Structure Database (LMSD)

Common Name
Cladrastin 7-O-laminaribioside
Systematic Name
Synonyms
LM ID
LMPK12050109
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)
XXSWXJGGMRMITA-AKCNTYKUSA-N
InChi (Click to copy)
InChI=1S/C30H36O16/c1-39-15-5-4-12(6-17(15)40-2)14-11-42-16-8-19(18(41-3)7-13(16)22(14)33)43-30-27(38)28(24(35)21(10-32)45-30)46-29-26(37)25(36)23(34)20(9-31)44-29/h4-8,11,20-21,23-32,34-38H,9-10H2,1-3H3/t20-,21-,23-,24-,25+,26-,27-,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)=CC2C(=O)C(C3C=C(OC)C(OC)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIA2CGS0004
PubChem CID
102470843

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

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Created at
-
Updated at
19th Oct 2021