Structure Database (LMSD)

Common Name
Orobol 7-O-sophoroside
Systematic Name
Synonyms
  • Compactin(Genista)
LM ID
LMPK12050238
Formula
C27H30O16
Exact Mass
Calculate m/z
610.15339
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VGMFHMLQOYWYHN-XHYOFSJDSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c28-6-16-20(34)22(36)24(38)26(41-16)43-25-23(37)21(35)17(7-29)42-27(25)40-10-4-14(32)18-15(5-10)39-8-11(19(18)33)9-1-2-12(30)13(31)3-9/h1-5,8,16-17,20-32,34-38H,6-7H2/t16-,17-,20-,21-,22+,23+,24-,25-,26+,27+/m1/s1
SMILES (Click to copy)
O([C@@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=C(O)C2C(=O)C(C3C=C(O)C(O)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAACGS0004
PubChem CID
44257301

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 500.68
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 1.91
Molar Refractivity 146.15

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Created at
-
Updated at
19th Oct 2021