Structure Database (LMSD)

Common Name
Pseudobaptigenin 7-O-laminaribioside
Systematic Name
Synonyms
LM ID
LMPK12050044
Formula
C28H30O15
Exact Mass
Calculate m/z
606.158475
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)
MVXVJUZTOCOJJR-WITZSWEQSA-N
InChi (Click to copy)
InChI=1S/C28H30O15/c29-7-18-21(32)23(34)24(35)27(41-18)43-26-22(33)19(8-30)42-28(25(26)36)40-12-2-3-13-16(6-12)37-9-14(20(13)31)11-1-4-15-17(5-11)39-10-38-15/h1-6,9,18-19,21-30,32-36H,7-8,10H2/t18-,19-,21-,22-,23+,24-,25-,26+,27+,28-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H](O)[C@@H](CO)O1)C1C=CC2C(=O)C(C3C=CC4OCOC=4C=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIA1CGS0002
PubChem CID
102147470

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 6
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 496.83
Topological Polar Surface Area 235.48
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 2.52
Molar Refractivity 147.28

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Created at
-
Updated at
19th Oct 2021