Structure Database (LMSD)

O HO O OH O HO OH O O O OH OH
Common Name
Prunin 3''-p-coumarate
Systematic Name
Synonyms
LM ID
LMPK12140246
Formula
C30H28O12
Exact Mass
Calculate m/z
580.15808
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
BEHIONSZUBFJLA-XCVCLJGOSA-N
InChi (Click to copy)
InChI=1S/C30H28O12/c31-14-24-27(37)29(42-25(36)10-3-15-1-6-17(32)7-2-15)28(38)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-12,22,24,27-34,37-38H,13-14H2/b10-3+
SMILES (Click to copy)
C1(OC2OC(CO)C(O)C(OC(/C=C/C3C=CC(O)=CC=3)=O)C2O)=CC2OC(C3C=CC(O)=CC=3)CC(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FAAGS0012
PubChem CID
42607910

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 506.86
Topological Polar Surface Area 196.58
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 3.67
Molar Refractivity 146.99

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Updated at
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