Structure Database (LMSD)

Common Name
Pinocembrin 7-apiosyl-(1->5)-apiosyl-(1->2)-glucoside
Systematic Name
5,7-Dihydroxyflavanone 7-apiosyl-(1->5)-apiosyl-(1->2)-glucoside
Synonyms
LM ID
LMPK12140145
Formula
C31H38O17
Exact Mass
Calculate m/z
682.210905
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
OGHKMYABKJLKTL-XXIVRLONSA-N
InChi (Click to copy)
InChI=1S/C31H38O17/c32-9-20-22(36)23(37)24(48-29-26(39)31(41,13-44-29)12-43-28-25(38)30(40,10-33)11-42-28)27(47-20)45-15-6-16(34)21-17(35)8-18(46-19(21)7-15)14-4-2-1-3-5-14/h1-7,18,20,22-29,32-34,36-41H,8-13H2/t18?,20-,22-,23+,24-,25+,26+,27-,28+,29+,30-,31-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@@H]([C@@](CO[C@H]4[C@@H]([C@@](CO)(CO4)O)O)(CO3)O)O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C(O)C2C(=O)CC(C3C=CC=CC=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FA9GS0010
PubChem CID
101188403

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 6
Aromatic Rings 2
Rotatable Bonds 10
Van der Waals Molecular Volume 579.85
Topological Polar Surface Area 272.03
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 1.78
Molar Refractivity 162.64

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Created at
-
Updated at
26th Oct 2021