Structure Database (LMSD)

Common Name
4-Hydroxyrottlerin
Systematic Name
Synonyms
LM ID
LMPK12120262
Formula
C30H28O9
Exact Mass
Calculate m/z
532.173335
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VBFAFCWNQAXIRN-JXMROGBWSA-N
InChi (Click to copy)
InChI=1S/C30H28O9/c1-14-24(34)19(27(37)22(15(2)31)25(14)35)13-20-26(36)18-11-12-30(3,4)39-29(18)23(28(20)38)21(33)10-7-16-5-8-17(32)9-6-16/h5-12,32,34-38H,13H2,1-4H3/b10-7+
SMILES (Click to copy)
C1=CC(O)=CC=C1/C=C/C(=O)C1C(O)=C(CC2C(O)=C(C)C(O)=C(C(=O)C)C=2O)C(O)=C2C=CC(C)(C)OC=12

Other Databases

METABOLOMICS ID
FL1CAANP0004
PubChem CID
5318333

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 490.21
Topological Polar Surface Area 166.82
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 5.39
Molar Refractivity 144.48

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Updated at
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