Structure Database (LMSD)

Common Name
Perfoliatumin B
Systematic Name
Synonyms
  • Isoorientin 6''-O-p-methoxybenzoate
LM ID
LMPK12110528
Formula
C29H26O13
Exact Mass
Calculate m/z
582.137345
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)
ABOAYSDXCTXHRC-CBYDYUFMSA-N
InChi (Click to copy)
InChI=1S/C29H26O13/c1-39-14-5-2-12(3-6-14)29(38)40-11-21-24(34)26(36)27(37)28(42-21)23-18(33)10-20-22(25(23)35)17(32)9-19(41-20)13-4-7-15(30)16(31)8-13/h2-10,21,24,26-28,30-31,33-37H,11H2,1H3/t21-,24-,26+,27-,28+/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(OC)=CC=4)=O)O3)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FACCS0060
PubChem CID
44257965

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 487.45
Topological Polar Surface Area 218.65
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 4.00
Molar Refractivity 146.14

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Created at
-
Updated at
23rd Dec 2021