Structure Database (LMSD)

Common Name
Neoglabrescin A
Systematic Name
Synonyms
LM ID
LMPR0104320002
Formula
C23H30O9
Exact Mass
Calculate m/z
450.188985
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

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

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