Structure Database (LMSD)

Common Name
Sexangularetin 3,7-diglucoside
Systematic Name
Synonyms
LM ID
LMPK12113111
Formula
C28H32O17
Exact Mass
Calculate m/z
640.163955
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)
CFIHXLIHVDSMJY-IJBXCHOPSA-N
InChi (Click to copy)
InChI=1S/C28H32O17/c1-40-24-12(41-27-21(38)19(36)16(33)13(7-29)42-27)6-11(32)15-18(35)26(23(44-25(15)24)9-2-4-10(31)5-3-9)45-28-22(39)20(37)17(34)14(8-30)43-28/h2-6,13-14,16-17,19-22,27-34,36-39H,7-8H2,1H3/t13-,14-,16-,17-,19+,20+,21-,22-,27-,28+/m1/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](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGL0008
PubChem CID
102574415

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 526.77
Topological Polar Surface Area 282.80
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 1.57
Molar Refractivity 152.80

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Created at
-
Updated at
1st Dec 2021