Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-glucoside
Synonyms
LM ID
LMPK12010058
Formula
C53H57O26
Exact Mass
Calculate m/z
1109.313815
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
OWGCIVGOYHGPEY-IZZJVOEUSA-O
InChi (Click to copy)
InChI=1S/C53H56O26/c1-68-33-14-23(4-11-29(33)57)5-12-39(59)71-22-38-44(64)46(66)50(79-52-49(41(61)30(58)21-72-52)78-40(60)13-6-24-15-34(69-2)42(62)35(16-24)70-3)53(77-38)75-36-19-28-31(73-48(36)25-7-9-26(55)10-8-25)17-27(56)18-32(28)74-51-47(67)45(65)43(63)37(20-54)76-51/h4-19,30,37-38,41,43-47,49-54,58,61,63-67H,20-22H2,1-3H3,(H3-,55,56,57,59,60,62)/p+1/t30-,37-,38-,41+,43-,44-,45+,46+,47-,49-,50-,51-,52+,53-/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]4[C@H](OC(/C=C/C5C=C(OC)C(O)=C(OC)C=5)=O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(OC)C=4)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0044
PubChem CID
44256663

Calculated Physicochemical Properties

Heavy Atoms 79
Rings 8
Aromatic Rings 5
Rotatable Bonds 20
Van der Waals Molecular Volume 954.42
Topological Polar Surface Area 395.94
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 26
logP 5.44
Molar Refractivity 275.13

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Created at
-
Updated at
9th Dec 2021