Structure Database (LMSD)

Systematic Name
Pelargonidin 3-gentiotrioside
Synonyms
LM ID
LMPK12010022
Formula
C33H41O20
Exact Mass
Calculate m/z
757.219125
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)
XNYIPTHIAOGMDO-PQFOCHFESA-O
InChi (Click to copy)
InChI=1S/C33H40O20/c34-8-18-21(38)24(41)27(44)31(51-18)47-9-19-22(39)25(42)28(45)32(52-19)48-10-20-23(40)26(43)29(46)33(53-20)50-17-7-14-15(37)5-13(36)6-16(14)49-30(17)11-1-3-12(35)4-2-11/h1-7,18-29,31-34,38-46H,8-10H2,(H2-,35,36,37)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/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](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0008
PubChem CID
44256627

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 628.60
Topological Polar Surface Area 335.88
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 20
logP 1.48
Molar Refractivity 179.86

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Created at
-
Updated at
13th Dec 2021