Structure Database (LMSD)

Common Name
5-Methoxyafrormosin 7-O-laminaribioside
Systematic Name
Synonyms
LM ID
LMPK12050379
Formula
C30H36O16
Exact Mass
Calculate m/z
652.20034
Status
Active
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)
VNYUFHOFVFSLGN-PGNIFTOHSA-N
InChi (Click to copy)
InChI=1S/C30H36O16/c1-39-13-6-4-12(5-7-13)14-11-42-15-8-16(26(40-2)27(41-3)19(15)20(14)33)43-30-25(38)28(22(35)18(10-32)45-30)46-29-24(37)23(36)21(34)17(9-31)44-29/h4-8,11,17-18,21-25,28-32,34-38H,9-10H2,1-3H3/t17-,18-,21-,22-,23+,24-,25-,28+,29+,30-/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(OC)=C(OC)C2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAEAGS0008
PubChem CID
44257348

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 552.58
Topological Polar Surface Area 240.57
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 16
logP 2.82
Molar Refractivity 160.81

Admin

Created at
-
Updated at
19th Oct 2021