Structure Database (LMSD)

Common Name
Phylloflavan
Systematic Name
Synonyms
LM ID
LMPK12020109
Formula
C26H26O10
Exact Mass
Calculate m/z
498.1526
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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/

String Representations

InChiKey (Click to copy)
FKDRTLFRRHQTGU-TYFWRAIDSA-N
InChi (Click to copy)
InChI=1S/C26H26O10/c27-15(4-1-13-2-5-18(29)21(32)7-13)11-25(34)35-24-12-17-20(31)9-16(28)10-23(17)36-26(24)14-3-6-19(30)22(33)8-14/h2-3,5-10,15,24,26-33H,1,4,11-12H2/t15-,24-,26+/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](OC(C[C@@]([H])(O)CCC3C=C(O)C(O)=CC=3)=O)CC2=C(O)C=1

Other Databases

CHEBI ID
179873
METABOLOMICS ID
FL63ACNS0025
PubChem CID
457885

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 437.72
Topological Polar Surface Area 179.21
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 3.46
Molar Refractivity 126.24

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Updated at
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