Structure Database (LMSD)

Common Name
Orobol 7-O-(6''-malonylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12050237
Formula
C24H22O14
Exact Mass
Calculate m/z
534.10096
Status
Curated
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)
YMKBDPAXCTWFFC-RSEYPYQYSA-N
InChi (Click to copy)
InChI=1S/C24H22O14/c25-12-2-1-9(3-13(12)26)11-7-35-15-5-10(4-14(27)19(15)20(11)31)37-24-23(34)22(33)21(32)16(38-24)8-36-18(30)6-17(28)29/h1-5,7,16,21-27,32-34H,6,8H2,(H,28,29)/t16-,21-,22+,23-,24-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O1)C1C=C(O)C2C(=O)C(C3C=C(O)C(O)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAACGS0003
PubChem CID
102463143

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 438.28
Topological Polar Surface Area 235.72
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.40
Molar Refractivity 126.59

Admin

Created at
-
Updated at
18th Oct 2021