Structure Database (LMSD)

Common Name
Iristectorigenin A 7-O-gentiobioside
Systematic Name
Synonyms
LM ID
LMPK12050397
Formula
C29H34O17
Exact Mass
Calculate m/z
654.179605
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)
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

Other Databases

METABOLOMICS ID
FLIAECGS0005
PubChem CID
102402414

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

Admin

Created at
-
Updated at
19th Oct 2021