Structure Database (LMSD)

Systematic Name
Peonidin 3-gentiotrioside
Synonyms
LM ID
LMPK12010239
Formula
C34H43O21
Exact Mass
Calculate m/z
787.22969
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)
GIPOLQTYBBGBER-ZZEFOAGVSA-O
InChi (Click to copy)
InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)37)31-18(7-13-15(38)5-12(36)6-16(13)51-31)52-34-30(47)27(44)24(41)21(55-34)10-50-33-29(46)26(43)23(40)20(54-33)9-49-32-28(45)25(42)22(39)19(8-35)53-32/h2-7,19-30,32-35,39-47H,8-10H2,1H3,(H2-,36,37,38)/p+1/t19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,30-,32-,33-,34-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=CC=3)C(O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[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)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AADGL0008
PubChem CID
44256844

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 654.69
Topological Polar Surface Area 345.11
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 21
logP 1.48
Molar Refractivity 186.42

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Created at
-
Updated at
13th Dec 2021