Structure Database (LMSD)

Common Name
Anhydroicaritin 3,7-diglucoside
Systematic Name
Synonyms
LM ID
LMPK12112008
Formula
C33H40O16
Exact Mass
Calculate m/z
692.231641
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
OKSDRSVOPASNHO-KSEOACTISA-N
InChi (Click to copy)
InChI=1S/C33H40O16/c1-13(2)4-9-16-18(45-32-27(42)25(40)22(37)19(11-34)46-32)10-17(36)21-24(39)31(49-33-28(43)26(41)23(38)20(12-35)47-33)29(48-30(16)21)14-5-7-15(44-3)8-6-14/h4-8,10,19-20,22-23,25-28,32-38,40-43H,9,11-12H2,1-3H3/t19-,20-,22-,23-,25+,26+,27-,28-,32-,33+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C/C=C(/C)\C)C2OC(C3C=CC(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FABGI0006
PubChem CID
102075698

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 601.84
Topological Polar Surface Area 262.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 3.37
Molar Refractivity 174.27

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Created at
-
Updated at
1st Dec 2021