Structure Database (LMSD)

Common Name
Neoeriocitrin
Systematic Name
Synonyms
LM ID
LMPK12140359
Formula
C27H32O15
Exact Mass
Calculate m/z
596.174125
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
OBKKEZLIABHSGY-DOYQYKRZSA-N
InChi (Click to copy)
InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C2O[C@]([H])(C3C=CC(O)=C(O)C=3)CC(=O)C2=C(O)C=1

Other Databases

KEGG ID
C09805
CHEBI ID
7502
METABOLOMICS ID
FL2FACGS0001
PubChem CID
114627

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 505.43
Topological Polar Surface Area 251.50
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 1.69
Molar Refractivity 141.42

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Created at
-
Updated at
8th Jun 2021