Structure Database (LMSD)

Common Name
Linoside B
Systematic Name
Synonyms
LM ID
LMPK12111059
Formula
C30H36O15
Exact Mass
Calculate m/z
636.205425
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
SHCSQYSECQXBOS-FJNPZPDOSA-N
InChi (Click to copy)
InChI=1S/C30H36O15/c1-11-22(33)25(36)27(38)30(42-11)45-29-26(37)23(34)19(10-31)44-28(29)21-17(41-4)9-18-20(24(21)35)13(32)8-15(43-18)12-5-6-14(39-2)16(7-12)40-3/h5-9,11,19,22-23,25-31,33-38H,10H2,1-4H3/t11-,19+,22-,23+,25+,26-,27+,28-,29+,30-/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=C(OC)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FCFCS0002
PubChem CID
102157774

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 543.79
Topological Polar Surface Area 231.34
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 3.32
Molar Refractivity 158.39

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Created at
-
Updated at
5th Jan 2022