Structure Database (LMSD)

Common Name
Dalpanin
Systematic Name
Synonyms
LM ID
LMPK12050477
Formula
C26H30O12
Exact Mass
Calculate m/z
534.17373
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
FBAPMDCZDDOJRF-VEWMLLAHSA-N
InChi (Click to copy)
InChI=1S/C26H30O12/c1-26(2,35)17-4-9-3-10(12(28)6-15(9)37-17)11-8-36-24-18(20(11)31)13(29)5-14(30)19(24)25-23(34)22(33)21(32)16(7-27)38-25/h3,5-6,11,16-17,21-23,25,27-30,32-35H,4,7-8H2,1-2H3/t11?,16-,17?,21-,22+,23-,25+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OCC(C3C(O)=CC4OC(C(O)(C)C)CC=4C=3)C(=O)C=2C(O)=C1

Other Databases

KEGG ID
C10416
CHEBI ID
4310
METABOLOMICS ID
FLIBALCF0001
PubChem CID
442769

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 461.76
Topological Polar Surface Area 212.81
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 2.04
Molar Refractivity 131.63

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Created at
-
Updated at
18th Oct 2021