Structure Database (LMSD)

Systematic Name
5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin 5-O-xylosyl-(1->6)-glucoside
Synonyms
LM ID
LMPK12100044
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GXDJGKMWLJOJFR-WUSKNVGPSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c1-37-11-5-16-20(12(7-19(31)40-16)10-2-3-13(28)14(29)4-10)17(6-11)41-27-25(36)23(34)22(33)18(42-27)9-39-26-24(35)21(32)15(30)8-38-26/h2-7,15,18,21-30,32-36H,8-9H2,1H3/t15-,18-,21+,22-,23+,24-,25-,26+,27-/m1/s1
SMILES (Click to copy)
C1(OC)C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)O2)C2C(C3C=C(O)C(O)=CC=3)=CC(=O)OC=2C=1

Other Databases

METABOLOMICS ID
FLNACCGS0004
PubChem CID
14134097

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 242.34
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.57
Molar Refractivity 144.52

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Created at
-
Updated at
23rd Sep 2021