[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

C50H79O10P — CID 134747415

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC
InChIInChI=1S/C50H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35,37,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-34,36,38-46H2,1-2H3,(H,55,56)/b7-5+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,37-35+/t47-,48+/m0/s1
InChIKeyLOPJVYQIGGCNOS-GCGGZOSKSA-N
MW871.15 g/mol
LogP12.33
Rot. Bonds40

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate (PubChem CID 134747415) has the molecular formula C50H79O10P and a molecular weight of 871.15 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
PubChem CID134747415
Molecular FormulaC50H79O10P
Molecular Weight871.15 g/mol
Exact Mass870.54
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC
InChIInChI=1S/C50H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35,37,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-34,36,38-46H2,1-2H3,(H,55,56)/b7-5+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,37-35+/t47-,48+/m0/s1
InChIKeyLOPJVYQIGGCNOS-GCGGZOSKSA-N
XLogP12.33
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.15
LogP ≤ 512.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate with MolForge

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Related Compounds

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (Z)-nonadec-9-enoate
CID 138299159
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 138157532
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 138135839
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138120533
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 134773733
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 134772482
[(2R)-1-decanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
CID 134783000
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 134764333
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate
CID 134725409
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] hexadecanoate
CID 138227301
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 53480609
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 52926870

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?
The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate (CID 134747415) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?
The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?
The InChIKey is LOPJVYQIGGCNOS-GCGGZOSKSA-N. The full InChI is InChI=1S/C50H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35,37,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-34,36,38-46H2,1-2H3,(H,55,56)/b7-5+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,37-35+/t47-,48+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate has a molecular weight of 871.15 g/mol, XLogP of 12.33, 40 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 134747415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).