Structure Database (LMSD)

Common Name
Iristectorigenin A 7-O-gentiobioside
Systematic Name
Synonyms
LM ID
LMPK12050397
Status
Active
Exact Mass
Calculate m/z
654.179605
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
DARREVOKIDQGOV-SFMJQTNTSA-N
InChi (Click to copy)
InChI=1S/C29H34O17/c1-40-13-4-3-10(5-12(13)31)11-8-42-14-6-15(27(41-2)22(35)18(14)19(11)32)44-29-26(39)24(37)21(34)17(46-29)9-43-28-25(38)23(36)20(33)16(7-30)45-28/h3-6,8,16-17,20-21,23-26,28-31,33-39H,7,9H2,1-2H3/t16-,17-,20-,21-,23+,24+,25-,26-,28-,29-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O1)C1C(OC)=C(O)C2C(=O)C(C3C=C(O)C(OC)=CC=3)=COC=2C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 544.07
Topological Polar Surface Area 271.80
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 2.22
Molar Refractivity 157.59

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Created at
-
Updated at
19th Oct 2021