Structure Database (LMSD)

Common Name
Eruberin B
Systematic Name
Synonyms
LM ID
LMPK12020168
Formula
C30H40O15
Exact Mass
Calculate m/z
640.236725
Status
Active
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)
WZHCAAJIMBUYAS-KXKATYLASA-N
InChi (Click to copy)
InChI=1S/C30H40O15/c1-11-26(44-29-24(38)22(36)20(34)17(9-31)42-29)12(2)28(45-30-25(39)23(37)21(35)18(10-32)43-30)19-15(33)8-16(41-27(11)19)13-4-6-14(40-3)7-5-13/h4-7,15-18,20-25,29-39H,8-10H2,1-3H3/t15-,16+,17+,18+,20+,21+,22-,23-,24+,25+,29-,30-/m0/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](O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1C

Other Databases

METABOLOMICS ID
FL64ABGM0002
PubChem CID
21636256

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 559.97
Topological Polar Surface Area 243.66
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 1.66
Molar Refractivity 156.75

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Created at
-
Updated at
15th Oct 2021