Structure Database (LMSD)

Common Name
Haploside D
Systematic Name
Synonyms
LM ID
LMPK12113214
Formula
C30H34O18
Exact Mass
Calculate m/z
682.17452
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
LLPAOCBYQCXXKS-MMSDTVFTSA-N
InChi (Click to copy)
InChI=1S/C30H34O18/c1-9-18(34)22(38)25(41)29(44-9)48-28-23(39)19(35)16(8-43-10(2)31)46-30(28)45-15-7-13(33)17-21(37)24(40)26(47-27(17)20(15)36)11-4-5-12(32)14(6-11)42-3/h4-7,9,16,18-19,22-23,25,28-30,32-36,38-41H,8H2,1-3H3/t9-,16+,18-,19+,22+,23-,25+,28+,29-,30+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)=C(O)C2OC(C3C=C(OC)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCGS0021
PubChem CID
23265669

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 567.52
Topological Polar Surface Area 288.87
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 2.94
Molar Refractivity 162.01

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Created at
-
Updated at
5th Nov 2021