Structure Database (LMSD)

Common Name
Eruberin C
Systematic Name
Synonyms
LM ID
LMPK12020172
Formula
C31H42O15
Exact Mass
Calculate m/z
654.252375
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
MQPDBDMSPVPGHL-PURGIIITSA-N
InChi (Click to copy)
InChI=1S/C31H42O15/c1-12-27(45-30-25(38)23(36)21(34)18(10-32)43-30)13(2)29(46-31-26(39)24(37)22(35)19(11-33)44-31)20-17(41-4)9-16(42-28(12)20)14-5-7-15(40-3)8-6-14/h5-8,16-19,21-26,30-39H,9-11H2,1-4H3/t16-,17+,18-,19-,21-,22-,23+,24+,25-,26-,30+,31+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C)C2O[C@@H](C3C=CC(OC)=CC=3)C[C@H](OC)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1C

Other Databases

METABOLOMICS ID
FL64DBGM0001
PubChem CID
44257140

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 577.27
Topological Polar Surface Area 232.66
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.31
Molar Refractivity 161.54

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Created at
-
Updated at
18th Oct 2021