Structure Database (LMSD)

Common Name
Prunin 3'',6''-di-p-coumarate
Systematic Name
Synonyms
LM ID
LMPK12140247
Formula
C39H34O14
Exact Mass
Calculate m/z
726.19486
Status
Curated
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)
YHSNRKOEKHUGSK-MNTHYFCQSA-N
InChi (Click to copy)
InChI=1S/C39H34O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)38(53-34(46)16-6-22-3-11-25(41)12-4-22)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-18,30,32,36-43,47-48H,19-20H2/b15-5+,16-6+/t30?,32-,36-,37-,38+,39-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](OC(/C=C/C3C=CC(O)=CC=3)=O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)=CC2OC(C3C=CC(O)=CC=3)CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL2FAAGS0013
PubChem CID
23760111

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 643.68
Topological Polar Surface Area 222.88
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 5.64
Molar Refractivity 188.00

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Created at
-
Updated at
26th Oct 2021