Structural Complex
Chemical ID: A1BXT
IUPAC Name: (2R)-3-{[(S)-[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-2-{[(10E)-hexadec-10-enoyl]oxy}propyl (9E,14E)-octadeca-9,14-dienoate
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C40 H73 O10 P
Molecular weight: 744.975
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 3
Rotatable Bonds: 42
Heavy Atoms: 51
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2R)-3-{[(S)-[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-2-{[(10E)-hexadec-10-enoyl]oxy}propyl (9E,14E)-octadeca-9,14-dienoate
OpenEye OEToolkits 3.1.0.0 [(2~{R})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[(~{E})-hexadec-10-enoyl]oxy-propyl] (9~{E},14~{E})-octadeca-9,14-dienoate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC\C=C\CCC\C=C\CCC)CCCCCCCC\C=C\CCCCC
InChI InChI 1.06 InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h7,9,12,14,17-18,37-38,41-42H,3-6,8,10-11,13,15-16,19-36H2,1-2H3,(H,45,46)/b9-7+,14-12+,18-17+/t37-,38-/m1/s1
InChIKey InChI 1.06 UAKNDDGOSJFMJQ-JMBLMXHZSA-N
SMILES_CANONICAL CACTVS 3.385 CCCCC\C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C\CCC/C=C/CCC)CO[P](O)(=O)OC[C@H](O)CO
SMILES CACTVS 3.385 CCCCCC=CCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCC=CCCC)CO[P](O)(=O)OC[CH](O)CO
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCCCC/C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCC/C=C/CCC)COP(=O)(O)OC[C@@H](CO)O
SMILES OpenEye OEToolkits 3.1.0.0 CCCCCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC=CCCC)COP(=O)(O)OCC(CO)O
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