Structure Database (LMSD)

Systematic Name
Pelargonidin 3-p-coumarylglucoside
Synonyms
LM ID
LMPK12010031
Formula
C30H27O12
Exact Mass
Calculate m/z
579.150255
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VZPBBOAZFCREMQ-SHPGVJHPSA-O
InChi (Click to copy)
InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24,26-28,30,36-38H,14H2,(H3-,31,32,33,34,35)/p+1/t24-,26-,27+,28-,30-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)=CC=2C(O)=C1

Other Databases

KEGG ID
C16368
CHEBI ID
80475
METABOLOMICS ID
FL7AAAGL0017
PubChem CID
23724733

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 494.64
Topological Polar Surface Area 199.74
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 4.36
Molar Refractivity 149.51

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Created at
-
Updated at
9th Dec 2021