Structure Database (LMSD)

Common Name
Poriolide
Systematic Name
Synonyms
LM ID
LMPK12140226
Formula
C29H26O12
Exact Mass
Calculate m/z
566.14243
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
MIOHHCVOLDOCCT-SCCVXPFZSA-N
InChi (Click to copy)
InChI=1S/C29H26O12/c1-11-19-9-21-23(24(11)33)18(32)8-20(39-21)13-3-5-16(30)14(7-13)12-2-4-17(31)15(6-12)28(37)38-10-22-25(34)26(35)27(36)29(40-19)41-22/h2-7,9,20,22,25-27,29-31,33-36H,8,10H2,1H3/t20-,22+,25+,26-,27+,29+/m0/s1
SMILES (Click to copy)
C12O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C4=CC(=CC=C4O)C4=CC(=CC=C4O)[C@H]4OC(C=1)=C(C(=O)C4)C(O)=C2C)O3

Other Databases

METABOLOMICS ID
FL2FAAGC0001
PubChem CID
42607892

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 6
Aromatic Rings 3
Rotatable Bonds 0
Van der Waals Molecular Volume 479.84
Topological Polar Surface Area 200.72
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 3.56
Molar Refractivity 141.01

Admin

Created at
-
Updated at
26th Oct 2021