Structure Database (LMSD)

HO O O HO O OH HO HO O O OH O
Systematic Name
5,4'-Dihydroxy-6-C-prenylflavanone 4'-xylosyl-(1->2)-rhamnoside
Synonyms
LM ID
LMPK12140101
Formula
C31H38O12
Exact Mass
Calculate m/z
602.23633
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
ZJJKXIQHONOIPV-CQKPLMTESA-N
InChi (Click to copy)
InChI=1S/C31H38O12/c1-14(2)4-5-17-8-11-21-23(25(17)35)19(32)12-22(42-21)16-6-9-18(10-7-16)41-31-29(27(37)24(34)15(3)40-31)43-30-28(38)26(36)20(33)13-39-30/h4,6-11,15,20,22,24,26-31,33-38H,5,12-13H2,1-3H3/t15-,20+,22?,24-,26-,27+,28+,29+,30-,31-/m0/s1
SMILES (Click to copy)
C1C(C/C=C(\C)/C)=C(O)C2C(=O)CC(C3C=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)CO5)[C@H](O)[C@@H](O)[C@H](C)O4)=CC=3)OC=2C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2F9AGI0001
PubChem CID
42607839

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 545.62
Topological Polar Surface Area 190.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 4.14
Molar Refractivity 154.71

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Created at
-
Updated at
28th Sep 2021