Structural Complex
Chemical ID: A1EZJ
IUPAC Name: (2~{R})-2-azanyl-3-[[(2~{R})-2-hexadecanoyloxy-3-pentadecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C37 H72 N O10 P
Molecular weight: 721.942
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 3
Rotatable Bonds: 41
Heavy Atoms: 49
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{R})-2-azanyl-3-[[(2~{R})-2-hexadecanoyloxy-3-pentadecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C37H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32,38H2,1-2H3,(H,41,42)(H,43,44)/t33-,34-/m1/s1
InChIKey InChI 1.06 YMQHGFKMTUEJFL-KKLWWLSJSA-N
SMILES_CANONICAL CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)CO[P](O)(=O)OC[C@@H](N)C(O)=O
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCC)CO[P](O)(=O)OC[CH](N)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](C(=O)O)N
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
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