Structure Database (LMSD)

Common Name
Isoporiolide
Systematic Name
Synonyms
LM ID
LMPK12140227
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)
ZGRAFMJBVGBGRY-YHTNOUMASA-N
InChi (Click to copy)
InChI=1S/C29H26O12/c1-11-18-9-20-22(23(11)32)17(31)8-19(39-20)12-5-6-16(30)15(7-12)13-3-2-4-14(24(13)33)28(37)38-10-21-25(34)26(35)27(36)29(40-18)41-21/h2-7,9,19,21,25-27,29-30,32-36H,8,10H2,1H3/t19-,21+,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=C(O)C(=CC=C4)C4=CC(=CC=C4O)[C@H]4OC(C=1)=C(C(=O)C4)C(O)=C2C)O3

Other Databases

METABOLOMICS ID
FL2FAAGC0002
PubChem CID
42607893

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

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Created at
-
Updated at
14th Oct 2021