Structure Database (LMSD)

Common Name
Mammea A/BB
Systematic Name
5,7-Dihydroxy-6-(3-methylbut-2-enyl)-8-(2-methylbutyryl)-4-phenylcoumarin
Synonyms
LM ID
LMPK12100021
Formula
C25H26O5
Exact Mass
Calculate m/z
406.178025
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ZZRRSYITGMMRPP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O5/c1-5-15(4)22(27)21-24(29)17(12-11-14(2)3)23(28)20-18(13-19(26)30-25(20)21)16-9-7-6-8-10-16/h6-11,13,15,28-29H,5,12H2,1-4H3
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/C)=C(O)C2C(C3C=CC=CC=3)=CC(=O)OC=2C=1C(=O)C(C)CC

Other Databases

HMDB ID
HMDB0030780
CHEBI ID
175252
METABOLOMICS ID
FLNAA9NI0006
PubChem CID
11750116

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 388.83
Topological Polar Surface Area 87.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 6.51
Molar Refractivity 118.28

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Updated at
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