Structure Database (LMSD)

Common Name
Amorphigenol O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12060005
Formula
C29H34O13
Exact Mass
Calculate m/z
590.199945
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LRSAWVIIJXAORQ-AVAFNCKQSA-N
InChi (Click to copy)
InChI=1S/C29H34O13/c1-29(11-31,42-28-26(35)25(34)24(33)19(9-30)41-28)21-7-14-15(39-21)5-4-12-23(32)22-13-6-17(36-2)18(37-3)8-16(13)38-10-20(22)40-27(12)14/h4-6,8,19-22,24-26,28,30-31,33-35H,7,9-11H2,1-3H3/t19-,20-,21-,22+,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)O1)C([C@@H]1OC2C=CC3C(=O)[C@@]4([H])C5C(OC[C@@]4([H])OC=3C=2C1)=CC(OC)=C(OC)C=5)(CO)C

Other Databases

METABOLOMICS ID
FLIF1LGF0004
PubChem CID
101427485

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 6
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 510.09
Topological Polar Surface Area 191.11
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 2.84
Molar Refractivity 147.00

Admin

Created at
-
Updated at
11th Jan 2022