[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate

C44H81O10P — CID 134741014

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C44H81O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,41-42,45-46H,3-10,12,15,19-40H2,1-2H3,(H,49,50)/b13-11+,16-14+,18-17+/t41-,42+/m0/s1
InChIKeyJIAIEIUMOVSNBT-RHHJXJGBSA-N
MW801.10 g/mol
LogP11.56
Rot. Bonds41

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (PubChem CID 134741014) has the molecular formula C44H81O10P and a molecular weight of 801.10 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
PubChem CID134741014
Molecular FormulaC44H81O10P
Molecular Weight801.10 g/mol
Exact Mass800.56
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C44H81O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,41-42,45-46H,3-10,12,15,19-40H2,1-2H3,(H,49,50)/b13-11+,16-14+,18-17+/t41-,42+/m0/s1
InChIKeyJIAIEIUMOVSNBT-RHHJXJGBSA-N
XLogP11.56
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.10
LogP ≤ 511.56
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'}

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Related Compounds

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 52926332
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate
CID 52926951
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate
CID 134717607
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-icos-11-enoate
CID 134735273
[(2R)-1-decanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
CID 134755722
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate
CID 134719830
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
CID 138211751
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
CID 138192286
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
CID 138261205
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 138146878
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate
CID 138203742
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate
CID 134785307

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?
The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (CID 134741014) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?
The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)CO.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?
The InChIKey is JIAIEIUMOVSNBT-RHHJXJGBSA-N. The full InChI is InChI=1S/C44H81O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,41-42,45-46H,3-10,12,15,19-40H2,1-2H3,(H,49,50)/b13-11+,16-14+,18-17+/t41-,42+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate has a molecular weight of 801.10 g/mol, XLogP of 11.56, 41 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-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate is sourced from PubChem (CID 134741014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).