(2S)-2-amino-3-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C48H76NO10P — CID 134768855

IUPAC(2S)-2-amino-3-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCC/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)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC
InChIInChI=1S/C48H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-17,19-20,22-24,27-30,34,36,44-45H,3-7,9,12,15,18,21,25-26,31-33,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b10-8+,13-11+,16-14+,19-17+,23-20+,24-22+,29-27+,30-28+,36-34+/t44-,45+/m1/s1
InChIKeyTVFJQNIQVGMJTL-SRQIZIRGSA-N
MW858.11 g/mol
LogP11.83
Rot. Bonds39

About (2S)-2-amino-3-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134768855) has the molecular formula C48H76NO10P and a molecular weight of 858.11 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID134768855
Molecular FormulaC48H76NO10P
Molecular Weight858.11 g/mol
Exact Mass857.52
IUPAC Name(2S)-2-amino-3-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCC/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)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC
InChIInChI=1S/C48H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-17,19-20,22-24,27-30,34,36,44-45H,3-7,9,12,15,18,21,25-26,31-33,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b10-8+,13-11+,16-14+,19-17+,23-20+,24-22+,29-27+,30-28+,36-34+/t44-,45+/m1/s1
InChIKeyTVFJQNIQVGMJTL-SRQIZIRGSA-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)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(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-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134757899
2-amino-3-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 138195087
2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138296669
(2S)-2-amino-3-[hydroxy-[(2S)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134741398
2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138267249
(2S)-2-amino-3-[[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134774282
(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(Z)-docos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 131823392
(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 131819902
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134782509
(2S)-2-amino-3-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134757378
(2S)-2-amino-3-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134728512
(2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134757487

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134768855) is (2S)-2-amino-3-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(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)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCC/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)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC.
What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is TVFJQNIQVGMJTL-SRQIZIRGSA-N. The full InChI is InChI=1S/C48H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-17,19-20,22-24,27-30,34,36,44-45H,3-7,9,12,15,18,21,25-26,31-33,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b10-8+,13-11+,16-14+,19-17+,23-20+,24-22+,29-27+,30-28+,36-34+/t44-,45+/m1/s1.
What are the key properties of (2S)-2-amino-3-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(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)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134768855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).