Structural Complex
Chemical ID: A1C3H
IUPAC Name: (2R)-3-{[(S)-[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (9Z)-octadec-9-enoate
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C42 H79 O10 P
Molecular weight: 775.044
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 3
Rotatable Bonds: 45
Heavy Atoms: 53
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2R)-3-{[(S)-[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (9Z)-octadec-9-enoate
OpenEye OEToolkits 3.1.0.0 [(2~{R})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC/C=C\CCCCCCCC)CCCCCCC/C=C\CCCCCCCC
InChI InChI 1.06 InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17-,20-18-/t39-,40-/m1/s1
InChIKey InChI 1.06 DSNRWDQKZIEDDB-VGHPCWFHSA-N
SMILES_CANONICAL CACTVS 3.385 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCCCC
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
SMILES OpenEye OEToolkits 3.1.0.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC
Chemical Database Mapping
Database Reference ID
PubChem 76956060
ZINC ZINC000087520301
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