Structure Database (LMSD)

Common Name
8-O-Methylretusin 7-O-laminaribioside
Systematic Name
Synonyms
LM ID
LMPK12050131
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]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
DTIUCLLKPFNSSV-IRYFRARZSA-N
InChi (Click to copy)
InChI=1S/C29H34O15/c1-38-13-5-3-12(4-6-13)15-11-40-25-14(19(15)32)7-8-16(26(25)39-2)41-29-24(37)27(21(34)18(10-31)43-29)44-28-23(36)22(35)20(33)17(9-30)42-28/h3-8,11,17-18,20-24,27-31,33-37H,9-10H2,1-2H3/t17-,18-,20-,21-,22+,23-,24-,27+,28+,29-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H](O)[C@@H](CO)O1)C1C=CC2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1OC

Other Databases

METABOLOMICS ID
FLIA3AGS0003
PubChem CID
44257258

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 526.49
Topological Polar Surface Area 231.34
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 2.81
Molar Refractivity 154.26

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Created at
-
Updated at
19th Oct 2021