Structure Database (LMSD)

Common Name
Peonidin 3-gentiobioside
Systematic Name
5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(β-D-glucopyranosyl-β-D-glucopyranosyl)-1-benzopyrylium
Synonyms
LM ID
LMPK12010236
Formula
C28H33O16
Exact Mass
Calculate m/z
625.176866
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/
Lathyrus odoratus (#3859)
Magnoliopsida (#3398)
Plant polyphenols IX. The glycosidic pattern of anthocyanin pigments,
Phytochemistry, 1963

String Representations

InChiKey (Click to copy)
DKVCDKCLHKKBNC-DPOJTEBASA-O
InChi (Click to copy)
InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)31)26-17(7-12-14(32)5-11(30)6-15(12)41-26)42-28-25(38)23(36)21(34)19(44-28)9-40-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-29,33-38H,8-9H2,1H3,(H2-,30,31,32)/p+1/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(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

Other Databases

METABOLOMICS ID
FL7AADGL0005
PubChem CID
102153854

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 519.30
Topological Polar Surface Area 263.89
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 1.94
Molar Refractivity 150.73

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Created at
-
Updated at
6th Dec 2024