Structure Database (LMSD)

Systematic Name
5,7,3',4'-Tetrahydroxy-4-phenylcoumarin 5-O-apiosyl-(1->6)-glucoside
Synonyms
LM ID
LMPK12100034
Formula
Exact Mass
Calculate m/z
580.142825
Status
Active

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
URQNORFSMLKGLE-JEQMPJCPSA-N
InChi (Click to copy)
InChI=1S/C26H28O15/c27-8-26(36)9-38-25(23(26)35)37-7-17-20(32)21(33)22(34)24(41-17)40-16-5-11(28)4-15-19(16)12(6-18(31)39-15)10-1-2-13(29)14(30)3-10/h1-6,17,20-25,27-30,32-36H,7-9H2/t17-,20-,21+,22-,23+,24-,25-,26-/m1/s1
SMILES (Click to copy)
C1(O)C=C(O[C@@H]2O[C@H](CO[C@H]3[C@H](O)[C@](CO)(O)CO3)[C@@H](O)[C@H](O)[C@H]2O)C2C(C3C=C(O)C(O)=CC=3)=CC(=O)OC=2C=1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 474.59
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.27
Molar Refractivity 139.63

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Updated at
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