Structure Database (LMSD)

Common Name
Maritimetin 6-(6''-p-coumarylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12130011
Formula
C30H26O13
Exact Mass
Calculate m/z
594.137345
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
JEBDJWVQHWVRFP-JLSFGLERSA-N
InChi (Click to copy)
InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)4-10-23(34)40-13-22-25(36)27(38)28(39)30(43-22)42-20-9-7-17-24(35)21(41-29(17)26(20)37)12-15-3-8-18(32)19(33)11-15/h1-12,22,25,27-28,30-33,36-39H,13H2/b10-4+,21-12?/t22-,25-,27+,28-,30-/m1/s1
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C(O)=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O1)C=C2

Other Databases

METABOLOMICS ID
FL1A3CGS0003
PubChem CID
42607746

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 513.01
Topological Polar Surface Area 216.81
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 3.28
Molar Refractivity 149.27

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Created at
-
Updated at
13th Oct 2021