2-O-hexadecanoyl-3-O-(2,4S,6S-trimethyl-2E-docosenoyl)-6-O-(2,4S,6S-trimethyl-2E-docosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-alpha,alpha-trehalose
PubChem CID
52929869
Structure
Molecular Formula
Synonyms
- 2-O-hexadecanoyl-3-O-(2,4S,6S-trimethyl-2E-docosenoyl)-6-O-(2,4S,6S-trimethyl-2E-docosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-alpha,alpha-trehalose
- PAT16(22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S]))
- LMSL03000032
Molecular Weight
2073.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2011-06-09
- Modify:2025-01-04
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C131H242O16/c1-18-23-28-33-38-43-48-53-57-58-59-64-68-73-78-83-88-93-108(9)98-112(13)102-116(17)129(139)146-124-121(135)122(144-127(137)114(15)100-110(11)96-106(7)91-86-81-76-71-66-62-55-50-45-40-35-30-25-20-3)117(103-132)141-130(124)147-131-125(143-119(133)94-89-84-79-74-69-60-52-47-42-37-32-27-22-5)123(145-128(138)115(16)101-111(12)97-107(8)92-87-82-77-72-67-63-56-51-46-41-36-31-26-21-4)120(134)118(142-131)104-140-126(136)113(14)99-109(10)95-105(6)90-85-80-75-70-65-61-54-49-44-39-34-29-24-19-2/h99-102,105-112,117-118,120-125,130-132,134-135H,18-98,103-104H2,1-17H3/b113-99+,114-100+,115-101+,116-102+/t105-,106-,107-,108-,109-,110-,111-,112-,117?,118?,120+,121?,122+,123?,124-,125+,130+,131+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
JAOCHQMYDXNGQN-NCUXWEIMSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)/C(=O)O[C@@H]1[C@H](OC([C@H](C1O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)CO)O[C@@H]2[C@@H](C([C@@H](C(O2)COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C131H242O16
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- 2-O-hexadecanoyl-3-O-(2,4S,6S-trimethyl-2E-docosenoyl)-6-O-(2,4S,6S-trimethyl-2E-docosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-alpha,alpha-trehalose
- PAT16(22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S]))
- LMSL03000032
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
2073.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
52.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
16
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
107
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
2072.81564646 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
2071.81229163 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
220Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
147
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
3210
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
14
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Metabolomics WorkbenchPAT16(22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S]))https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=29221
- PubChem
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