[(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate

C77H138N3O29P — CID 58419234

IUPAC[(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(OC)OCCNC(=O)CCCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(C)[C@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O[C@@H]2OC(C)[C@H](O)[C@@H](O)C2O)C1NC(C)=O)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C77H138N3O29P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-60(86)99-50-55(104-61(87)43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)51-101-110(96,97-6)100-47-45-79-59(85)41-38-37-40-58(84)78-44-39-46-98-74-62(80-54(5)83)72(71(57(49-82)106-74)107-75-69(94)66(91)63(88)52(3)102-75)108-77-73(68(93)65(90)56(48-81)105-77)109-76-70(95)67(92)64(89)53(4)103-76/h21-24,52-53,55-57,62-77,81-82,88-95H,7-20,25-51H2,1-6H3,(H,78,84)(H,79,85)(H,80,83)/b23-21?,24-22+/t52?,53?,55-,56?,57?,62?,63+,64+,65+,66?,67-,68+,69+,70?,71+,72-,73?,74-,75+,76+,77+,110?/m1/s1
InChIKeyQVOKGVNDBZWFDZ-JQYDANGUSA-N
MW1600.92 g/mol
LogP5.98
Rot. Bonds60

About [(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate

[(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate (PubChem CID 58419234) has the molecular formula C77H138N3O29P and a molecular weight of 1600.92 g/mol. Its IUPAC name is [(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate
PubChem CID58419234
Molecular FormulaC77H138N3O29P
Molecular Weight1600.92 g/mol
Exact Mass1599.92
IUPAC Name[(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(OC)OCCNC(=O)CCCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(C)[C@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O[C@@H]2OC(C)[C@H](O)[C@@H](O)C2O)C1NC(C)=O)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C77H138N3O29P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-60(86)99-50-55(104-61(87)43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)51-101-110(96,97-6)100-47-45-79-59(85)41-38-37-40-58(84)78-44-39-46-98-74-62(80-54(5)83)72(71(57(49-82)106-74)107-75-69(94)66(91)63(88)52(3)102-75)108-77-73(68(93)65(90)56(48-81)105-77)109-76-70(95)67(92)64(89)53(4)103-76/h21-24,52-53,55-57,62-77,81-82,88-95H,7-20,25-51H2,1-6H3,(H,78,84)(H,79,85)(H,80,83)/b23-21?,24-22+/t52?,53?,55-,56?,57?,62?,63+,64+,65+,66?,67-,68+,69+,70?,71+,72-,73?,74-,75+,76+,77+,110?/m1/s1
InChIKeyQVOKGVNDBZWFDZ-JQYDANGUSA-N
XLogP5.98
TPSA460.80 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds60
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001600.92
LogP ≤ 55.98
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

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 [(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate with MolForge

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Related Compounds

[(2R)-1-[2-[[6-[3-[(2R,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate
CID 158025272
[3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
CID 88899136
[(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 160630868
[(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate
CID 58419224
[(2R)-3-[2-[[6-[3-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 130443906
N'-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]-N-propylhexanediamide;[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid
CID 91078026
N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 160925928
[(2R)-1-[2-[[6-[3-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate
CID 157493910
[3-[2-[[6-[[(2S,5S,6S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 91518212
[3-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 11848047
[(2S)-1-[2-[[6-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-methylphosphoryl]oxy-3-[2-[(E)-prop-1-enyl]octanoyloxy]propan-2-yl] (Z)-octadec-9-enoate
CID 90736816
methyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 101449087

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate?
The IUPAC name of [(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate (CID 58419234) is [(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate.
What is the SMILES notation for [(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate?
The canonical SMILES for [(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(OC)OCCNC(=O)CCCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(C)[C@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O[C@@H]2OC(C)[C@H](O)[C@@H](O)C2O)C1NC(C)=O)OC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of [(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate?
The InChIKey is QVOKGVNDBZWFDZ-JQYDANGUSA-N. The full InChI is InChI=1S/C77H138N3O29P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-60(86)99-50-55(104-61(87)43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)51-101-110(96,97-6)100-47-45-79-59(85)41-38-37-40-58(84)78-44-39-46-98-74-62(80-54(5)83)72(71(57(49-82)106-74)107-75-69(94)66(91)63(88)52(3)102-75)108-77-73(68(93)65(90)56(48-81)105-77)109-76-70(95)67(92)64(89)53(4)103-76/h21-24,52-53,55-57,62-77,81-82,88-95H,7-20,25-51H2,1-6H3,(H,78,84)(H,79,85)(H,80,83)/b23-21?,24-22+/t52?,53?,55-,56?,57?,62?,63+,64+,65+,66?,67-,68+,69+,70?,71+,72-,73?,74-,75+,76+,77+,110?/m1/s1.
What are the key properties of [(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate?
[(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate has a molecular weight of 1600.92 g/mol, XLogP of 5.98, 60 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate is sourced from PubChem (CID 58419234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).