Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-p-coumarylglucoside)-5-(6'''-acetylglucoside)
Synonyms
LM ID
LMPK12010446
Formula
C38H39O18
Exact Mass
Calculate m/z
783.213645
Status
Curated
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)
NRMCGRZJALTCIN-UGSGSFAZSA-O
InChi (Click to copy)
InChI=1S/C38H38O18/c1-17(39)50-15-27-30(44)32(46)34(48)37(55-27)53-25-13-22(42)12-24-23(25)14-26(36(52-24)19-5-9-21(41)10-6-19)54-38-35(49)33(47)31(45)28(56-38)16-51-29(43)11-4-18-2-7-20(40)8-3-18/h2-14,27-28,30-35,37-38,44-49H,15-16H2,1H3,(H2-,40,41,42,43)/p+1/t27-,28-,30-,31-,32+,33+,34-,35-,37-,38-/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(=O)/C=C/C4C=CC(O)=CC=4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0033
PubChem CID
44257044

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 670.78
Topological Polar Surface Area 287.03
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 4.12
Molar Refractivity 194.84

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Created at
-
Updated at
23rd Sep 2021