Structure Database (LMSD)
Common Name
PAT18(24:0(2Me[R],3OH[R],4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S]))
Systematic Name
2-octadecanoyl-3-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-6-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-2'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03001270
Formula
Exact Mass
Calculate m/z
2251.984835
Status
Active (generated by computational methods)
3D model of PAT18(24:0(2Me[R],3OH[R],4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/26:1(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
Main
Classification
String Representations
InChiKey (Click to copy)
CYFQPBOADFQDNS-SSVGTSEPSA-N
InChi (Click to copy)
InChI=1S/C140H266O19/c1-18-23-28-33-38-43-48-53-58-62-63-68-69-74-79-84-89-94-99-111(6)104-115(10)108-119(14)135(148)156-131-123(109-141)153-139(133(130(131)147)158-138(151)122(17)128(145)118(13)107-114(9)102-97-92-87-82-77-72-67-61-56-51-46-41-36-31-26-21-4)159-140-134(155-125(142)103-98-93-88-83-78-73-64-57-52-47-42-37-32-27-22-5)132(157-137(150)121(16)127(144)117(12)106-113(8)101-96-91-86-81-76-71-66-60-55-50-45-40-35-30-25-20-3)129(146)124(154-140)110-152-136(149)120(15)126(143)116(11)105-112(7)100-95-90-85-80-75-70-65-59-54-49-44-39-34-29-24-19-2/h108,111-118,120-124,126-134,139-141,143-147H,18-107,109-110H2,1-17H3/b119-108+/t111-,112-,113-,114-,115-,116-,117-,118-,120+,121+,122+,123+,124+,126+,127+,128+,129+,130-,131+,132-,133+,134+,139+,140+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)/C(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O1)O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis
(#1773)
Actinomycetia
(#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
Mycobacterium
(#1763)
Actinomycetia
(#1760)
Mycobacterial polyacyltrehalose generated by computational means
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
159
Rings
2
Aromatic Rings
0
Rotatable Bonds
119
Van der Waals Molecular Volume
2557.01
Topological Polar Surface Area
284.71
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
19
logP
42.88
Molar Refractivity
672.10
Admin
Created at
-
Updated at
2nd May 2024