Structure Database (LMSD)
Common Name
PAT16(24:0(2Me[R],3OH[R],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]))
Systematic Name
2-O-hexadecanoyl-3-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-6-O-(2,4S,6S-trimethyl-2E-docosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000532
Formula
Exact Mass
Calculate m/z
2117.854155
Status
Active (generated by computational methods)
3D model of PAT16(24:0(2Me[R],3OH[R],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]))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Mycobacterium
(#1763)
Actinomycetes
(#1760)
Mycobacterial polyacyltrehalose generated by computational means
Mycobacterium tuberculosis
(#1773)
Actinomycetes
(#1760)
Asymmetric Total Synthesis and Structural Revision of DAT2, an Antigenic Glycolipid from Mycobacterium tuberculosis.,
Angew Chem Int Ed Engl, 2024
Angew Chem Int Ed Engl, 2024
Pubmed ID:
38456226
String Representations
InChiKey (Click to copy)
QKEKDTFSPXUCCZ-JFCVDGRQSA-N
InChi (Click to copy)
InChI=1S/C133H248O17/c1-18-23-28-33-38-43-48-53-57-59-61-65-69-74-79-84-89-94-108(8)99-112(12)103-116(16)130(141)149-126-123(138)124(147-129(140)115(15)102-111(11)98-107(7)93-88-83-78-73-68-64-56-51-46-41-36-31-26-21-4)118(104-134)144-132(126)150-133-127(146-120(135)96-91-86-81-76-71-62-52-47-42-37-32-27-22-5)125(148-131(142)117(17)121(136)113(13)100-109(9)95-90-85-80-75-70-66-60-58-54-49-44-39-34-29-24-19-2)122(137)119(145-133)105-143-128(139)114(14)101-110(10)97-106(6)92-87-82-77-72-67-63-55-50-45-40-35-30-25-20-3/h101-103,106-113,117-119,121-127,132-134,136-138H,18-100,104-105H2,1-17H3/b114-101+,115-102+,116-103+/t106-,107-,108-,109-,110-,111-,112-,113-,117+,118+,119+,121+,122+,123-,124+,125-,126+,127+,132+,133+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
150
Rings
2
Aromatic Rings
0
Rotatable Bonds
110
Van der Waals Molecular Volume
2413.05
Topological Polar Surface Area
244.25
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
17
logP
41.48
Molar Refractivity
635.93
Admin
Created at
-
Updated at
2nd May 2024