Structure Database (LMSD)

Common Name
Subulin
Systematic Name
Synonyms
LM ID
LMPK12130051
Status
Active
Exact Mass
Calculate m/z
624.16904
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
VNQWBHCOIDFEBH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(40-9)44-26-17(8-29)43-28(25(38)23(26)36)41-11-6-14(39-2)18-15(7-11)42-16(21(18)34)5-10-3-12(30)20(33)13(31)4-10/h3-7,9,17,19,22-33,35-38H,8H2,1-2H3
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=C(O)C=3)OC=1C=C(OC1OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C1O)C=C2OC

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 528.88
Topological Polar Surface Area 260.73
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 1.61
Molar Refractivity 148.59

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Created at
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Updated at
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