Structure Database (LMSD)

Common Name
Mammea A/BA
Systematic Name
5,7-Dihydroxy-6-(3-methylbut-2-enyl)-8-(3-methylbutyryl)-4-phenylcoumarin
Synonyms
LM ID
LMPK12100020
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)
SBHOAZQBEGVQLJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)21-18(16-8-6-5-7-9-16)13-20(27)30-25(21)22(24(17)29)19(26)12-15(3)4/h5-10,13,15,28-29H,11-12H2,1-4H3
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)CC(C)C

Other Databases

HMDB ID
HMDB0030779
CHEBI ID
69992
METABOLOMICS ID
FLNAA9NI0005
PubChem CID
5748555

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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