Structure Database (LMSD)

Common Name
Tricin 7-neohesperidoside
Systematic Name
Synonyms
LM ID
LMPK12110862
Formula
C29H34O16
Exact Mass
Calculate m/z
638.18469
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)
AIBMPOJXBGZIPQ-QWNFCSOYSA-N
InChi (Click to copy)
InChI=1S/C29H34O16/c1-10-21(33)24(36)26(38)28(41-10)45-27-25(37)23(35)19(9-30)44-29(27)42-12-6-13(31)20-14(32)8-15(43-16(20)7-12)11-4-17(39-2)22(34)18(5-11)40-3/h4-8,10,19,21,23-31,33-38H,9H2,1-3H3/t10-,19+,21-,23+,24+,25-,26+,27+,28-,29+/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)=CC2OC(C3C=C(OC)C(O)=C(OC)C=3)=CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
131777
METABOLOMICS ID
FL3FAIGS0004
PubChem CID
102158614

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 535.28
Topological Polar Surface Area 251.57
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 2.97
Molar Refractivity 155.69

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Created at
-
Updated at
26th Oct 2021