(2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C48H76NO10P — CID 134729303

IUPAC(2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC
InChIInChI=1S/C48H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-17,19-20,22-24,27-30,44-45H,3-4,6,9,12,15,18,21,25-26,31-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5+,10-8+,13-11+,16-14+,19-17+,23-20+,24-22+,29-27+,30-28+/t44-,45+/m1/s1
InChIKeyFFOFOPQQJNXLNJ-UCTHSGDKSA-N
MW858.11 g/mol
LogP11.83
Rot. Bonds39

About (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134729303) has the molecular formula C48H76NO10P and a molecular weight of 858.11 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID134729303
Molecular FormulaC48H76NO10P
Molecular Weight858.11 g/mol
Exact Mass857.52
IUPAC Name(2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC
InChIInChI=1S/C48H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-17,19-20,22-24,27-30,44-45H,3-4,6,9,12,15,18,21,25-26,31-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5+,10-8+,13-11+,16-14+,19-17+,23-20+,24-22+,29-27+,30-28+/t44-,45+/m1/s1
InChIKeyFFOFOPQQJNXLNJ-UCTHSGDKSA-N
XLogP11.83
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.11
LogP ≤ 511.83
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 (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 134768156
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 134732151
2-amino-3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138146378
(2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134738135
(2S)-2-amino-3-[[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134719654
2-amino-3-[hydroxy-[3-octadecanoyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 138152459
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 52925524
2-amino-3-[hydroxy-[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-nonanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 138240581
(2S)-2-amino-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 131819801
2-amino-3-[[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138300861
2-amino-3-[[3-heptanoyloxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138286624
2-amino-3-[(2-hexadec-9-enoyloxy-3-octadeca-9,12,15-trienoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 75958437

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134729303) is (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC.
What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is FFOFOPQQJNXLNJ-UCTHSGDKSA-N. The full InChI is InChI=1S/C48H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-17,19-20,22-24,27-30,44-45H,3-4,6,9,12,15,18,21,25-26,31-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5+,10-8+,13-11+,16-14+,19-17+,23-20+,24-22+,29-27+,30-28+/t44-,45+/m1/s1.
What are the key properties of (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 858.11 g/mol, XLogP of 11.83, 39 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134729303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).