Structure Database (LMSD)

Common Name
Cratenacin
Systematic Name
6''-Acetyl-4''-O-α-L-rhamnopyranosylvitexin
Synonyms
LM ID
LMPK12110252
Formula
C29H32O15
Exact Mass
Calculate m/z
620.174125
Status
Active
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)
HMBGJEJYEHGZIP-MGSFYKLHSA-N
InChi (Click to copy)
InChI=1S/C29H32O15/c1-10-21(35)22(36)25(39)29(41-10)44-26-18(9-40-11(2)30)43-28(24(38)23(26)37)20-15(33)7-14(32)19-16(34)8-17(42-27(19)20)12-3-5-13(31)6-4-12/h3-8,10,18,21-26,28-29,31-33,35-39H,9H2,1-2H3/t10-,18+,21-,22+,23+,24+,25+,26+,28-,29-/m0/s1
SMILES (Click to copy)
C1(O)=C([C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H]([C@@H]([C@H]([C@H]2O)O)O)C)COC(C)=O)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAACS0059
PubChem CID
102151119

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 523.85
Topological Polar Surface Area 250.18
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 3.28
Molar Refractivity 151.61

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Created at
-
Updated at
15th Dec 2021