2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C47H90NO10P — CID 138291117

IUPAC2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C47H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-45(49)55-40-43(41-56-59(53,54)57-42-44(48)47(51)52)58-46(50)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,43-44H,3-17,19,21-42,48H2,1-2H3,(H,51,52)(H,53,54)/b20-18-
InChIKeyWRTGAAOAWGKQRW-ZZEZOPTASA-N
MW860.21 g/mol
LogP13.24
Rot. Bonds46

About 2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138291117) has the molecular formula C47H90NO10P and a molecular weight of 860.21 g/mol. Its IUPAC name is 2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID138291117
Molecular FormulaC47H90NO10P
Molecular Weight860.21 g/mol
Exact Mass859.63
IUPAC Name2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C47H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-45(49)55-40-43(41-56-59(53,54)57-42-44(48)47(51)52)58-46(50)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,43-44H,3-17,19,21-42,48H2,1-2H3,(H,51,52)(H,53,54)/b20-18-
InChIKeyWRTGAAOAWGKQRW-ZZEZOPTASA-N
XLogP13.24
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.21
LogP ≤ 513.24
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

(2S)-2-amino-3-[[(2S)-3-hexacosanoyloxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134755588
2-amino-3-[hydroxy-[2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 138314998
(2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134719059
(2S)-2-amino-3-[[(2R)-3-[(E)-docos-13-enoyl]oxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134779147
2-amino-3-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 25245395
(2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134780683
2-amino-3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138141358
(2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134747541
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(E)-icos-11-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 134781079
(2S)-2-amino-3-[[(2R)-2-heptadecanoyloxy-3-[(E)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134756687
2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138172073
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134783997

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138291117) is 2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is WRTGAAOAWGKQRW-ZZEZOPTASA-N. The full InChI is InChI=1S/C47H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-45(49)55-40-43(41-56-59(53,54)57-42-44(48)47(51)52)58-46(50)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,43-44H,3-17,19,21-42,48H2,1-2H3,(H,51,52)(H,53,54)/b20-18-.
What are the key properties of 2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 860.21 g/mol, XLogP of 13.24, 46 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138291117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).