Structure Database (LMSD)

Common Name
Petunidin 3-sambubioside
Systematic Name
3,5,7,3',4'-Pentahydroxy-5'-methoxyflavylium 3-xylosyl-(1->2)-glucoside
Synonyms
  • Petunidin 3-(2-xylosylglucoside)
  • Petunidin 3-O-beta-D-sambubioside
LM ID
LMPK12010363
Formula
C27H31O16
Exact Mass
Calculate m/z
611.161215
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/
Vaccinium padifolium (#180765)
Magnoliopsida (#3398)
Anthocyanins in blue berries of Vaccinium padifolium,
Phytochemistry, 1999

String Representations

InChiKey (Click to copy)
GUVCTUQWASBOTK-SNQPDBAWSA-O
InChi (Click to copy)
InChI=1S/C27H30O16/c1-38-16-3-9(2-13(31)19(16)33)24-17(6-11-12(30)4-10(29)5-15(11)40-24)41-27-25(22(36)21(35)18(7-28)42-27)43-26-23(37)20(34)14(32)8-39-26/h2-6,14,18,20-23,25-28,32,34-37H,7-8H2,1H3,(H3-,29,30,31,33)/p+1/t14-,18-,20+,21-,22+,23-,25-,26+,27-/m1/s1
SMILES (Click to copy)
C1(O)=CC(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(O)C=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC1=2

Other Databases

METABOLOMICS ID
FL7AAHGL0016
PubChem CID
101006856

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 502.00
Topological Polar Surface Area 263.89
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 2.00
Molar Refractivity 145.88

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Created at
-
Updated at
2nd Dec 2024