Structure Database (LMSD)

Common Name
Triphyllin A
Systematic Name
Synonyms
LM ID
LMPK12020169
Formula
C30H40O16
Exact Mass
Calculate m/z
656.23164
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
KIOGDCNEFKPDDB-KXKATYLASA-N
InChi (Click to copy)
InChI=1S/C30H40O16/c1-11-26(45-29-24(39)22(37)20(35)17(9-32)43-29)14(8-31)28(46-30-25(40)23(38)21(36)18(10-33)44-30)19-15(34)7-16(42-27(11)19)12-3-5-13(41-2)6-4-12/h3-6,15-18,20-25,29-40H,7-10H2,1-2H3/t15-,16+,17+,18+,20+,21+,22-,23-,24+,25+,29-,30-/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(OC)=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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL64ABGM0003
PubChem CID
21636257

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 568.76
Topological Polar Surface Area 263.89
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 0.84
Molar Refractivity 157.93

Admin

Created at
-
Updated at
18th Oct 2021