Structure Database (LMSD)

Systematic Name
Pelargonidin 3-glucoside-5-(6''-acetylglucoside)
Synonyms
LM ID
LMPK12010037
Formula
C29H33O16
Exact Mass
Calculate m/z
637.176865
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)
WHGIHNHKFKWHED-SOVXHDQISA-O
InChi (Click to copy)
InChI=1S/C29H32O16/c1-11(31)40-10-20-22(35)24(37)26(39)28(45-20)42-17-7-14(33)6-16-15(17)8-18(27(41-16)12-2-4-13(32)5-3-12)43-29-25(38)23(36)21(34)19(9-30)44-29/h2-8,19-26,28-30,34-39H,9-10H2,1H3,(H-,32,33)/p+1/t19-,20-,21-,22-,23+,24+,25-,26-,28-,29-/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)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
FL7AAAGL0023
PubChem CID
101682297

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 533.96
Topological Polar Surface Area 260.73
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.15
Molar Refractivity 153.82

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Created at
-
Updated at
9th Dec 2021