Structure Database (LMSD)

Common Name
Fujikinetin 7-O-laminaribioside
Systematic Name
Synonyms
LM ID
LMPK12050107
Formula
C29H32O16
Exact Mass
Calculate m/z
636.16904
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)
SPYSWCKQXSPVLD-NCGRWFEPSA-N
InChi (Click to copy)
InChI=1S/C29H32O16/c1-38-16-5-12-15(39-9-13(21(12)32)11-2-3-14-17(4-11)41-10-40-14)6-18(16)42-29-26(37)27(23(34)20(8-31)44-29)45-28-25(36)24(35)22(33)19(7-30)43-28/h2-6,9,19-20,22-31,33-37H,7-8,10H2,1H3/t19-,20-,22-,23-,24+,25-,26-,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(OC)=CC2C(=O)C(C3C=C4OCOC4=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIA2CGS0002
PubChem CID
102157747

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 522.92
Topological Polar Surface Area 244.71
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 16
logP 2.53
Molar Refractivity 153.83

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Created at
-
Updated at
19th Oct 2021