Structure Database (LMSD)

O HO HO OH O O O O OH O O O O
Common Name
Afrormosin 7-O-(6''-malonylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12050099
Formula
C26H26O13
Exact Mass
Calculate m/z
546.137345
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

String Representations

InChiKey (Click to copy)
HOWDEROVXAADRI-OMJUENHASA-N
InChi (Click to copy)
InChI=1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-16-8-18(17(35-2)7-14(16)22(15)30)38-26-25(33)24(32)23(31)19(39-26)11-37-21(29)9-20(27)28/h3-8,10,19,23-26,31-33H,9,11H2,1-2H3,(H,27,28)/t19-,23-,24+,25-,26-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O1)C1C(OC)=CC2C(=O)C(C3C=CC(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
FLIA2AGS0006
PubChem CID
101089085

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 464.09
Topological Polar Surface Area 193.49
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 13
logP 3.30
Molar Refractivity 134.70

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Created at
-
Updated at
18th Oct 2021