Structure Database (LMSD)

Common Name
Elatin(flavonoid)
Systematic Name
Synonyms
LM ID
LMPK12110501
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
NPMISSRZJYIZNR-KEDMASJLSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c1-7-17(32)21(36)23(38)27(40-7)16-20(35)15(26-24(39)22(37)18(33)13(6-28)42-26)19(34)14-11(31)5-12(41-25(14)16)8-2-3-9(29)10(30)4-8/h2-5,7,13,17-18,21-24,26-30,32-39H,6H2,1H3/t7-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FACCS0033
PubChem CID
44257938

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 275.34
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 15
logP 1.82
Molar Refractivity 143.30

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Created at
-
Updated at
29th Nov 2021