Structure Database (LMSD)

Common Name
Hovetrichoside D
Systematic Name
2,4,6,4'-Tetrahydroxy-2-benzylcoumaranone 4-glucoside 4'-rhamnoside
Synonyms
  • Maesopsin 4-glucoside 4'-rhamnoside
LM ID
LMPK12130071
Formula
C27H32O15
Exact Mass
Calculate m/z
596.174125
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GRXIBUCMIOIMAU-UKILVTAVSA-N
InChi (Click to copy)
InChI=1S/C27H32O15/c1-10-18(30)20(32)22(34)25(38-10)39-13-4-2-11(3-5-13)8-27(37)24(36)17-14(6-12(29)7-15(17)42-27)40-26-23(35)21(33)19(31)16(9-28)41-26/h2-7,10,16,18-23,25-26,28-35,37H,8-9H2,1H3/t10-,16+,18-,19+,20+,21-,22+,23+,25-,26+,27?/m0/s1
SMILES (Click to copy)
C1(O)C=C2OC(O)(CC3C=CC(O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)=CC=3)C(=O)C2=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=1

Other Databases

METABOLOMICS ID
FL1BAAGS0003
PubChem CID
21635757

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 505.43
Topological Polar Surface Area 251.50
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 0.72
Molar Refractivity 141.66

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Created at
-
Updated at
23rd Sep 2021