Structure Database (LMSD)

Common Name
Mammeisin
Systematic Name
Synonyms
LM ID
LMPK12100002
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]

String Representations

InChiKey (Click to copy)
JIFOADIANOIMSK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)22(19(26)12-15(3)4)24(29)21-18(13-20(27)30-25(17)21)16-8-6-5-7-9-16/h5-10,13,15,28-29H,11-12H2,1-4H3
SMILES (Click to copy)
C1(C(=O)CC(C)C)=C(O)C2C(C3=CC=CC=C3)=CC(=O)OC=2C(C/C=C(/C)\C)=C1O

Other Databases

KEGG ID
C09275
HMDB ID
HMDB0034269
CHEBI ID
69990
PubChem CID
5281419

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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