Structure Database (LMSD)

Common Name
Embinoidin
Systematic Name
Synonyms
LM ID
LMPK12111024
Formula
C29H34O15
Exact Mass
Calculate m/z
622.189775
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)
NFERLOPAIHIYNM-AMXKIVMDSA-N
InChi (Click to copy)
InChI=1S/C29H34O15/c1-39-12-5-3-11(4-6-12)14-7-13(32)19-16(41-14)8-15(40-2)20(23(19)35)27-28(25(37)22(34)17(9-30)42-27)44-29-26(38)24(36)21(33)18(10-31)43-29/h3-8,17-18,21-22,24-31,33-38H,9-10H2,1-2H3/t17-,18-,21-,22-,24+,25+,26-,27+,28-,29+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FCBCS0006
PubChem CID
102056117

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 526.49
Topological Polar Surface Area 242.34
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.57
Molar Refractivity 153.74

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Created at
-
Updated at
27th Dec 2021