Structure Database (LMSD)

Common Name
Neocarlinoside
Systematic Name
Synonyms
LM ID
LMPK12110490
Formula
C26H28O15
Exact Mass
Calculate m/z
580.142825
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)
XBGYTZHKGMCEGE-LQYCTPBQSA-N
InChi (Click to copy)
InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1
SMILES (Click to copy)
C1(O)=C([C@@H]2[C@H](O)[C@@H](O)[C@@H](O)CO2)C2OC(C3C=CC(O)=C(O)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

KEGG ID
C10109
CHEBI ID
7500
METABOLOMICS ID
FL3FACCS0022
PubChem CID
442618

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 474.59
Topological Polar Surface Area 275.34
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 15
logP 1.43
Molar Refractivity 138.68

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Created at
-
Updated at
9th Jan 2022