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0OA

Summary
Name:(1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxycyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen (S)-phosphate
Synonyms:phosphatidylinositol ether lipid analogue 24 (PIA24)
Formula:C35 H69 O10 P
Formal charge:0
Formula weight:680.89 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxycyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen (S)-phosphate
OpenEye OEToolkits1.7.6[6-(cyclohexylmethoxy)-2,3,4-tris(oxidanyl)cyclohexyl] (2-methoxy-3-octadecoxy-propyl) hydrogen phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(O)(OC2C(OCC1CCCCC1)CC(O)C(O)C2O)OCC(OC)COCCCCCCCCCCCCCCCCCC
InChIInChI1.03InChI=1S/C35H69O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-42-27-30(41-2)28-44-46(39,40)45-35-32(25-31(36)33(37)34(35)38)43-26-29-22-19-18-20-23-29/h29-38H,3-28H2,1-2H3,(H,39,40)/t30-,31+,32+,33-,34+,35+/m1/s1
InChIKeyInChI1.03WBYCFPKMFURULR-VYXDPQKESA-N
SMILES_CANONICALCACTVS3.370CCCCCCCCCCCCCCCCCCOC[C@H](CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[C@@H]1OCC2CCCCC2)OC
SMILESCACTVS3.370CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)C[CH]1OCC2CCCCC2)OC
SMILES_CANONICALOpenEye OEToolkits1.7.6CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O)OCC2CCCCC2)OC
SMILESOpenEye OEToolkits1.7.6CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O)OCC2CCCCC2)OC

218853

PDB entries from 2024-04-24

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