2-amino-3-[hydroxy-[3-pentacosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C46H88NO10P — CID 138145280

IUPAC2-amino-3-[hydroxy-[3-pentacosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
SMILESCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-27-16-14-12-10-8-6-4-2/h12,14,42-43H,3-11,13,15-41,47H2,1-2H3,(H,50,51)(H,52,53)/b14-12-
InChIKeyDNGHRLYQGDJDKP-OWBHPGMISA-N
MW846.18 g/mol
LogP12.85
Rot. Bonds45

About 2-amino-3-[hydroxy-[3-pentacosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[3-pentacosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 138145280) has the molecular formula C46H88NO10P and a molecular weight of 846.18 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[3-pentacosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[hydroxy-[3-pentacosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
PubChem CID138145280
Molecular FormulaC46H88NO10P
Molecular Weight846.18 g/mol
Exact Mass845.61
IUPAC Name2-amino-3-[hydroxy-[3-pentacosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
SMILESCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-27-16-14-12-10-8-6-4-2/h12,14,42-43H,3-11,13,15-41,47H2,1-2H3,(H,50,51)(H,52,53)/b14-12-
InChIKeyDNGHRLYQGDJDKP-OWBHPGMISA-N
XLogP12.85
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.18
LogP ≤ 512.85
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
2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138291117
(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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[hydroxy-[3-pentacosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[hydroxy-[3-pentacosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 138145280) is 2-amino-3-[hydroxy-[3-pentacosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[hydroxy-[3-pentacosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[hydroxy-[3-pentacosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[hydroxy-[3-pentacosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?
The InChIKey is DNGHRLYQGDJDKP-OWBHPGMISA-N. The full InChI is InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-27-16-14-12-10-8-6-4-2/h12,14,42-43H,3-11,13,15-41,47H2,1-2H3,(H,50,51)(H,52,53)/b14-12-.
What are the key properties of 2-amino-3-[hydroxy-[3-pentacosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?
2-amino-3-[hydroxy-[3-pentacosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 846.18 g/mol, XLogP of 12.85, 45 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[hydroxy-[3-pentacosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 138145280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).