Structure Database (LMSD)

Common Name
Perfoliatumin A
Systematic Name
Synonyms
  • Isoorientin 6''-O-p-hydroxybenzoate
LM ID
LMPK12110527
Formula
C28H24O13
Exact Mass
Calculate m/z
568.121695
Status
Curated
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/

String Representations

InChiKey (Click to copy)
HEXZRUBZGYRPRD-HGJNJSGGSA-N
InChi (Click to copy)
InChI=1S/C28H24O13/c29-13-4-1-11(2-5-13)28(38)39-10-20-23(34)25(36)26(37)27(41-20)22-17(33)9-19-21(24(22)35)16(32)8-18(40-19)12-3-6-14(30)15(31)7-12/h1-9,20,23,25-27,29-31,33-37H,10H2/t20-,23-,25+,26-,27+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=C(O)C=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C4C=CC(O)=CC=4)=O)O3)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FACCS0059
PubChem CID
44257964

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 4
Rotatable Bonds 6
Van der Waals Molecular Volume 470.15
Topological Polar Surface Area 229.65
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 3.70
Molar Refractivity 141.25

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Created at
-
Updated at
15th Nov 2021