Structure Database (LMSD)

Common Name
Fusicoccin A
Systematic Name
Synonyms
LM ID
LMPR0104350004
Formula
C36H56O12
Exact Mass
Calculate m/z
680.37718
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]
Fusicoccane diterpenoids [PR010435]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Diaporthe amygdali (#1214568)
Sordariomycetes (#147550)
Fusicoccin. Part I. The nature of the substituent groups,
J. Chem. Soc. C, 1971

String Representations

InChiKey (Click to copy)
KXTYBXCEQOANSX-WYKQKOHHSA-N
InChi (Click to copy)
InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1
SMILES (Click to copy)
[C@@H]1(O)[C@H](C)[C@]2([H])CC[C@@H](C2=C[C@]2(C)C(=C([C@@H](COC(=O)C)C)C[C@@H]2O)[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(=O)C)[C@H](O)[C@@H](COC(C=C)(C)C)O1)COC

Other Databases

PubChem CID
447573
PDB ID
FSC

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 4
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 674.20
Topological Polar Surface Area 172.51
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 6.04
Molar Refractivity 180.31

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Created at
-
Updated at
23rd Jul 2024