Structure Database (LMSD)

Common Name
Palasitrin
Systematic Name
Synonyms
LM ID
LMPK12130006
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
HXDMAFOJZRTAQK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c28-8-17-20(32)22(34)24(36)26(41-17)38-11-2-3-12-14(7-11)39-16(19(12)31)6-10-1-4-13(30)15(5-10)40-27-25(37)23(35)21(33)18(9-29)42-27/h1-7,17-18,20-30,32-37H,8-9H2
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(OC4OC(CO)C(O)C(O)C4O)C(O)=CC=3)OC=1C=C(OC1OC(CO)C(O)C(O)C1O)C=C2

Other Databases

METABOLOMICS ID
FL1A1CGS0002
PubChem CID
42607742

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 502.79
Topological Polar Surface Area 251.50
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 0.80
Molar Refractivity 142.37

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Updated at
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