Structure Database (LMSD)

Common Name
Isocytisoside 6''-O-beta-D-apiofuranoside
Systematic Name
Synonyms
LM ID
LMPK12110441
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
DYQYRCPNMMAFPB-SBXPAPNGSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-37-12-4-2-11(3-5-12)15-6-13(29)18-16(40-15)7-14(30)19(21(18)32)24-23(34)22(33)20(31)17(41-24)8-38-26-25(35)27(36,9-28)10-39-26/h2-7,17,20,22-26,28,30-36H,8-10H2,1H3/t17-,20-,22+,23-,24+,25+,26-,27-/m1/s1
SMILES (Click to copy)
O1C[C@@](CO)(O)[C@@H](O)[C@@H]1OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](C2=C(O)C3C(=O)C=C(C4C=CC(OC)=CC=4)OC=3C=C2O)O1

Other Databases

METABOLOMICS ID
FL3FABCS0010
PubChem CID
44257880

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.62
Molar Refractivity 142.33

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Created at
-
Updated at
3rd Oct 2021