Structure database (LMSD)

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LM IDLMPK11000003
Common NameChaetoglobosin A
Systematic Name-
Synonyms-
Exact Mass
528.2624 (neutral)    Calculate m/z:
FormulaC32H36N2O5
CategoryPolyketides [PK]
Main ClassCytochalasins [PK11]
Sub Class-
PubChem CID6438437
InChIKeyOUMWCYMRLMEZJH-VOXRAUTJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1
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SMILES
[C@@H]1(C)[C@@]2(C)O[C@H]2[C@@H]2C=CC[C@H](C)C=C(C)[C@@H](O)C(=O)C=CC(=O)[C@@]32C(=O)N[C@@H](CC2=CNC4C=CC=CC2=4)[C@]13[H]
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MS SpectraView MoNA MS spectra     
StatusActive
ReferencesThe Journal of Cell Biology, Vol 92, 69-78, 1982
Calculated physicochemical properties (?):
 Heavy Atoms39Rings6Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
505.75Topological Polar
Surface Area
111.79Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP4.82Molar
Refractivity
149.61