Structure Database (LMSD)

Common Name
Triphyllin B
Systematic Name
Synonyms
LM ID
LMPK12020165
Formula
C29H38O16
Exact Mass
Calculate m/z
642.215991
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum
View studies deposited in Metabolomics Workbench in which this molecule has been identified

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Grypothrix triphylla (#872900)
Polypodiopsida (#241806)
Chemical and Chemotaxonomical Studies of Filices. LXI. Chemical Studies on the Constituents of Pronephrium triphyllum HOLLT.,
Chem Pharm Bull (Tokyo), 1985

String Representations

InChiKey (Click to copy)
WZGAICRUQPMGRL-UVFNWLARSA-N
InChi (Click to copy)
InChI=1S/C29H38O16/c1-10-25(44-28-23(39)21(37)19(35)16(8-31)42-28)13(7-30)27(45-29-24(40)22(38)20(36)17(9-32)43-29)18-14(34)6-15(41-26(10)18)11-2-4-12(33)5-3-11/h2-5,14-17,19-24,28-40H,6-9H2,1H3/t14-,15+,16+,17+,19+,20+,21-,22-,23+,24+,28-,29-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C)C2O[C@@H](C3C=CC(O)=CC=3)C[C@H](O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1CO

Other Databases

METABOLOMICS ID
FL64AAGM0001
PubChem CID
21636258

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 551.46
Topological Polar Surface Area 274.89
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 0.54
Molar Refractivity 153.04

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Created at
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Updated at
1st May 2025