Structure Database (LMSD)

Common Name
Typhaneoside
Systematic Name
Synonyms
LM ID
LMPK12112350
Formula
C34H42O20
Exact Mass
Calculate m/z
770.22695
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/
Typha angustifolia (#59011)
Magnoliopsida (#3398)
[Studies on the constituents of the flavonoids from the pollen of Typha angustfolia L. (puhuang)],
Yao Xue Xue Bao, 1986
Pubmed ID: 3811929

String Representations

InChiKey (Click to copy)
POMAQDQEVHXLGT-QDYYQVSOSA-N
InChi (Click to copy)
InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24+,25+,26-,27+,28+,31+,32+,33-,34-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
191968
METABOLOMICS ID
FL5FADGL0022
PubChem CID
44566503

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 644.58
Topological Polar Surface Area 323.56
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 20
logP 2.95
Molar Refractivity 184.58

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Created at
-
Updated at
29th Nov 2021