Mass
Calculate m/z
624.16904
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)
OISDRTXCDFHKEA-KZUYYMQGSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-9-16(32)19(35)21(37)27(40-9)44-26-18(34)15-12(31)7-13(41-28-22(38)20(36)17(33)14(8-29)42-28)24(39-2)25(15)43-23(26)10-3-5-11(30)6-4-10/h3-7,9,14,16-17,19-22,27-33,35-38H,8H2,1-2H3/t9-,14+,16-,17+,19+,20-,21+,22+,27-,28+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(OC)C2OC(C3C=CC(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)=C1

Other Databases

METABOLOMICS ID
FL5FFAGS0018
PubChem CID
102153736

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 517.98
Topological Polar Surface Area 262.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.31
Molar Refractivity 150.90

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Created at
-
Updated at
25th Nov 2021