Structure Database (LMSD)

Common Name
Stellarin 2
Systematic Name
Synonyms
LM ID
LMPK12110751
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)
AXXQQGBQPBSIBA-BPZUQCIGSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-41-12-4-8(2-3-9(12)31)11-5-10(32)15-20(35)16(27-24(39)22(37)18(33)13(6-29)43-27)21(36)17(26(15)42-11)28-25(40)23(38)19(34)14(7-30)44-28/h2-5,13-14,18-19,22-25,27-31,33-40H,6-7H2,1H3/t13-,14-,18-,19-,22+,23+,24-,25-,27+,28+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=C(OC)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FADCS0014
PubChem CID
14730446

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 517.98
Topological Polar Surface Area 284.57
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 1.38
Molar Refractivity 150.09

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Created at
-
Updated at
3rd Nov 2021