2-amino-3-[[2-[(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C42H78NO12P — CID 138272927

IUPAC2-amino-3-[[2-[(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCC/C=C\C=C\C(CCCCC)OO
InChIInChI=1S/C42H78NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-28-32-40(44)51-34-38(35-52-56(49,50)53-36-39(43)42(46)47)54-41(45)33-29-25-22-19-16-17-20-23-27-31-37(55-48)30-26-6-4-2/h20,23,27,31,37-39,48H,3-19,21-22,24-26,28-30,32-36,43H2,1-2H3,(H,46,47)(H,49,50)/b23-20-,31-27+
InChIKeyUMYMOMCNVSAIGZ-TVRAAEJBSA-N
MW820.05 g/mol
LogP10.53
Rot. Bonds41

About 2-amino-3-[[2-[(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138272927) has the molecular formula C42H78NO12P and a molecular weight of 820.05 g/mol. Its IUPAC name is 2-amino-3-[[2-[(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-[(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID138272927
Molecular FormulaC42H78NO12P
Molecular Weight820.05 g/mol
Exact Mass819.53
IUPAC Name2-amino-3-[[2-[(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCC/C=C\C=C\C(CCCCC)OO
InChIInChI=1S/C42H78NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-28-32-40(44)51-34-38(35-52-56(49,50)53-36-39(43)42(46)47)54-41(45)33-29-25-22-19-16-17-20-23-27-31-37(55-48)30-26-6-4-2/h20,23,27,31,37-39,48H,3-19,21-22,24-26,28-30,32-36,43H2,1-2H3,(H,46,47)(H,49,50)/b23-20-,31-27+
InChIKeyUMYMOMCNVSAIGZ-TVRAAEJBSA-N
XLogP10.53
TPSA201.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.05
LogP ≤ 510.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134723683
(2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 134765155
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate
CID 138215272
(2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134748573
(2S)-2-amino-3-[hydroxy-[(2S)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134767327
(2R)-2-amino-3-[[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134727117
2-amino-3-[hydroxy-[2-[(Z)-pentadec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 138268613
(2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52925311
2-amino-3-[hydroxy-[3-pentacosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 138145280
(2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52925377
(2R)-2-amino-3-[[(2S)-2-dodecanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134765597
2-amino-3-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 25245395

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-[(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[[2-[(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138272927) is 2-amino-3-[[2-[(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[[2-[(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[[2-[(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCC/C=C\C=C\C(CCCCC)OO.
What is the InChIKey of 2-amino-3-[[2-[(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is UMYMOMCNVSAIGZ-TVRAAEJBSA-N. The full InChI is InChI=1S/C42H78NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-28-32-40(44)51-34-38(35-52-56(49,50)53-36-39(43)42(46)47)54-41(45)33-29-25-22-19-16-17-20-23-27-31-37(55-48)30-26-6-4-2/h20,23,27,31,37-39,48H,3-19,21-22,24-26,28-30,32-36,43H2,1-2H3,(H,46,47)(H,49,50)/b23-20-,31-27+.
What are the key properties of 2-amino-3-[[2-[(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
2-amino-3-[[2-[(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 820.05 g/mol, XLogP of 10.53, 41 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-[(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138272927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).