Structure Database (LMSD)

Common Name
Subulin
Systematic Name
6,3',4',5'-Tetrahydroxy-4-methoxyaurone 6-rhamnosyl-(1-4)-glucoside
Synonyms
LM ID
LMPK12130051
Formula
C28H32O16
Exact Mass
Calculate m/z
624.169041
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/
Amomum subulatum (#1008370)
Magnoliopsida (#3398)
Lakshmi & Chauhan,
Indian J. Chem. Sect. B,1977, 1977

String Representations

InChiKey (Click to copy)
VNQWBHCOIDFEBH-XKJOOAMRSA-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/t9-,17+,19-,22+,23+,24+,25+,26+,27-,28+/m0/s1
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=C(O)C=3)OC=1C=C(O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)CO)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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Created at
-
Updated at
31st Dec 2025