Structure Database (LMSD)

Common Name
Haploside A
Systematic Name
Synonyms
LM ID
LMPK12113213
Formula
C24H24O14
Exact Mass
Calculate m/z
536.11661
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)
JEXCKOGBYYLXKD-VZRBYOQMSA-N
InChi (Click to copy)
InChI=1S/C24H24O14/c1-8(25)35-7-14-16(28)19(31)21(33)24(37-14)36-13-6-11(27)15-18(30)20(32)22(38-23(15)17(13)29)9-3-4-10(26)12(5-9)34-2/h3-6,14,16,19,21,24,26-29,31-33H,7H2,1-2H3/t14-,16-,19+,21-,24-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O2)=C(O)C2OC(C3C=C(OC)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCGS0020
PubChem CID
13800329

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 440.92
Topological Polar Surface Area 227.88
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.66
Molar Refractivity 128.23

Admin

Created at
-
Updated at
5th Nov 2021