Structure Database (LMSD)

Common Name
Sexangularetin 3-rutinoside
Systematic Name
Synonyms
LM ID
LMPK12113110
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)
CKKHEHXMWKSCAU-ORTNXSQZSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-9-16(32)19(35)21(37)27(41-9)40-8-14-17(33)20(36)22(38)28(42-14)44-26-18(34)15-12(30)7-13(31)24(39-2)25(15)43-23(26)10-3-5-11(29)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(OC)C2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGL0007
PubChem CID
102153730

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 2.66
Molar Refractivity 150.80

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Created at
-
Updated at
24th Sep 2021