Structure database (LMSD)

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LM IDLMPR0104350004
Common NameFusicoccin A
Systematic Name-
Synonyms-
Exact Mass
682.3928 (neutral)    Calculate m/z:
FormulaC36H58O12
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Fusicoccane diterpenoids [PR010435]
PubChem CID52929826
InChIKeyPNWRSESCMBPWCI-CXISALMZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C36H58O12/c1-10-35(6,7)17-45-33-29(41)32(46-21(5)38)30(42)34(48-33)47-31-27-24(18(2)15-44-20(4)37)13-26(39)36(27,8)14-25-22(16-43-9)11-12-23(25)19(3)28(31)40/h10,18-19,22-23,25-26,28-34,39-42H,1,11-17H2,2-9H3/t18-,19-,22-,23+,25?,26+,28-,29?,30?,31-,32?,33+,34+,36+/m1/s1
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SMILES
[C@@H]1(O)[C@H](C)[C@]2([H])CC[C@@]([H])(C2C[C@]2(C)C(=C([C@@]([H])(COC(=O)C)C)C[C@@H]2O)[C@H]1O[C@H]1O[C@@H](C(O)C(OC(=O)C)C1O)OCC(C=C)(C)C)COC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms48Rings4Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
676.84Topological Polar
Surface Area
172.51Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
12
 logP6.04Molar
Refractivity
179.52