Structure Database (LMSD)

Common Name
Subulin
Systematic Name
Synonyms
LM ID
LMPK12130051
Formula
C28H32O16
Exact Mass
Calculate m/z
624.16904
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

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

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

Other Databases

METABOLOMICS ID
FL1ABGGS0001
PubChem CID
42607781

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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Updated at
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