Structure Database (LMSD)

Common Name
Prunin 6''-p-coumarate
Systematic Name
Synonyms
LM ID
LMPK12140245
Formula
C30H28O12
Exact Mass
Calculate m/z
580.15808
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)
PLORCKNHUZJPKH-PTROEBSBSA-N
InChi (Click to copy)
InChI=1S/C30H28O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-12,22,24,27-33,36-38H,13-14H2/b10-3+/t22?,24-,27-,28+,29-,30-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](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
FL2FAAGS0011
PubChem CID
6451088

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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Created at
-
Updated at
14th Oct 2021