2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C22H40NO9P — CID 138190403

IUPAC2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C22H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27/h4-5,7-8,19-20,24H,2-3,6,9-18,23H2,1H3,(H,26,27)(H,28,29)/b5-4-,8-7-
InChIKeyJXLBHOJERKLBKR-UTOQUPLUSA-N
MW493.53 g/mol
LogP3.47
Rot. Bonds21

About 2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138190403) has the molecular formula C22H40NO9P and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID138190403
Molecular FormulaC22H40NO9P
Molecular Weight493.53 g/mol
Exact Mass493.24
IUPAC Name2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C22H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27/h4-5,7-8,19-20,24H,2-3,6,9-18,23H2,1H3,(H,26,27)(H,28,29)/b5-4-,8-7-
InChIKeyJXLBHOJERKLBKR-UTOQUPLUSA-N
XLogP3.47
TPSA165.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

2-amino-3-[hydroxy-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 138221280
2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138149718
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 165252014
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate
CID 165192410
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate
CID 165283233
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate
CID 165184748
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate
CID 165281633
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoate
CID 165220210
(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
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138190403) is 2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is JXLBHOJERKLBKR-UTOQUPLUSA-N. The full InChI is InChI=1S/C22H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27/h4-5,7-8,19-20,24H,2-3,6,9-18,23H2,1H3,(H,26,27)(H,28,29)/b5-4-,8-7-.
What are the key properties of 2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 493.53 g/mol, XLogP of 3.47, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138190403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).