Structure Database (LMSD)

O HO OH OH O O HO OH OH OH + O OH HO OH O
Systematic Name
Pelargonidin 3-gentiobioside
Synonyms
LM ID
LMPK12010019
Formula
C27H31O15
Exact Mass
Calculate m/z
595.1663
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
FFLWSYWCEZNCNG-ZOTFFYTFSA-O
InChi (Click to copy)
InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)38-9-18-20(33)22(35)24(37)27(42-18)40-16-7-13-14(31)5-12(30)6-15(13)39-25(16)10-1-3-11(29)4-2-10/h1-7,17-24,26-28,32-37H,8-9H2,(H2-,29,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/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)O4)O3)=CC=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL7AAAGL0005
PubChem CID
101429627

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 493.21
Topological Polar Surface Area 254.66
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 1.93
Molar Refractivity 144.18

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Created at
-
Updated at
21st Sep 2021