Structure Database (LMSD)

Common Name
Neoglabrescin A
Systematic Name
Synonyms
LM ID
LMPR0104320002
Status
Active
Exact Mass
Calculate m/z
450.188985
Formula
C23H30O9
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Rhamnofolane and daphnane diterpenoids [PR010432]

String Representations

InChiKey (Click to copy)
RWOHROIADKDRDD-XESBKENASA-N
InChi (Click to copy)
InChI=1S/C23H30O9/c1-10-7-17-22(28)11(2)8-15(27)9-16(22)19-21(6,31-14(5)26)20(30-13(4)25)23(17,32-19)18(10)29-12(3)24/h7,11,16-20,28H,8-9H2,1-6H3/t11-,16-,17?,18+,19-,20-,21-,22-,23-/m1/s1
SMILES (Click to copy)
[C@@]123O[C@H]([C@@]4([H])CC(=O)C[C@@H](C)[C@]4(O)C1C=C(C)[C@@H]2OC(=O)C)[C@@](C)(OC(=O)C)[C@H]3OC(=O)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Neoboutonia (#316724)
Magnoliopsida (#3398)
Diterpenoids.,
Nat Prod Rep, 2004
Pubmed ID: 15565255

Other Databases

CHEBI ID
185367
PubChem CID
42608249

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 422.93
Topological Polar Surface Area 127.50
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 9
logP 2.96
Molar Refractivity 111.05

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Created at
-
Updated at
23rd Jul 2021